├── .gitignore ├── Makefile ├── README.md ├── make.inc ├── scripts ├── gen_kmesh.py ├── plot_unfold_2d.py └── unfold.in ├── test ├── nso │ ├── C.upf │ ├── enk.dat │ ├── plot_unfold.py │ ├── pw.bands.in │ ├── pw.bands.out │ ├── pw.in │ ├── pw.out │ ├── unfold.in │ ├── unfold.png │ └── wnk.dat └── soi │ ├── C.upf │ ├── enk.dat │ ├── plot_unfold.py │ ├── pw.bands.in │ ├── pw.bands.out │ ├── pw.in │ ├── pw.out │ ├── qjob │ ├── unfold.in │ ├── unfold.out │ ├── unfold.png │ └── wnk.dat ├── unfold.f90 └── unfold.in /.gitignore: -------------------------------------------------------------------------------- 1 | *.o 2 | *.mod 3 | *.x 4 | -------------------------------------------------------------------------------- /Makefile: -------------------------------------------------------------------------------- 1 | # Makefile for postprocessing (PP) 2 | 3 | include make.inc 4 | 5 | # location of needed modules and included files (if any) 6 | MODFLAGS= $(BASEMOD_FLAGS) \ 7 | $(MOD_FLAG)$(TOPDIR)/PW/src \ 8 | $(MOD_FLAG)$(TOPDIR)/dft-d3/ 9 | 10 | OBJS = unfold.o 11 | 12 | PWOBJS = $(TOPDIR)/PW/src/libpw.a 13 | QEOBJS = $(TOPDIR)/Modules/libqemod.a $(TOPDIR)/KS_Solvers/libks_solvers.a \ 14 | $(TOPDIR)/FFTXlib/libqefft.a $(TOPDIR)/LAXlib/libqela.a $(TOPDIR)/UtilXlib/libutil.a \ 15 | $(TOPDIR)/dft-d3/libdftd3qe.a $(TOPDIR)/PP/src/libpp.a 16 | 17 | MODULES = $(PWOBJS) $(QEOBJS) 18 | 19 | all : unfold.x 20 | 21 | unfold.x : $(OBJS) $(MODULES) $(LIBOBJS) 22 | $(LD) $(LDFLAGS) -o $@ \ 23 | $(OBJS) $(MODULES) $(LIBOBJS) $(QELIBS) 24 | 25 | clean : 26 | - /bin/rm -f *.x *.o *~ *_tmp.f90 *.d *.mod *.i *.L 27 | 28 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | 2 | ## unfold.x 3 | 4 | Unfolding supercell band structure obtained from Quantum ESPRESSO. 5 | 6 | Young Woo Choi (ywchoi@yonsei.ac.kr) 7 | 8 | ## Compilation 9 | 10 | Modify make.inc to fit your system environment. 11 | You may use the same make.inc for compiling Quantum ESPRESSO distribution. 12 | But, you must specify TOPDIR, which is the top directory of your QE(>6.4). 13 | 14 | ## Usage 15 | 16 | 1. Do supercell scf calculation to converge the charge density. 17 | 2. Do nscf or band calculations for k-points along the primitive Brillouin zone (See K_POINTS section in test/pw.bands.in) 18 | 3. Fill up the input file for unfold.x: Here the SC variable refers to the supercell matrix such that [t1 t2 t3]^T = SC [a1 a2 a3]^T. 19 | 20 | ``` 21 | &inputpp 22 | outdir = './' 23 | prefix = 'graphene' 24 | first_band = 1 25 | last_band = 18 26 | SC(1,:) = 2, 0, 0 27 | SC(2,:) = 0, 2, 0 28 | SC(3,:) = 0, 0, 1 29 | / 30 | ``` 31 | 32 | 4. mpirun -np X unfold.x -i unfold.in 33 | 5. You get enk.dat (KS eigenvalues from supercell calculation) and wnk.dat (Unfolding weights) 34 | 6. Plot unfolded band structure (refer test/plot_unfold.py) 35 | -------------------------------------------------------------------------------- /make.inc: -------------------------------------------------------------------------------- 1 | # make.inc. Generated from make.inc.in by configure. 2 | 3 | # compilation rules 4 | 5 | .SUFFIXES : 6 | .SUFFIXES : .o .c .f90 .h .fh 7 | 8 | # most fortran compilers can directly preprocess c-like directives: use 9 | # $(MPIF90) $(F90FLAGS) -c $< 10 | # if explicit preprocessing by the C preprocessor is needed, use: 11 | # $(CPP) $(CPPFLAGS) $< -o $*.F90 12 | # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o 13 | # remember the tabulator in the first column !!! 14 | 15 | .f90.o: 16 | $(MPIF90) $(F90FLAGS) -c $< 17 | 18 | .c.o: 19 | $(CC) $(CFLAGS) -c $< 20 | 21 | .h.fh: 22 | $(CPP) $(CPPFLAGS) $< -o $*.fh 23 | 24 | 25 | 26 | # Top QE directory, useful for locating libraries, linking QE with plugins 27 | # The following syntax should always point to TOPDIR: 28 | TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST)))) 29 | # if it doesn't work, uncomment the following line (edit if needed): 30 | 31 | TOPDIR = /work/08203/ywchoi92/frontera/Codes/qe/6.8 32 | 33 | # DFLAGS = precompilation options (possible arguments to -D and -U) 34 | # used by the C compiler and preprocessor 35 | # To use libxc (v>=4.3.0), add -D__LIBXC to DFLAGS 36 | # See include/defs.h.README for a list of options and their meaning 37 | # With the exception of IBM xlf, FDFLAGS = $(DFLAGS) 38 | # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas 39 | 40 | # MANUAL_DFLAGS = additional precompilation option(s), if desired 41 | # BEWARE: it does not work for IBM xlf! Manually edit FDFLAGS 42 | MANUAL_DFLAGS = 43 | DFLAGS = -D__DFTI -D__MPI 44 | FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS) 45 | 46 | # IFLAGS = how to locate directories with *.h or *.f90 file to be included 47 | # typically -I$(TOPDIR)/include -I/some/other/directory/ 48 | # the latter contains .e.g. files needed by FFT libraries 49 | # for libxc add -I/path/to/libxc/include/ 50 | 51 | IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(MKLROOT)/include 52 | 53 | # MOD_FLAG = flag used by f90 compiler to locate modules 54 | 55 | MOD_FLAG = -I 56 | 57 | # BASEMOD_FLAGS points to directories containing basic modules, 58 | # while BASEMODS points to the corresponding module libraries 59 | # Each Makefile can add directories to MODFLAGS and libraries to QEMODS 60 | 61 | BASEMOD_FLAGS= $(MOD_FLAG)$(TOPDIR)/upflib \ 62 | $(MOD_FLAG)$(TOPDIR)/XClib \ 63 | $(MOD_FLAG)$(TOPDIR)/Modules \ 64 | $(MOD_FLAG)$(TOPDIR)/FFTXlib \ 65 | $(MOD_FLAG)$(TOPDIR)/LAXlib \ 66 | $(MOD_FLAG)$(TOPDIR)/UtilXlib \ 67 | $(MOD_FLAG)$(TOPDIR)/MBD \ 68 | $(MOD_FLAG)$(TOPDIR)/FoX/finclude 69 | 70 | # Compilers: fortran-90, fortran-77, C 71 | # If a parallel compilation is desired, MPIF90 should be a fortran-90 72 | # compiler that produces executables for parallel execution using MPI 73 | # (such as for instance mpif90, mpf90, mpxlf90,...); 74 | # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...) 75 | 76 | MPIF90 = mpiifort 77 | F90 = ifort 78 | CC = icc 79 | 80 | # CUDA Toolkit path 81 | CUDA_PATH= 82 | 83 | # GPU architecture (Kepler: 35, Pascal: 60, Volta: 70 ) 84 | GPU_ARCH= 85 | 86 | # CUDA runtime (Pascal: 8.0, Volta: 9.0) 87 | CUDA_RUNTIME= 88 | 89 | # CUDA F90 Flags 90 | CUDA_F90FLAGS= $(MOD_FLAG)$(TOPDIR)/external/devxlib/src 91 | 92 | # C preprocessor and preprocessing flags - for explicit preprocessing, 93 | # if needed (see the compilation rules above) 94 | # preprocessing flags must include DFLAGS and IFLAGS 95 | 96 | CPP = cpp 97 | CPPFLAGS = -P -traditional -Uvector $(DFLAGS) $(IFLAGS) 98 | 99 | # compiler flags: C, F90 100 | # C flags must include DFLAGS and IFLAGS 101 | # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax 102 | 103 | CFLAGS = -O3 $(DFLAGS) $(IFLAGS) 104 | F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(CUDA_F90FLAGS) $(IFLAGS) $(MODFLAGS) 105 | 106 | # compiler flags with and without optimization for fortran-77 107 | # the latter is NEEDED to properly compile dlamch.f, used by lapack 108 | FFLAGS = -O2 -assume byterecl -g -traceback 109 | FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback 110 | 111 | # compiler flag needed by some compilers when the main program is not fortran 112 | # Currently used for Yambo 113 | 114 | FFLAGS_NOMAIN = -nofor_main 115 | 116 | # Linker, linker-specific flags (if any) 117 | # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty 118 | # for libxc, set LD_LIBS=-L/path/to/libxc/lib/ -lxcf03 -lxc 119 | # If libxc release is 5.0.0 replace -lxcf03 with -lxcf90 120 | 121 | LD = mpiifort 122 | LDFLAGS = 123 | LD_LIBS = 124 | 125 | # External Libraries (if any) : blas, lapack, fft, MPI 126 | 127 | # If you have nothing better, use the local copy 128 | # BLAS_LIBS = $(TOPDIR)/LAPACK/libblas.a 129 | 130 | BLAS_LIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core 131 | 132 | # If you have nothing better, use the local copy 133 | # LAPACK_LIBS_SWITCH = internal 134 | # LAPACK_LIBS = $(TOPDIR)/LAPACK/liblapack.a 135 | 136 | LAPACK_LIBS = 137 | LAPACK_LIBS_SWITCH = external 138 | 139 | SCALAPACK_LIBS = 140 | 141 | # nothing needed here if the the internal copy of FFTW is compiled 142 | # (needs -D__FFTW in DFLAGS) 143 | 144 | FFT_LIBS = 145 | 146 | # HDF5 147 | HDF5_LIBS = 148 | FOX_LIB = -L$(TOPDIR)/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common\ 149 | -lFoX_utils -lFoX_fsys 150 | FOX_FLAGS = 151 | 152 | # MPI libraries (should not be needed) 153 | 154 | MPI_LIBS = 155 | 156 | # IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS 157 | 158 | MASS_LIBS = 159 | 160 | # library for many-body dispersion 161 | 162 | MBD_LIBS= $(TOPDIR)/MBD/libmbd.a 163 | 164 | # CUDA libraries 165 | CUDA_LIBS= -L$(TOPDIR)/external/devxlib/src -ldevXlib 166 | CUDA_EXTLIBS = devxlib 167 | 168 | # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv 169 | 170 | AR = ar 171 | ARFLAGS = ruv 172 | 173 | # ranlib command. If ranlib is not needed (it isn't in most cases) use 174 | # RANLIB = echo 175 | 176 | RANLIB = ranlib 177 | 178 | # all internal and external libraries - do not modify 179 | 180 | FLIB_TARGETS = all 181 | 182 | LIBOBJS = $(TOPDIR)/clib/clib.a $(TOPDIR)/upflib/libupf.a $(TOPDIR)/MBD/libmbd.a $(TOPDIR)/XClib/xc_lib.a 183 | LIBXC_LIBS = 184 | QELIBS = $(MBD_LIBS) $(LIBXC_LIBS) \ 185 | $(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \ 186 | $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(HDF5_LIBS) $(LD_LIBS) 187 | 188 | # wget or curl - useful to download from network 189 | WGET = wget -O 190 | 191 | # Install directory - "make install" copies *.x executables there 192 | PREFIX = /usr/local 193 | -------------------------------------------------------------------------------- /scripts/gen_kmesh.py: -------------------------------------------------------------------------------- 1 | from numpy import * 2 | 3 | kz = 0.0 4 | 5 | nk = 30 6 | 7 | v1 = array([1,-1]) 8 | v2 = array([1, 1]) 9 | 10 | for n1 in arange(nk): 11 | for n2 in arange(nk): 12 | k = n1*v1/nk + n2*v2/nk 13 | 14 | print (f'{k[0]:10.6f} {k[1]:10.6f} {kz:10.6f}') 15 | -------------------------------------------------------------------------------- /scripts/plot_unfold_2d.py: -------------------------------------------------------------------------------- 1 | from numpy import * 2 | import matplotlib.pyplot as plt 3 | from multiprocessing import Pool 4 | from functools import partial 5 | from scipy import interpolate 6 | from scipy.spatial import distance_matrix 7 | import time 8 | from concurrent.futures import ThreadPoolExecutor 9 | 10 | debug = True 11 | 12 | def main(): 13 | 14 | print ('Calculating intensity map from grid data') 15 | print ('Author: ywchoi, 2020') 16 | 17 | print ('[Setup]') 18 | # crystal structure 19 | at_tetra = array([[8.80625,0.0,0.0], 20 | [0.0,8.80625,0.0], 21 | [0.0,0.0,12.7127]]).T # Ang 22 | bg_tetra = 2*pi*linalg.inv(at_tetra).T # Ang^{-1} 23 | SC = array([[1,1,0],[-1,1,0],[0,0,2]], dtype=float64) 24 | 25 | at_cubic = matmul(at_tetra, linalg.inv(SC)) 26 | bg_cubic = 2*pi*linalg.inv(at_cubic).T # Ang^{-1} 27 | 28 | # control parameters 29 | read_intensity = False 30 | nprocs = 16 31 | qz_frac = 0.0 32 | 33 | # broadenings 34 | sigk = 0.03 # Ang^{-1} 35 | sigE = 0.03 # eV 36 | 37 | print (f' read_intensity = {read_intensity}') 38 | print (f' nprocs = {nprocs}') 39 | print (f' qz_frac = {qz_frac}') 40 | print (f' sigk = {sigk}') 41 | print (f' sigE = {sigE}') 42 | 43 | print (f'[Energy and q-grid]') 44 | # q-grid and energy grid 45 | dimq = 100 46 | nq = dimq*dimq 47 | # qxlim = [-0.5*bg_cubic[0,0], 1.5*bg_cubic[0,0]] 48 | # qylim = [-0.5*bg_cubic[1,0], 1.5*bg_cubic[1,0]] 49 | qxlim = [-0.5*bg_tetra[0,0], 1.5*bg_tetra[0,0]] 50 | qylim = [-0.5*bg_tetra[1,1], 1.5*bg_tetra[1,1]] 51 | qx = linspace(qxlim[0], qxlim[1], dimq) 52 | qy = linspace(qylim[0], qylim[1], dimq) 53 | qz = qz_frac*bg_tetra[2,2] 54 | 55 | qpoints = zeros((nq,3)) 56 | iq = 0 57 | for ix in range(dimq): 58 | for iy in range(dimq): 59 | qpoints[iq,0] = qx[ix] 60 | qpoints[iq,1] = qx[iy] 61 | qpoints[iq,2] = qz 62 | iq += 1 63 | 64 | print (f' dimq = {dimq}') 65 | 66 | energies = [-.4] 67 | ne = len(energies) 68 | 69 | print (f' energies = {energies}') 70 | 71 | ef = 2.848630612 72 | enk = 13.605*loadtxt('./enk.dat') - ef 73 | nbnd, nk = shape(enk) 74 | wnk = loadtxt('wnk.dat') 75 | # wnk = ones((nbnd,nk)) 76 | 77 | klist = loadtxt('./kmesh') 78 | # k-points in cartesian coordinate (Ang^{-1}) 79 | kpoints = einsum('xi,ki->kx', bg_tetra, klist[:,:3]) 80 | 81 | print ('[Expanding data]') 82 | print (f' before: nbnd, nk = {nbnd} {nk}') 83 | kpoints, enk, wnk = expand_data(bg_tetra, kpoints, enk, wnk) 84 | nbnd, nk = shape(enk) 85 | print (f' after: nbnd, nk = {nbnd} {nk}') 86 | 87 | dimk = int32(sqrt(nk)) 88 | 89 | print ('[Grid data to intensity]') 90 | intensity = grid2intensity(qpoints, energies, kpoints, enk, wnk, sigk, sigE, nprocs) 91 | 92 | print ('[Plotting]') 93 | ie = 0 94 | energy = energies[ie] 95 | 96 | qx = qpoints[:,0].reshape((dimq,dimq)) 97 | qy = qpoints[:,1].reshape((dimq,dimq)) 98 | kx = kpoints[:,0].reshape((dimk,dimk)) 99 | ky = kpoints[:,1].reshape((dimk,dimk)) 100 | 101 | z = intensity[:,ie].reshape((dimq,dimq)) 102 | 103 | plt.pcolormesh(qx, qy, z, cmap='afmhot') 104 | 105 | for ibnd in range(nbnd): 106 | if enk[ibnd,:].max()energy: 109 | break 110 | ek = enk[ibnd,:].reshape((dimk, dimk)) 111 | plt.contour(kx, ky, ek, levels=[energy], colors='white', linestyles='solid') 112 | 113 | plt.xlim(qxlim[0], qxlim[1]) 114 | plt.ylim(qylim[0], qylim[1]) 115 | plt.savefig('intensity.png') 116 | plt.show() 117 | 118 | return 119 | 120 | def grid2intensity(qpoints, energies, kpoints, enk, wnk, sigk, sigE, nprocs): 121 | 122 | if debug: start = time.time() 123 | 124 | nq = len(qpoints) 125 | ne = len(energies) 126 | nbnd, nk = enk.shape 127 | 128 | intensity = zeros((nq, ne)) 129 | 130 | if debug: start1 = time.time() 131 | dk = distance_matrix(qpoints, kpoints) 132 | if debug: end1 = time.time(); print (f' dk = {end1-start1} s') 133 | # 134 | if debug: start1 = time.time() 135 | I_qk = 1/(sigk*sqrt(2*pi))*exp(-0.5*(dk*dk)/(sigk*sigk)) 136 | if debug: end1 = time.time(); print (f' I_qk = {end1-start1} s') 137 | # 138 | if debug: start1 = time.time() 139 | de = einsum('e,nk->enk', energies, ones((nbnd,nk))) \ 140 | - einsum('e,nk->enk', ones(ne), enk) 141 | if debug: end1 = time.time(); print (f' de = {end1-start1} s') 142 | # 143 | if debug: start1 = time.time() 144 | I_enk = 1/(sigE*sqrt(2*pi))*exp(-0.5*(de*de)/(sigE*sigE)) 145 | I_enk = einsum('nk,enk->enk', wnk, I_enk) 146 | if debug: end1 = time.time(); print (f' I_enk = {end1-start1} s') 147 | # 148 | if debug: start1 = time.time() 149 | with ThreadPoolExecutor(max_workers=nprocs) as executor: 150 | jobs = executor.map(lambda I_k: einsum('k,enk->e', I_k, I_enk), I_qk) 151 | for iq, intensity_q in enumerate(jobs): 152 | intensity[iq,:] = intensity_q 153 | if debug: end1 = time.time(); print (f' intensity = {end1-start1} s') 154 | # 155 | if debug: end = time.time(); print (f' grid2intensity: {end-start} s') 156 | 157 | return intensity 158 | 159 | def expand_data(bg, kpoints, enk, wnk): 160 | 161 | nbnd, nk = shape(enk) 162 | 163 | nmin, nmax = -1, 1 164 | 165 | lsc = nmax-nmin+1 166 | nsc = lsc*lsc 167 | nktot = nk*nsc 168 | 169 | kpoints_all = zeros((nktot,3)) 170 | enk_all = zeros((nbnd,nktot)) 171 | wnk_all = zeros((nbnd,nktot)) 172 | 173 | dimk = int(sqrt(nk)) 174 | ik = 0 175 | for i1 in arange(nmin,nmax+1): 176 | for ik1 in range(dimk): 177 | for i2 in arange(nmin,nmax+1): 178 | for ik2 in range(dimk): 179 | 180 | ik0 = ik1*dimk+ik2 181 | 182 | k = i1*bg[:,0]+i2*bg[:,1]+kpoints[ik0,:] 183 | kpoints_all[ik,:] = k 184 | enk_all[:,ik] = enk[:,ik0] 185 | wnk_all[:,ik] = wnk[:,ik0] 186 | 187 | ik += 1 188 | return kpoints_all, enk_all, wnk_all 189 | 190 | if __name__ == '__main__': 191 | main() 192 | -------------------------------------------------------------------------------- /scripts/unfold.in: -------------------------------------------------------------------------------- 1 | &inputpp 2 | outdir = './' 3 | prefix = 'MAPI' 4 | first_band = 1 5 | last_band = 210 6 | SC(1,:) = 1, 1, 0 7 | SC(2,:) = -1, 1, 0 8 | SC(3,:) = 0, 0, 2 9 | sumover_G_uc = F 10 | / 11 | -------------------------------------------------------------------------------- /test/nso/enk.dat: -------------------------------------------------------------------------------- 1 | # nbnd, nk = 18 51 2 | -1.615957 -1.615751 -1.615097 -1.613933 -1.612315 -1.610208 -1.607651 -1.604622 -1.601139 -1.597185 -1.592757 -1.587875 -1.582501 -1.576720 -1.570451 -1.563728 -1.556570 -1.548968 -1.540862 -1.532324 -1.523326 -1.513880 -1.504007 -1.493676 -1.482931 -1.471735 -1.477213 -1.482249 -1.486833 -1.490908 -1.494579 -1.497794 -1.500561 -1.502865 -1.504689 -1.506059 -1.506971 -1.507425 -1.507425 -1.506971 -1.506059 -1.504689 -1.502865 -1.500561 -1.497794 -1.494579 -1.490908 -1.486833 -1.482249 -1.477213 -1.471735 3 | -1.227983 -1.231164 -1.239267 -1.250243 -1.262490 -1.275217 -1.288167 -1.301021 -1.313729 -1.326084 -1.338221 -1.349921 -1.361295 -1.372318 -1.382927 -1.393115 -1.402929 -1.412283 -1.421233 -1.429709 -1.437819 -1.445535 -1.452758 -1.459506 -1.465842 -1.471735 -1.477211 -1.482247 -1.486831 -1.490906 -1.494577 -1.497792 -1.500559 -1.502863 -1.504687 -1.506057 -1.506969 -1.507423 -1.507423 -1.506969 -1.506057 -1.504687 -1.502863 -1.500559 -1.497792 -1.494577 -1.490906 -1.486831 -1.482247 -1.477211 -1.471735 4 | -1.227980 -1.231157 -1.239262 -1.250239 -1.262487 -1.275214 -1.288164 -1.301018 -1.313727 -1.326082 -1.338219 -1.349919 -1.361293 -1.372316 -1.382925 -1.393113 -1.402927 -1.412281 -1.421231 -1.429707 -1.437817 -1.445533 -1.452756 -1.459504 -1.465840 -1.471732 -1.460167 -1.448255 -1.435858 -1.423082 -1.409898 -1.396301 -1.382263 -1.367919 -1.353246 -1.338310 -1.322905 -1.307219 -1.307219 -1.322905 -1.338310 -1.353246 -1.367919 -1.382263 -1.396301 -1.409898 -1.423082 -1.435858 -1.448255 -1.460167 -1.471732 5 | -1.227974 -1.227776 -1.227149 -1.226095 -1.224748 -1.222943 -1.220734 -1.218156 -1.215155 -1.211766 -1.207992 -1.203810 -1.199262 -1.194253 -1.188904 -1.183229 -1.177060 -1.170466 -1.163505 -1.156251 -1.148448 -1.140335 -1.131807 -1.122883 -1.113535 -1.103865 -1.114925 -1.128190 -1.142830 -1.158456 -1.174800 -1.191382 -1.208210 -1.225143 -1.241812 -1.258518 -1.274963 -1.291220 -1.291220 -1.274963 -1.258518 -1.241812 -1.225143 -1.208210 -1.191382 -1.174800 -1.158456 -1.142830 -1.128190 -1.114925 -1.103865 6 | -1.151902 -1.151687 -1.151066 -1.150014 -1.148674 -1.146870 -1.144721 -1.142229 -1.139309 -1.136089 -1.132548 -1.128736 -1.124606 -1.120179 -1.115545 -1.110826 -1.105896 -1.101139 -1.096614 -1.092597 -1.089370 -1.087418 -1.087407 -1.089896 -1.095390 -1.103854 -1.093688 -1.083282 -1.072492 -1.061191 -1.049567 -1.037680 -1.025291 -1.012565 -0.999467 -0.985954 -0.972196 -0.958060 -0.958060 -0.972196 -0.985954 -0.999467 -1.012565 -1.025291 -1.037680 -1.049567 -1.061191 -1.072492 -1.083282 -1.093688 -1.103854 7 | -1.151890 -1.148364 -1.138995 -1.126374 -1.111585 -1.095559 -1.078783 -1.061296 -1.043377 -1.024944 -1.006295 -0.987305 -0.968118 -0.948793 -0.929416 -0.909931 -0.890462 -0.871132 -0.880401 -0.897359 -0.913069 -0.926937 -0.938628 -0.947411 -0.952617 -0.954304 -0.952703 -0.948605 -0.942380 -0.934546 -0.925459 -0.915503 -0.904727 -0.893219 -0.897835 -0.913261 -0.928544 -0.943479 -0.943479 -0.928544 -0.913261 -0.897835 -0.893219 -0.904727 -0.915503 -0.925459 -0.934546 -0.942380 -0.948605 -0.952703 -0.954304 8 | -1.151890 -1.148352 -1.138985 -1.126366 -1.111578 -1.095552 -1.078776 -1.061289 -1.043371 -1.024938 -1.006289 -0.987299 -0.968112 -0.948786 -0.929409 -0.909924 -0.890455 -0.871124 -0.852205 -0.833575 -0.815533 -0.798478 -0.782487 -0.768141 -0.755738 -0.745444 -0.763483 -0.781052 -0.798550 -0.815607 -0.832578 -0.849149 -0.865662 -0.881899 -0.881056 -0.868374 -0.855289 -0.841832 -0.841832 -0.855289 -0.868374 -0.881056 -0.881899 -0.865662 -0.849149 -0.832578 -0.815607 -0.798550 -0.781052 -0.763483 -0.745444 9 | -0.735105 -0.734872 -0.734178 -0.732799 -0.730956 -0.728442 -0.725373 -0.721754 -0.717608 -0.722312 -0.738174 -0.754842 -0.772016 -0.789874 -0.807939 -0.826366 -0.844691 -0.862789 -0.852197 -0.833567 -0.815524 -0.798469 -0.782477 -0.768130 -0.755727 -0.745442 -0.737647 -0.731951 -0.727922 -0.725159 -0.723729 -0.739221 -0.754515 -0.769673 -0.784613 -0.799389 -0.813909 -0.828057 -0.828057 -0.813909 -0.799389 -0.784613 -0.769673 -0.754515 -0.739221 -0.723729 -0.725159 -0.727922 -0.731951 -0.737647 -0.745442 10 | -0.645062 -0.646109 -0.649071 -0.654233 -0.661847 -0.670995 -0.681793 -0.693980 -0.707554 -0.712887 -0.707537 -0.701689 -0.695277 -0.688417 -0.680944 -0.672973 -0.664516 -0.662650 -0.663380 -0.663700 -0.663498 -0.672524 -0.690756 -0.709220 -0.727429 -0.745433 -0.737637 -0.731943 -0.727915 -0.725153 -0.723396 -0.722233 -0.721438 -0.721053 -0.720770 -0.720589 -0.720496 -0.720422 -0.720422 -0.720496 -0.720589 -0.720770 -0.721053 -0.721438 -0.722233 -0.723396 -0.725153 -0.727915 -0.731943 -0.737637 -0.745433 11 | -0.645061 -0.645147 -0.645274 -0.645745 -0.646354 -0.647167 -0.648185 -0.649457 -0.650670 -0.651905 -0.653366 -0.654839 -0.656318 -0.657782 -0.659147 -0.660478 -0.661682 -0.662641 -0.663371 -0.663691 -0.663488 -0.662627 -0.660694 -0.657288 -0.652236 -0.645230 -0.661089 -0.676781 -0.692512 -0.708062 -0.723391 -0.722229 -0.721434 -0.721050 -0.720768 -0.720587 -0.720494 -0.720420 -0.720420 -0.720494 -0.720587 -0.720768 -0.721050 -0.721434 -0.722229 -0.723391 -0.708062 -0.692512 -0.676781 -0.661089 -0.645230 12 | -0.645055 -0.645140 -0.645268 -0.645739 -0.646347 -0.647161 -0.648179 -0.649451 -0.650663 -0.651899 -0.653359 -0.654832 -0.656311 -0.657775 -0.659139 -0.660471 -0.661674 -0.655536 -0.645984 -0.635900 -0.654037 -0.662617 -0.660683 -0.657277 -0.652225 -0.645219 -0.636641 -0.626469 -0.615256 -0.603457 -0.591882 -0.595622 -0.598893 -0.601616 -0.603749 -0.605305 -0.606302 -0.606819 -0.606819 -0.606302 -0.605305 -0.603749 -0.601616 -0.598893 -0.595622 -0.591882 -0.603457 -0.615256 -0.626469 -0.636641 -0.645219 13 | -0.390995 -0.392303 -0.395255 -0.400179 -0.406756 -0.415143 -0.425452 -0.436927 -0.449617 -0.463573 -0.478458 -0.494142 -0.510270 -0.527299 -0.544534 -0.562371 -0.580390 -0.598530 -0.616958 -0.635411 -0.625301 -0.614248 -0.602717 -0.614185 -0.629694 -0.645218 -0.636631 -0.626460 -0.615248 -0.603451 -0.591880 -0.595621 -0.598891 -0.601615 -0.603747 -0.605304 -0.606300 -0.606818 -0.606818 -0.606300 -0.605304 -0.603747 -0.601615 -0.598891 -0.595621 -0.591880 -0.603451 -0.615248 -0.626460 -0.636631 -0.645218 14 | -0.390977 -0.391748 -0.393313 -0.395914 -0.399539 -0.404152 -0.409801 -0.416317 -0.423751 -0.432179 -0.441575 -0.451670 -0.462295 -0.473766 -0.485863 -0.498538 -0.511712 -0.525471 -0.539422 -0.554009 -0.568660 -0.583522 -0.598837 -0.590681 -0.578246 -0.565364 -0.571631 -0.577482 -0.582827 -0.587584 -0.591860 -0.580929 -0.570858 -0.562084 -0.554466 -0.548650 -0.544854 -0.542892 -0.542892 -0.544854 -0.548650 -0.554466 -0.562084 -0.570858 -0.580929 -0.591860 -0.587584 -0.582827 -0.577482 -0.571631 -0.565364 15 | -0.344344 -0.345423 -0.348635 -0.353825 -0.360697 -0.368887 -0.378232 -0.388305 -0.398989 -0.410026 -0.421299 -0.432638 -0.443956 -0.455244 -0.466302 -0.477182 -0.487756 -0.497970 -0.507912 -0.517479 -0.526599 -0.535350 -0.543572 -0.551298 -0.558599 -0.565364 -0.571629 -0.577480 -0.582825 -0.587583 -0.591855 -0.580925 -0.570854 -0.562082 -0.554463 -0.548649 -0.544852 -0.542892 -0.542892 -0.544852 -0.548649 -0.554463 -0.562082 -0.570854 -0.580925 -0.591855 -0.587583 -0.582825 -0.577480 -0.571629 -0.565364 16 | -0.344341 -0.345416 -0.348629 -0.353819 -0.360691 -0.368882 -0.378227 -0.388300 -0.398985 -0.410022 -0.421295 -0.432634 -0.443953 -0.455241 -0.466299 -0.477179 -0.487754 -0.497968 -0.507910 -0.517477 -0.526597 -0.535348 -0.543571 -0.551296 -0.558597 -0.565362 -0.552083 -0.538290 -0.524099 -0.509435 -0.494520 -0.479148 -0.463404 -0.447444 -0.431206 -0.414714 -0.397938 -0.380988 -0.380988 -0.397938 -0.414714 -0.431206 -0.447444 -0.463404 -0.479148 -0.494520 -0.509435 -0.524099 -0.538290 -0.552083 -0.565362 17 | -0.344336 -0.344005 -0.343170 -0.341705 -0.339819 -0.337245 -0.334107 -0.330404 -0.326213 -0.321316 -0.316030 -0.310029 -0.303584 -0.296398 -0.288757 -0.280536 -0.271724 -0.262427 -0.252585 -0.242196 -0.231224 -0.219799 -0.207824 -0.195119 -0.182096 -0.168553 -0.182650 -0.197548 -0.212880 -0.228672 -0.244935 -0.261510 -0.278321 -0.295424 -0.312505 -0.329692 -0.346804 -0.363940 -0.363940 -0.346804 -0.329692 -0.312505 -0.295424 -0.278321 -0.261510 -0.244935 -0.228672 -0.212880 -0.197548 -0.182650 -0.168553 18 | -0.044379 -0.044414 -0.044525 -0.044705 -0.045307 -0.045980 -0.046865 -0.047962 -0.049409 -0.051127 -0.053482 -0.056130 -0.059239 -0.062890 -0.067140 -0.072158 -0.077918 -0.084581 -0.092151 -0.100477 -0.109603 -0.119501 -0.130499 -0.142310 -0.155009 -0.168546 -0.154346 -0.139856 -0.124837 -0.109221 -0.093273 -0.076667 -0.059730 -0.042530 -0.024697 -0.006427 0.012172 0.031231 0.031231 0.012172 -0.006427 -0.024697 -0.042530 -0.059730 -0.076667 -0.093273 -0.109221 -0.124837 -0.139856 -0.154346 -0.168546 19 | -0.044370 -0.042946 -0.038706 -0.031928 -0.022809 -0.011719 0.001051 0.015331 0.030686 0.046996 0.063979 0.081419 0.099209 0.117227 0.128961 0.138132 0.147933 0.158364 0.169429 0.181121 0.193443 0.206391 0.219965 0.234163 0.248984 0.264427 0.256862 0.249923 0.240100 0.218105 0.196007 0.174653 0.153292 0.132165 0.111298 0.090769 0.070584 0.050728 0.050728 0.070584 0.090769 0.111298 0.132165 0.153292 0.174653 0.196007 0.218105 0.240100 0.249923 0.256862 0.264427 20 | -------------------------------------------------------------------------------- /test/nso/plot_unfold.py: -------------------------------------------------------------------------------- 1 | from numpy import * 2 | import matplotlib.pyplot as plt 3 | 4 | def main(): 5 | ef = -2.2927 6 | enk = 13.605*loadtxt('./enk.dat') - ef 7 | nbnd, nk = shape(enk) 8 | wnk = loadtxt('wnk.dat') 9 | 10 | kpath = arange(nk)/nk 11 | ymin = -30 12 | ymax = 30 13 | plt.figure(figsize=(4.5,6)) 14 | plt.subplots_adjust(left=.2) 15 | wmax = wnk.max() 16 | for ib, ek in enumerate(enk): 17 | c = zeros((nk,4)) 18 | c[:,2] = 1 19 | c[:,3] = wnk[ib,:]/wmax 20 | plt.scatter(kpath, ek, c=c, edgecolor='none') 21 | plt.plot(kpath, ek, 'k-') 22 | plt.ylim(ymin,ymax) 23 | plt.ylabel('Energy (eV)') 24 | plt.savefig('unfold.png', dpi=300) 25 | plt.show() 26 | main() 27 | -------------------------------------------------------------------------------- /test/nso/pw.bands.in: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation = 'bands', 3 | outdir = './', 4 | prefix = 'graphene', 5 | pseudo_dir = './', 6 | restart_mode = 'from_scratch', 7 | / 8 | &SYSTEM 9 | ecutwfc = 45.0, 10 | ibrav = 0, 11 | nat = 8, 12 | ntyp = 1, 13 | nbnd = 20 14 | / 15 | &ELECTRONS 16 | conv_thr = 1d-08, 17 | / 18 | ATOMIC_SPECIES 19 | C 12.0107 C.upf 20 | ATOMIC_POSITIONS {crystal} 21 | C 0.166667 0.166667 0.000000 22 | C 0.166667 0.666667 0.000000 23 | C 0.666667 0.166667 0.000000 24 | C 0.666667 0.666667 0.000000 25 | C 0.333333 0.333333 0.000000 26 | C 0.333333 0.833333 0.000000 27 | C 0.833333 0.333333 0.000000 28 | C 0.833333 0.833333 0.000000 29 | CELL_PARAMETERS {angstrom} 30 | 4.920000 0.000000 0.000000 31 | 2.460000 4.260845 0.000000 32 | 0.000000 0.000000 20.000000 33 | K_POINTS crystal_b 34 | 2 35 | 0.0 0.0 0.0 50 36 | 1.3333333333 0.6666666667 0.0 50 37 | -------------------------------------------------------------------------------- /test/nso/pw.bands.out: -------------------------------------------------------------------------------- 1 | 2 | Program PWSCF v.6.4.1 starts on 10Dec2019 at 19:57:46 3 | 4 | This program is part of the open-source Quantum ESPRESSO suite 5 | for quantum simulation of materials; please cite 6 | "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 | "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 | URL http://www.quantum-espresso.org", 9 | in publications or presentations arising from this work. More details at 10 | http://www.quantum-espresso.org/quote 11 | 12 | Parallel version (MPI & OpenMP), running on 8 processor cores 13 | Number of MPI processes: 8 14 | Threads/MPI process: 1 15 | 16 | MPI processes distributed on 1 nodes 17 | R & G space division: proc/nbgrp/npool/nimage = 8 18 | Reading input from pw.bands.in 19 | 20 | Current dimensions of program PWSCF are: 21 | Max number of different atomic species (ntypx) = 10 22 | Max number of k-points (npk) = 40000 23 | Max angular momentum in pseudopotentials (lmaxx) = 3 24 | 25 | Atomic positions and unit cell read from directory: 26 | ./graphene.save/ 27 | 28 | 29 | Subspace diagonalization in iterative solution of the eigenvalue problem: 30 | one sub-group per band group will be used 31 | scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) 32 | 33 | Found symmetry operation: I + ( 0.0000 -0.5000 0.0000) 34 | This is a supercell, fractional translations are disabled 35 | Message from routine setup: 36 | DEPRECATED: symmetry with ibrav=0, use correct ibrav instead 37 | 38 | Parallelization info 39 | -------------------- 40 | sticks: dense smooth PW G-vecs: dense smooth PW 41 | Min 133 133 43 14415 14415 2623 42 | Max 134 134 44 14432 14432 2636 43 | Sum 1069 1069 349 115397 115397 21055 44 | 45 | 46 | 47 | bravais-lattice index = 0 48 | lattice parameter (alat) = 9.2975 a.u. 49 | unit-cell volume = 2829.3550 (a.u.)^3 50 | number of atoms/cell = 8 51 | number of atomic types = 1 52 | number of electrons = 32.00 53 | number of Kohn-Sham states= 20 54 | kinetic-energy cutoff = 45.0000 Ry 55 | charge density cutoff = 180.0000 Ry 56 | Exchange-correlation = PBE ( 1 4 3 4 0 0) 57 | 58 | celldm(1)= 9.297453 celldm(2)= 0.000000 celldm(3)= 0.000000 59 | celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 60 | 61 | crystal axes: (cart. coord. in units of alat) 62 | a(1) = ( 1.000000 0.000000 0.000000 ) 63 | a(2) = ( 0.500000 0.866025 0.000000 ) 64 | a(3) = ( 0.000000 0.000000 4.065041 ) 65 | 66 | reciprocal axes: (cart. coord. in units 2 pi/alat) 67 | b(1) = ( 1.000000 -0.577350 0.000000 ) 68 | b(2) = ( 0.000000 1.154701 0.000000 ) 69 | b(3) = ( 0.000000 0.000000 0.246000 ) 70 | 71 | 72 | PseudoPot. # 1 for C read from file: 73 | ./C.upf 74 | MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 75 | Pseudo is Norm-conserving + core correction, Zval = 4.0 76 | Generated using ONCVPSP code by D. R. Hamann 77 | Using radial grid of 1248 points, 4 beta functions with: 78 | l(1) = 0 79 | l(2) = 0 80 | l(3) = 1 81 | l(4) = 1 82 | 83 | atomic species valence mass pseudopotential 84 | C 4.00 12.01070 C ( 1.00) 85 | 86 | 24 Sym. Ops., with inversion, found 87 | 88 | 89 | 90 | Cartesian axes 91 | 92 | site n. atom positions (alat units) 93 | 1 C tau( 1) = ( 0.2500005 0.1443379 0.0000000 ) 94 | 2 C tau( 2) = ( 0.5000005 0.5773506 0.0000000 ) 95 | 3 C tau( 3) = ( 0.7500005 0.1443379 0.0000000 ) 96 | 4 C tau( 4) = ( 1.0000005 0.5773506 0.0000000 ) 97 | 5 C tau( 5) = ( 0.4999995 0.2886748 0.0000000 ) 98 | 6 C tau( 6) = ( 0.7499995 0.7216876 0.0000000 ) 99 | 7 C tau( 7) = ( 0.9999995 0.2886748 0.0000000 ) 100 | 8 C tau( 8) = ( 1.2499995 0.7216876 0.0000000 ) 101 | 102 | number of k points= 51 103 | cart. coord. in units 2pi/alat 104 | k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0392157 105 | k( 2) = ( 0.0266667 0.0000000 0.0000000), wk = 0.0392157 106 | k( 3) = ( 0.0533333 0.0000000 0.0000000), wk = 0.0392157 107 | k( 4) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0392157 108 | k( 5) = ( 0.1066667 0.0000000 0.0000000), wk = 0.0392157 109 | k( 6) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0392157 110 | k( 7) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0392157 111 | k( 8) = ( 0.1866667 0.0000000 0.0000000), wk = 0.0392157 112 | k( 9) = ( 0.2133333 0.0000000 0.0000000), wk = 0.0392157 113 | k( 10) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0392157 114 | k( 11) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0392157 115 | k( 12) = ( 0.2933333 0.0000000 0.0000000), wk = 0.0392157 116 | k( 13) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0392157 117 | k( 14) = ( 0.3466667 0.0000000 0.0000000), wk = 0.0392157 118 | k( 15) = ( 0.3733333 0.0000000 0.0000000), wk = 0.0392157 119 | k( 16) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0392157 120 | k( 17) = ( 0.4266667 0.0000000 0.0000000), wk = 0.0392157 121 | k( 18) = ( 0.4533333 0.0000000 0.0000000), wk = 0.0392157 122 | k( 19) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0392157 123 | k( 20) = ( 0.5066667 0.0000000 0.0000000), wk = 0.0392157 124 | k( 21) = ( 0.5333333 0.0000000 0.0000000), wk = 0.0392157 125 | k( 22) = ( 0.5600000 0.0000000 0.0000000), wk = 0.0392157 126 | k( 23) = ( 0.5866667 0.0000000 0.0000000), wk = 0.0392157 127 | k( 24) = ( 0.6133333 0.0000000 0.0000000), wk = 0.0392157 128 | k( 25) = ( 0.6400000 0.0000000 0.0000000), wk = 0.0392157 129 | k( 26) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0392157 130 | k( 27) = ( 0.6933333 0.0000000 0.0000000), wk = 0.0392157 131 | k( 28) = ( 0.7200000 0.0000000 0.0000000), wk = 0.0392157 132 | k( 29) = ( 0.7466667 0.0000000 0.0000000), wk = 0.0392157 133 | k( 30) = ( 0.7733333 0.0000000 0.0000000), wk = 0.0392157 134 | k( 31) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0392157 135 | k( 32) = ( 0.8266667 0.0000000 0.0000000), wk = 0.0392157 136 | k( 33) = ( 0.8533333 0.0000000 0.0000000), wk = 0.0392157 137 | k( 34) = ( 0.8800000 0.0000000 0.0000000), wk = 0.0392157 138 | k( 35) = ( 0.9066667 0.0000000 0.0000000), wk = 0.0392157 139 | k( 36) = ( 0.9333333 0.0000000 0.0000000), wk = 0.0392157 140 | k( 37) = ( 0.9600000 0.0000000 0.0000000), wk = 0.0392157 141 | k( 38) = ( 0.9866667 0.0000000 0.0000000), wk = 0.0392157 142 | k( 39) = ( 1.0133333 0.0000000 0.0000000), wk = 0.0392157 143 | k( 40) = ( 1.0400000 0.0000000 0.0000000), wk = 0.0392157 144 | k( 41) = ( 1.0666667 0.0000000 0.0000000), wk = 0.0392157 145 | k( 42) = ( 1.0933333 0.0000000 0.0000000), wk = 0.0392157 146 | k( 43) = ( 1.1200000 0.0000000 0.0000000), wk = 0.0392157 147 | k( 44) = ( 1.1466667 0.0000000 0.0000000), wk = 0.0392157 148 | k( 45) = ( 1.1733333 0.0000000 0.0000000), wk = 0.0392157 149 | k( 46) = ( 1.2000000 0.0000000 0.0000000), wk = 0.0392157 150 | k( 47) = ( 1.2266667 0.0000000 0.0000000), wk = 0.0392157 151 | k( 48) = ( 1.2533333 0.0000000 0.0000000), wk = 0.0392157 152 | k( 49) = ( 1.2800000 0.0000000 0.0000000), wk = 0.0392157 153 | k( 50) = ( 1.3066667 0.0000000 0.0000000), wk = 0.0392157 154 | k( 51) = ( 1.3333333 0.0000000 0.0000000), wk = 0.0392157 155 | 156 | Dense grid: 115397 G-vectors FFT dimensions: ( 40, 40, 162) 157 | 158 | Estimated max dynamical RAM per process > 11.56 MB 159 | 160 | Estimated total dynamical RAM > 92.52 MB 161 | 162 | The potential is recalculated from file : 163 | ./graphene.save/charge-density 164 | 165 | Starting wfcs are 32 randomized atomic wfcs 166 | 167 | Band Structure Calculation 168 | Davidson diagonalization with overlap 169 | c_bands: 1 eigenvalues not converged 170 | 171 | ethr = 3.13E-11, avg # of iterations = 40.2 172 | 173 | total cpu time spent up to now is 71.0 secs 174 | 175 | End of band structure calculation 176 | 177 | k = 0.0000 0.0000 0.0000 ( 14337 PWs) bands (ev): 178 | 179 | -21.9862 -16.7076 -16.7075 -16.7074 -15.6724 -15.6723 -15.6723 -10.0016 180 | -8.7765 -8.7765 -8.7764 -5.3198 -5.3195 -4.6850 -4.6850 -4.6849 181 | -0.6038 -0.6037 -0.6037 0.9113 182 | 183 | k = 0.0267 0.0000 0.0000 ( 14351 PWs) bands (ev): 184 | 185 | -21.9834 -16.7508 -16.7507 -16.7047 -15.6695 -15.6243 -15.6241 -9.9984 186 | -8.7908 -8.7777 -8.7776 -5.3375 -5.3300 -4.6997 -4.6996 -4.6804 187 | -0.6043 -0.5843 -0.5842 0.9156 188 | 189 | k = 0.0533 0.0000 0.0000 ( 14335 PWs) bands (ev): 190 | 191 | -21.9745 -16.8611 -16.8610 -16.6962 -15.6610 -15.4968 -15.4967 -9.9890 192 | -8.8311 -8.7794 -8.7793 -5.3777 -5.3513 -4.7434 -4.7433 -4.6691 193 | -0.6058 -0.5266 -0.5265 0.9284 194 | 195 | k = 0.0800 0.0000 0.0000 ( 14338 PWs) bands (ev): 196 | 197 | -21.9587 -17.0104 -17.0104 -16.6819 -15.6467 -15.3251 -15.3250 -9.9702 198 | -8.9013 -8.7858 -8.7857 -5.4447 -5.3867 -4.8140 -4.8140 -4.6491 199 | -0.6082 -0.4344 -0.4343 0.9499 200 | 201 | k = 0.1067 0.0000 0.0000 ( 14362 PWs) bands (ev): 202 | 203 | -21.9367 -17.1771 -17.1770 -16.6635 -15.6285 -15.1239 -15.1238 -9.9452 204 | -9.0049 -8.7941 -8.7940 -5.5342 -5.4360 -4.9075 -4.9075 -4.6235 205 | -0.6164 -0.3103 -0.3102 0.9801 206 | 207 | k = 0.1333 0.0000 0.0000 ( 14360 PWs) bands (ev): 208 | 209 | -21.9080 -17.3502 -17.3502 -16.6390 -15.6040 -14.9058 -14.9057 -9.9110 210 | -9.1294 -8.8052 -8.8051 -5.6483 -5.4988 -5.0190 -5.0189 -4.5884 211 | -0.6256 -0.1594 -0.1593 1.0188 212 | 213 | k = 0.1600 0.0000 0.0000 ( 14388 PWs) bands (ev): 214 | 215 | -21.8732 -17.5264 -17.5264 -16.6089 -15.5747 -14.6776 -14.6775 -9.8692 216 | -9.2763 -8.8190 -8.8189 -5.7886 -5.5756 -5.1461 -5.1460 -4.5458 217 | -0.6376 0.0143 0.0144 1.0661 218 | 219 | k = 0.1867 0.0000 0.0000 ( 14398 PWs) bands (ev): 220 | 221 | -21.8320 -17.7013 -17.7013 -16.5739 -15.5408 -14.4397 -14.4396 -9.8200 222 | -9.4421 -8.8363 -8.8362 -5.9447 -5.6643 -5.2832 -5.2831 -4.4954 223 | -0.6526 0.2086 0.2087 1.1220 224 | 225 | k = 0.2133 0.0000 0.0000 ( 14408 PWs) bands (ev): 226 | 227 | -21.7846 -17.8742 -17.8742 -16.5330 -15.5011 -14.1959 -14.1958 -9.7635 228 | -9.6268 -8.8528 -8.8527 -6.1174 -5.7654 -5.4285 -5.4285 -4.4383 229 | -0.6722 0.4175 0.4176 1.1866 230 | 231 | k = 0.2400 0.0000 0.0000 ( 14396 PWs) bands (ev): 232 | 233 | -21.7308 -18.0423 -18.0423 -16.4869 -15.4573 -13.9451 -13.9450 -9.8275 234 | -9.6993 -8.8696 -8.8695 -6.3072 -5.8801 -5.5787 -5.5786 -4.3717 235 | -0.6956 0.6394 0.6395 1.2597 236 | 237 | k = 0.2667 0.0000 0.0000 ( 14424 PWs) bands (ev): 238 | 239 | -21.6706 -18.2074 -18.2074 -16.4356 -15.4091 -13.6913 -13.6913 -10.0434 240 | -9.6265 -8.8895 -8.8894 -6.5097 -6.0079 -5.7321 -5.7320 -4.2998 241 | -0.7277 0.8705 0.8706 1.3415 242 | 243 | k = 0.2933 0.0000 0.0000 ( 14424 PWs) bands (ev): 244 | 245 | -21.6041 -18.3666 -18.3666 -16.3787 -15.3572 -13.4330 -13.4329 -10.2702 246 | -9.5470 -8.9095 -8.9094 -6.7231 -6.1453 -5.8863 -5.8863 -4.2182 247 | -0.7637 1.1078 1.1078 1.4318 248 | 249 | k = 0.3200 0.0000 0.0000 ( 14420 PWs) bands (ev): 250 | 251 | -21.5310 -18.5214 -18.5213 -16.3168 -15.3010 -13.1719 -13.1718 -10.5038 252 | -9.4597 -8.9297 -8.9296 -6.9426 -6.2898 -6.0403 -6.0403 -4.1305 253 | -0.8060 1.3498 1.3499 1.5309 254 | 255 | k = 0.3467 0.0000 0.0000 ( 14430 PWs) bands (ev): 256 | 257 | -21.4524 -18.6713 -18.6713 -16.2486 -15.2408 -12.9090 -12.9089 -10.7468 258 | -9.3664 -8.9496 -8.9495 -7.1743 -6.4459 -6.1939 -6.1939 -4.0327 259 | -0.8557 1.5950 1.5950 1.6384 260 | 261 | k = 0.3733 0.0000 0.0000 ( 14426 PWs) bands (ev): 262 | 263 | -21.3671 -18.8157 -18.8156 -16.1759 -15.1778 -12.6453 -12.6453 -10.9926 264 | -9.2647 -8.9682 -8.9680 -7.4088 -6.6105 -6.3444 -6.3443 -3.9287 265 | -0.9135 1.7546 1.8411 1.8411 266 | 267 | k = 0.4000 0.0000 0.0000 ( 14436 PWs) bands (ev): 268 | 269 | -21.2756 -18.9543 -18.9543 -16.0986 -15.1136 -12.3802 -12.3801 -11.2433 270 | -9.1563 -8.9863 -8.9862 -7.6514 -6.7829 -6.4924 -6.4924 -3.8169 271 | -0.9818 1.8794 2.0860 2.0861 272 | 273 | k = 0.4267 0.0000 0.0000 ( 14438 PWs) bands (ev): 274 | 275 | -21.1782 -19.0878 -19.0878 -16.0147 -15.0465 -12.1154 -12.1153 -11.4926 276 | -9.0412 -9.0026 -9.0025 -7.8966 -6.9622 -6.6363 -6.6362 -3.6970 277 | -1.0601 2.0127 2.3289 2.3290 278 | 279 | k = 0.4533 0.0000 0.0000 ( 14432 PWs) bands (ev): 280 | 281 | -21.0748 -19.2151 -19.2151 -15.9250 -14.9818 -11.8524 -11.8522 -11.7388 282 | -9.0158 -9.0157 -8.9190 -8.1434 -7.1494 -6.7752 -6.7752 -3.5705 283 | -1.1508 2.1547 2.5705 2.5705 284 | 285 | k = 0.4800 0.0000 0.0000 ( 14438 PWs) bands (ev): 286 | 287 | -20.9645 -19.3369 -19.3368 -15.8303 -14.9202 -11.9785 -11.5948 -11.5947 288 | -9.0257 -9.0256 -8.7891 -8.3941 -7.3392 -6.9105 -6.9105 -3.4366 289 | -1.2538 2.3052 2.8032 2.8033 290 | 291 | k = 0.5067 0.0000 0.0000 ( 14450 PWs) bands (ev): 292 | 293 | -20.8483 -19.4522 -19.4522 -15.7316 -14.8655 -12.2092 -11.3414 -11.3413 294 | -9.0301 -9.0300 -8.6519 -8.6452 -7.5377 -7.0407 -7.0406 -3.2952 295 | -1.3671 2.4643 3.0289 3.0290 296 | 297 | k = 0.5333 0.0000 0.0000 ( 14444 PWs) bands (ev): 298 | 299 | -20.7259 -19.5625 -19.5625 -15.6254 -14.8216 -12.4229 -11.0959 -11.0958 300 | -9.0274 -9.0272 -8.8986 -8.5077 -7.7370 -7.1647 -7.1647 -3.1460 301 | -1.4912 2.6319 3.2461 3.2462 302 | 303 | k = 0.5600 0.0000 0.0000 ( 14460 PWs) bands (ev): 304 | 305 | -20.5974 -19.6675 -19.6675 -15.5151 -14.7951 -12.6116 -10.8638 -10.8637 306 | -9.1501 -9.0155 -9.0154 -8.3573 -7.9392 -7.2838 -7.2838 -2.9905 307 | -1.6259 2.8081 3.4546 3.4547 308 | 309 | k = 0.5867 0.0000 0.0000 ( 14460 PWs) bands (ev): 310 | 311 | -20.4631 -19.7658 -19.7658 -15.3990 -14.7949 -12.7707 -10.6463 -10.6461 312 | -9.3982 -8.9892 -8.9891 -8.2004 -8.1476 -7.3957 -7.3957 -2.8276 313 | -1.7755 2.9928 3.6534 3.6535 314 | 315 | k = 0.6133 0.0000 0.0000 ( 14446 PWs) bands (ev): 316 | 317 | -20.3225 -19.8576 -19.8576 -15.2776 -14.8288 -12.8902 -10.4511 -10.4509 318 | -9.6494 -8.9429 -8.9427 -8.3564 -8.0366 -7.5008 -7.5008 -2.6547 319 | -1.9362 3.1860 3.8289 3.8289 320 | 321 | k = 0.6400 0.0000 0.0000 ( 14442 PWs) bands (ev): 322 | 323 | -20.1763 -19.9438 -19.9438 -15.1504 -14.9035 -12.9610 -10.2823 -10.2822 324 | -9.8972 -8.8741 -8.8740 -8.5674 -7.8674 -7.6001 -7.6001 -2.4775 325 | -2.1090 3.3876 3.7091 3.7091 326 | 327 | k = 0.6667 0.0000 0.0000 ( 14418 PWs) bands (ev): 328 | 329 | -20.0240 -20.0240 -20.0239 -15.0188 -15.0187 -12.9840 -10.1423 -10.1423 330 | -10.1421 -8.7788 -8.7787 -8.7786 -7.6922 -7.6922 -7.6921 -2.2933 331 | -2.2932 3.5977 3.5977 3.5977 332 | 333 | k = 0.6933 0.0000 0.0000 ( 14428 PWs) bands (ev): 334 | 335 | -20.0985 -20.0985 -19.8666 -15.1693 -14.8804 -12.9622 -10.3877 -10.0362 336 | -10.0361 -8.9946 -8.6619 -8.6618 -7.7774 -7.7774 -7.5115 -2.4851 337 | -2.1000 3.4948 3.4948 3.8162 338 | 339 | k = 0.7200 0.0000 0.0000 ( 14452 PWs) bands (ev): 340 | 341 | -20.1670 -20.1670 -19.7045 -15.3498 -14.7388 -12.9064 -10.6268 -9.9587 342 | -9.9586 -9.2081 -8.5235 -8.5234 -7.8570 -7.8570 -7.3238 -2.6878 343 | -1.9028 3.4004 3.4004 3.5679 344 | 345 | k = 0.7467 0.0000 0.0000 ( 14456 PWs) bands (ev): 346 | 347 | -20.2294 -20.2294 -19.5358 -15.5490 -14.5920 -12.8217 -10.8648 -9.9039 348 | -9.9038 -9.4221 -8.3710 -8.3709 -7.9298 -7.9297 -7.1307 -2.8964 349 | -1.6985 3.2667 3.3145 3.3145 350 | 351 | k = 0.7733 0.0000 0.0000 ( 14422 PWs) bands (ev): 352 | 353 | -20.2848 -20.2848 -19.3620 -15.7616 -14.4382 -12.7151 -11.0969 -9.8663 354 | -9.8662 -9.6337 -8.2105 -8.2104 -7.9945 -7.9945 -6.9312 -3.1112 355 | -1.4860 2.9675 3.2371 3.2372 356 | 357 | k = 0.8000 0.0000 0.0000 ( 14428 PWs) bands (ev): 358 | 359 | -20.3348 -20.3348 -19.1826 -15.9840 -14.2801 -12.5915 -11.3278 -9.8468 360 | -9.8423 -9.8422 -8.0530 -8.0529 -8.0527 -8.0526 -6.7283 -3.3325 361 | -1.2690 2.6668 3.1683 3.1683 362 | 363 | k = 0.8267 0.0000 0.0000 ( 14424 PWs) bands (ev): 364 | 365 | -20.3785 -20.3785 -18.9976 -16.2096 -14.1184 -12.4561 -11.5533 -10.0576 366 | -9.8265 -9.8264 -8.1039 -8.1038 -7.9039 -7.9039 -6.5191 -3.5580 367 | -1.0431 2.3763 3.1080 3.1080 368 | 369 | k = 0.8533 0.0000 0.0000 ( 14422 PWs) bands (ev): 370 | 371 | -20.4162 -20.4161 -18.8066 -16.4385 -13.9498 -12.3094 -11.7779 -10.2657 372 | -9.8157 -9.8156 -8.1483 -8.1483 -7.7669 -7.7669 -6.3049 -3.7868 373 | -0.8127 2.0856 3.0562 3.0562 374 | 375 | k = 0.8800 0.0000 0.0000 ( 14458 PWs) bands (ev): 376 | 377 | -20.4475 -20.4475 -18.6115 -16.6689 -13.7767 -12.1529 -11.9988 -10.4719 378 | -9.8104 -9.8104 -8.1854 -8.1854 -7.6475 -7.6475 -6.0878 -4.0194 379 | -0.5787 1.7982 3.0131 3.0131 380 | 381 | k = 0.9067 0.0000 0.0000 ( 14446 PWs) bands (ev): 382 | 383 | -20.4723 -20.4723 -18.4119 -16.8957 -13.5984 -12.2157 -11.9874 -10.6752 384 | -9.8066 -9.8065 -8.2144 -8.2144 -7.5439 -7.5439 -5.8669 -4.2518 385 | -0.3360 1.5143 2.9785 2.9785 386 | 387 | k = 0.9333 0.0000 0.0000 ( 14440 PWs) bands (ev): 388 | 389 | -20.4910 -20.4910 -18.2086 -17.1230 -13.4146 -12.4255 -11.8148 -10.8762 390 | -9.8041 -9.8041 -8.2356 -8.2356 -7.4648 -7.4647 -5.6425 -4.4857 391 | -0.0874 1.2350 2.9525 2.9525 392 | 393 | k = 0.9600 0.0000 0.0000 ( 14438 PWs) bands (ev): 394 | 395 | -20.5034 -20.5034 -17.9990 -17.3468 -13.2274 -12.6335 -11.6368 -11.0738 396 | -9.8028 -9.8028 -8.2492 -8.2491 -7.4131 -7.4131 -5.4142 -4.7185 397 | 0.1656 0.9603 2.9352 2.9352 398 | 399 | k = 0.9867 0.0000 0.0000 ( 14442 PWs) bands (ev): 400 | 401 | -20.5096 -20.5095 -17.7856 -17.5679 -13.0351 -12.8367 -11.4537 -11.2663 402 | -9.8018 -9.8018 -8.2562 -8.2562 -7.3864 -7.3864 -5.1836 -4.9517 403 | 0.4249 0.6902 2.9266 2.9266 404 | 405 | k = 1.0133 0.0000 0.0000 ( 14442 PWs) bands (ev): 406 | 407 | -20.5096 -20.5095 -17.7856 -17.5679 -13.0351 -12.8367 -11.4537 -11.2663 408 | -9.8018 -9.8018 -8.2562 -8.2562 -7.3864 -7.3864 -5.1836 -4.9517 409 | 0.4249 0.6902 2.9266 2.9266 410 | 411 | k = 1.0400 0.0000 0.0000 ( 14438 PWs) bands (ev): 412 | 413 | -20.5034 -20.5034 -17.9990 -17.3468 -13.2274 -12.6335 -11.6368 -11.0738 414 | -9.8028 -9.8028 -8.2492 -8.2491 -7.4131 -7.4131 -5.4142 -4.7185 415 | 0.1656 0.9603 2.9352 2.9352 416 | 417 | k = 1.0667 0.0000 0.0000 ( 14440 PWs) bands (ev): 418 | 419 | -20.4910 -20.4910 -18.2086 -17.1230 -13.4146 -12.4255 -11.8148 -10.8762 420 | -9.8041 -9.8041 -8.2356 -8.2356 -7.4648 -7.4647 -5.6425 -4.4857 421 | -0.0874 1.2350 2.9525 2.9525 422 | 423 | k = 1.0933 0.0000 0.0000 ( 14446 PWs) bands (ev): 424 | 425 | -20.4723 -20.4723 -18.4119 -16.8957 -13.5984 -12.2157 -11.9874 -10.6752 426 | -9.8066 -9.8065 -8.2144 -8.2144 -7.5439 -7.5439 -5.8669 -4.2518 427 | -0.3360 1.5143 2.9785 2.9785 428 | 429 | k = 1.1200 0.0000 0.0000 ( 14458 PWs) bands (ev): 430 | 431 | -20.4475 -20.4475 -18.6115 -16.6689 -13.7767 -12.1529 -11.9988 -10.4719 432 | -9.8104 -9.8104 -8.1854 -8.1854 -7.6475 -7.6475 -6.0878 -4.0194 433 | -0.5787 1.7982 3.0131 3.0131 434 | 435 | k = 1.1467 0.0000 0.0000 ( 14422 PWs) bands (ev): 436 | 437 | -20.4162 -20.4161 -18.8066 -16.4385 -13.9498 -12.3094 -11.7779 -10.2657 438 | -9.8157 -9.8156 -8.1483 -8.1483 -7.7669 -7.7669 -6.3049 -3.7868 439 | -0.8127 2.0856 3.0562 3.0562 440 | 441 | k = 1.1733 0.0000 0.0000 ( 14424 PWs) bands (ev): 442 | 443 | -20.3785 -20.3785 -18.9976 -16.2096 -14.1184 -12.4561 -11.5533 -10.0576 444 | -9.8265 -9.8264 -8.1039 -8.1038 -7.9039 -7.9039 -6.5191 -3.5580 445 | -1.0431 2.3763 3.1080 3.1080 446 | 447 | k = 1.2000 0.0000 0.0000 ( 14428 PWs) bands (ev): 448 | 449 | -20.3348 -20.3348 -19.1826 -15.9840 -14.2801 -12.5915 -11.3278 -9.8468 450 | -9.8423 -9.8422 -8.0530 -8.0529 -8.0527 -8.0526 -6.7283 -3.3325 451 | -1.2690 2.6668 3.1683 3.1683 452 | 453 | k = 1.2267 0.0000 0.0000 ( 14422 PWs) bands (ev): 454 | 455 | -20.2848 -20.2848 -19.3620 -15.7616 -14.4382 -12.7151 -11.0969 -9.8663 456 | -9.8662 -9.6337 -8.2105 -8.2104 -7.9945 -7.9945 -6.9312 -3.1112 457 | -1.4860 2.9675 3.2371 3.2372 458 | 459 | k = 1.2533 0.0000 0.0000 ( 14456 PWs) bands (ev): 460 | 461 | -20.2294 -20.2294 -19.5358 -15.5490 -14.5920 -12.8217 -10.8648 -9.9039 462 | -9.9038 -9.4221 -8.3710 -8.3709 -7.9298 -7.9297 -7.1307 -2.8964 463 | -1.6985 3.2667 3.3145 3.3145 464 | 465 | k = 1.2800 0.0000 0.0000 ( 14452 PWs) bands (ev): 466 | 467 | -20.1670 -20.1670 -19.7045 -15.3498 -14.7388 -12.9064 -10.6268 -9.9587 468 | -9.9586 -9.2081 -8.5235 -8.5234 -7.8570 -7.8570 -7.3238 -2.6878 469 | -1.9028 3.4004 3.4004 3.5679 470 | 471 | k = 1.3067 0.0000 0.0000 ( 14428 PWs) bands (ev): 472 | 473 | -20.0985 -20.0985 -19.8666 -15.1693 -14.8804 -12.9622 -10.3877 -10.0362 474 | -10.0361 -8.9946 -8.6619 -8.6618 -7.7774 -7.7774 -7.5115 -2.4851 475 | -2.1000 3.4948 3.4948 3.8162 476 | 477 | k = 1.3333 0.0000 0.0000 ( 14418 PWs) bands (ev): 478 | 479 | -20.0240 -20.0240 -20.0239 -15.0188 -15.0187 -12.9840 -10.1423 -10.1423 480 | -10.1421 -8.7788 -8.7787 -8.7786 -7.6922 -7.6922 -7.6921 -2.2933 481 | -2.2932 3.5977 3.5977 3.5977 482 | 483 | Writing output data file graphene.save/ 484 | 485 | init_run : 0.86s CPU 0.88s WALL ( 1 calls) 486 | electrons : 67.63s CPU 69.21s WALL ( 1 calls) 487 | 488 | Called by init_run: 489 | wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 490 | potinit : 0.04s CPU 0.05s WALL ( 1 calls) 491 | hinit0 : 0.36s CPU 0.36s WALL ( 1 calls) 492 | 493 | Called by electrons: 494 | c_bands : 67.62s CPU 69.21s WALL ( 1 calls) 495 | v_of_rho : 0.04s CPU 0.04s WALL ( 1 calls) 496 | 497 | Called by c_bands: 498 | init_us_2 : 0.08s CPU 0.08s WALL ( 51 calls) 499 | cegterg : 63.20s CPU 63.93s WALL ( 126 calls) 500 | 501 | Called by sum_band: 502 | 503 | Called by *egterg: 504 | h_psi : 40.09s CPU 40.62s WALL ( 2228 calls) 505 | g_psi : 0.58s CPU 0.58s WALL ( 2051 calls) 506 | cdiaghg : 13.56s CPU 13.77s WALL ( 2102 calls) 507 | 508 | Called by h_psi: 509 | h_psi:pot : 39.92s CPU 40.40s WALL ( 2228 calls) 510 | h_psi:calbec : 3.82s CPU 3.82s WALL ( 2228 calls) 511 | vloc_psi : 33.53s CPU 33.98s WALL ( 2228 calls) 512 | add_vuspsi : 2.55s CPU 2.58s WALL ( 2228 calls) 513 | 514 | General routines 515 | calbec : 3.81s CPU 3.81s WALL ( 2228 calls) 516 | fft : 0.04s CPU 0.04s WALL ( 11 calls) 517 | fftw : 30.06s CPU 30.49s WALL ( 40420 calls) 518 | davcio : 0.00s CPU 0.83s WALL ( 102 calls) 519 | 520 | Parallel routines 521 | fft_scatt_xy : 4.12s CPU 4.05s WALL ( 40431 calls) 522 | fft_scatt_yz : 9.18s CPU 9.11s WALL ( 40431 calls) 523 | 524 | PWSCF : 1m 9.34s CPU 1m14.41s WALL 525 | 526 | 527 | This run was terminated on: 19:59: 1 10Dec2019 528 | 529 | =------------------------------------------------------------------------------= 530 | JOB DONE. 531 | =------------------------------------------------------------------------------= 532 | -------------------------------------------------------------------------------- /test/nso/pw.in: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation = 'scf', 3 | outdir = './', 4 | prefix = 'graphene', 5 | pseudo_dir = './', 6 | restart_mode = 'from_scratch', 7 | / 8 | &SYSTEM 9 | ecutwfc = 45.0, 10 | ibrav = 0, 11 | nat = 8, 12 | ntyp = 1, 13 | / 14 | &ELECTRONS 15 | conv_thr = 1d-08, 16 | / 17 | ATOMIC_SPECIES 18 | C 12.0107 C.upf 19 | ATOMIC_POSITIONS {crystal} 20 | C 0.166667 0.166667 0.000000 21 | C 0.166667 0.666667 0.000000 22 | C 0.666667 0.166667 0.000000 23 | C 0.666667 0.666667 0.000000 24 | C 0.333333 0.333333 0.000000 25 | C 0.333333 0.833333 0.000000 26 | C 0.833333 0.333333 0.000000 27 | C 0.833333 0.833333 0.000000 28 | CELL_PARAMETERS {angstrom} 29 | 4.920000 0.000000 0.000000 30 | 2.460000 4.260845 0.000000 31 | 0.000000 0.000000 20.000000 32 | K_POINTS automatic 33 | 12 12 1 0 0 0 34 | -------------------------------------------------------------------------------- /test/nso/pw.out: -------------------------------------------------------------------------------- 1 | 2 | Program PWSCF v.6.4.1 starts on 10Dec2019 at 19:46:54 3 | 4 | This program is part of the open-source Quantum ESPRESSO suite 5 | for quantum simulation of materials; please cite 6 | "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 | "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 | URL http://www.quantum-espresso.org", 9 | in publications or presentations arising from this work. More details at 10 | http://www.quantum-espresso.org/quote 11 | 12 | Parallel version (MPI & OpenMP), running on 8 processor cores 13 | Number of MPI processes: 8 14 | Threads/MPI process: 1 15 | 16 | MPI processes distributed on 1 nodes 17 | R & G space division: proc/nbgrp/npool/nimage = 8 18 | Reading input from pw.in 19 | 20 | Current dimensions of program PWSCF are: 21 | Max number of different atomic species (ntypx) = 10 22 | Max number of k-points (npk) = 40000 23 | Max angular momentum in pseudopotentials (lmaxx) = 3 24 | 25 | Subspace diagonalization in iterative solution of the eigenvalue problem: 26 | one sub-group per band group will be used 27 | scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) 28 | 29 | Found symmetry operation: I + ( 0.0000 -0.5000 0.0000) 30 | This is a supercell, fractional translations are disabled 31 | Message from routine setup: 32 | DEPRECATED: symmetry with ibrav=0, use correct ibrav instead 33 | 34 | Parallelization info 35 | -------------------- 36 | sticks: dense smooth PW G-vecs: dense smooth PW 37 | Min 133 133 39 14415 14415 2261 38 | Max 134 134 40 14432 14432 2272 39 | Sum 1069 1069 313 115397 115397 18123 40 | 41 | 42 | 43 | bravais-lattice index = 0 44 | lattice parameter (alat) = 9.2975 a.u. 45 | unit-cell volume = 2829.3550 (a.u.)^3 46 | number of atoms/cell = 8 47 | number of atomic types = 1 48 | number of electrons = 32.00 49 | number of Kohn-Sham states= 16 50 | kinetic-energy cutoff = 45.0000 Ry 51 | charge density cutoff = 180.0000 Ry 52 | convergence threshold = 1.0E-08 53 | mixing beta = 0.7000 54 | number of iterations used = 8 plain mixing 55 | Exchange-correlation = PBE ( 1 4 3 4 0 0) 56 | 57 | celldm(1)= 9.297453 celldm(2)= 0.000000 celldm(3)= 0.000000 58 | celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 59 | 60 | crystal axes: (cart. coord. in units of alat) 61 | a(1) = ( 1.000000 0.000000 0.000000 ) 62 | a(2) = ( 0.500000 0.866025 0.000000 ) 63 | a(3) = ( 0.000000 0.000000 4.065041 ) 64 | 65 | reciprocal axes: (cart. coord. in units 2 pi/alat) 66 | b(1) = ( 1.000000 -0.577350 0.000000 ) 67 | b(2) = ( 0.000000 1.154701 0.000000 ) 68 | b(3) = ( 0.000000 0.000000 0.246000 ) 69 | 70 | 71 | PseudoPot. # 1 for C read from file: 72 | ./C.upf 73 | MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 74 | Pseudo is Norm-conserving + core correction, Zval = 4.0 75 | Generated using ONCVPSP code by D. R. Hamann 76 | Using radial grid of 1248 points, 4 beta functions with: 77 | l(1) = 0 78 | l(2) = 0 79 | l(3) = 1 80 | l(4) = 1 81 | 82 | atomic species valence mass pseudopotential 83 | C 4.00 12.01070 C ( 1.00) 84 | 85 | 24 Sym. Ops., with inversion, found 86 | 87 | 88 | 89 | Cartesian axes 90 | 91 | site n. atom positions (alat units) 92 | 1 C tau( 1) = ( 0.2500005 0.1443379 0.0000000 ) 93 | 2 C tau( 2) = ( 0.5000005 0.5773506 0.0000000 ) 94 | 3 C tau( 3) = ( 0.7500005 0.1443379 0.0000000 ) 95 | 4 C tau( 4) = ( 1.0000005 0.5773506 0.0000000 ) 96 | 5 C tau( 5) = ( 0.4999995 0.2886748 0.0000000 ) 97 | 6 C tau( 6) = ( 0.7499995 0.7216876 0.0000000 ) 98 | 7 C tau( 7) = ( 0.9999995 0.2886748 0.0000000 ) 99 | 8 C tau( 8) = ( 1.2499995 0.7216876 0.0000000 ) 100 | 101 | number of k points= 19 102 | cart. coord. in units 2pi/alat 103 | k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 104 | k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0833333 105 | k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0833333 106 | k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0833333 107 | k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0833333 108 | k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0833333 109 | k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0416667 110 | k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0833333 111 | k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.1666667 112 | k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.1666667 113 | k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.1666667 114 | k( 12) = ( 0.0833333 -0.6254628 0.0000000), wk = 0.1666667 115 | k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0833333 116 | k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.1666667 117 | k( 15) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.1666667 118 | k( 16) = ( 0.1666667 -0.5773503 0.0000000), wk = 0.0833333 119 | k( 17) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.0833333 120 | k( 18) = ( 0.2500000 -0.6254628 0.0000000), wk = 0.1666667 121 | k( 19) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 122 | 123 | Dense grid: 115397 G-vectors FFT dimensions: ( 40, 40, 162) 124 | 125 | Estimated max dynamical RAM per process > 22.90 MB 126 | 127 | Estimated total dynamical RAM > 183.22 MB 128 | 129 | Initial potential from superposition of free atoms 130 | 131 | starting charge 31.99964, renormalised to 32.00000 132 | 133 | negative rho (up, down): 1.096E-03 0.000E+00 134 | Starting wfcs are 32 randomized atomic wfcs 135 | 136 | total cpu time spent up to now is 2.7 secs 137 | 138 | Self-consistent Calculation 139 | 140 | iteration # 1 ecut= 45.00 Ry beta= 0.70 141 | Davidson diagonalization with overlap 142 | ethr = 1.00E-02, avg # of iterations = 2.1 143 | 144 | negative rho (up, down): 2.153E-04 0.000E+00 145 | 146 | total cpu time spent up to now is 5.6 secs 147 | 148 | total energy = -96.05829244 Ry 149 | Harris-Foulkes estimate = -96.50684650 Ry 150 | estimated scf accuracy < 0.76208692 Ry 151 | 152 | iteration # 2 ecut= 45.00 Ry beta= 0.70 153 | Davidson diagonalization with overlap 154 | ethr = 2.38E-03, avg # of iterations = 2.0 155 | 156 | negative rho (up, down): 4.048E-05 0.000E+00 157 | 158 | total cpu time spent up to now is 8.2 secs 159 | 160 | total energy = -96.18487237 Ry 161 | Harris-Foulkes estimate = -96.18542296 Ry 162 | estimated scf accuracy < 0.00982424 Ry 163 | 164 | iteration # 3 ecut= 45.00 Ry beta= 0.70 165 | Davidson diagonalization with overlap 166 | ethr = 3.07E-05, avg # of iterations = 2.6 167 | 168 | total cpu time spent up to now is 11.0 secs 169 | 170 | total energy = -96.18715472 Ry 171 | Harris-Foulkes estimate = -96.18708946 Ry 172 | estimated scf accuracy < 0.00069878 Ry 173 | 174 | iteration # 4 ecut= 45.00 Ry beta= 0.70 175 | Davidson diagonalization with overlap 176 | ethr = 2.18E-06, avg # of iterations = 2.8 177 | 178 | total cpu time spent up to now is 13.6 secs 179 | 180 | total energy = -96.18724731 Ry 181 | Harris-Foulkes estimate = -96.18724675 Ry 182 | estimated scf accuracy < 0.00000352 Ry 183 | 184 | iteration # 5 ecut= 45.00 Ry beta= 0.70 185 | Davidson diagonalization with overlap 186 | ethr = 1.10E-08, avg # of iterations = 4.3 187 | 188 | total cpu time spent up to now is 17.5 secs 189 | 190 | total energy = -96.18725555 Ry 191 | Harris-Foulkes estimate = -96.18725548 Ry 192 | estimated scf accuracy < 0.00000010 Ry 193 | 194 | iteration # 6 ecut= 45.00 Ry beta= 0.70 195 | Davidson diagonalization with overlap 196 | ethr = 3.22E-10, avg # of iterations = 3.7 197 | 198 | total cpu time spent up to now is 20.7 secs 199 | 200 | End of self-consistent calculation 201 | 202 | k = 0.0000 0.0000 0.0000 ( 14337 PWs) bands (ev): 203 | 204 | -21.9856 -16.7069 -16.7068 -16.7068 -15.6717 -15.6716 -15.6716 -10.0011 205 | -8.7758 -8.7758 -8.7757 -5.3190 -5.3188 -4.6845 -4.6845 -4.6844 206 | 207 | k = 0.0000 0.0962 0.0000 ( 14343 PWs) bands (ev): 208 | 209 | -21.9454 -17.2172 -16.8477 -16.8477 -15.4610 -15.4608 -15.0993 -9.9555 210 | -8.9030 -8.9030 -8.7335 -5.4967 -5.4148 -4.9396 -4.7137 -4.7136 211 | 212 | k = 0.0000 0.1925 0.0000 ( 14383 PWs) bands (ev): 213 | 214 | -21.8215 -17.9789 -17.1077 -17.1077 -14.9999 -14.9998 -14.1518 -9.8068 215 | -9.2722 -9.2721 -8.6070 -5.9972 -5.6707 -5.5399 -4.7938 -4.7937 216 | 217 | k = 0.0000 0.2887 0.0000 ( 14415 PWs) bands (ev): 218 | 219 | -21.6158 -18.7130 -17.3469 -17.3468 -14.4327 -14.4326 -13.1152 -9.8070 220 | -9.8069 -9.5609 -8.4081 -6.7503 -6.2565 -6.0477 -4.8929 -4.8929 221 | 222 | k = 0.0000 0.3849 0.0000 ( 14449 PWs) bands (ev): 223 | 224 | -21.3277 -19.3847 -17.5279 -17.5279 -13.8200 -13.8199 -12.0306 -10.4379 225 | -10.4378 -9.2182 -8.1311 -7.6731 -6.9767 -6.4849 -4.9837 -4.9837 226 | 227 | k = 0.0000 0.4811 0.0000 ( 14426 PWs) bands (ev): 228 | 229 | -20.9585 -19.9834 -17.6385 -17.6385 -13.2372 -13.2371 -11.0449 -11.0448 230 | -10.9195 -8.7822 -8.7066 -7.7833 -7.6514 -6.9401 -5.0454 -5.0454 231 | 232 | k = 0.0000-0.5774 0.0000 ( 14460 PWs) bands (ev): 233 | 234 | -20.5098 -20.5098 -17.6771 -17.6771 -12.9358 -12.9358 -11.3598 -11.3598 235 | -9.8018 -9.8018 -8.2568 -8.2568 -7.3835 -7.3835 -5.0675 -5.0674 236 | 237 | k = 0.0833 0.1443 0.0000 ( 14396 PWs) bands (ev): 238 | 239 | -21.8628 -17.5698 -17.5698 -16.5999 -15.5659 -14.6183 -14.6182 -9.8571 240 | -9.3153 -8.8228 -8.8227 -5.8248 -5.5959 -5.1790 -5.1789 -4.5333 241 | 242 | k = 0.0833 0.2406 0.0000 ( 14417 PWs) bands (ev): 243 | 244 | -21.6980 -18.3243 -17.8680 -16.6331 -15.2601 -14.0622 -13.6203 -9.8957 245 | -9.6598 -9.1459 -8.6570 -6.4296 -5.9346 -5.8586 -5.4003 -4.4162 246 | 247 | k = 0.0833 0.3368 0.0000 ( 14413 PWs) bands (ev): 248 | 249 | -21.4510 -19.0281 -18.0953 -16.7790 -14.7207 -13.4599 -12.5607 -10.5783 250 | -9.6352 -9.3649 -8.4149 -7.2423 -6.5854 -6.3627 -5.5803 -4.3587 251 | 252 | k = 0.0833 0.4330 0.0000 ( 14431 PWs) bands (ev): 253 | 254 | -21.1228 -19.6633 -18.2497 -16.9041 -14.1176 -12.8572 -11.4641 -11.2745 255 | -10.1987 -8.9764 -8.2076 -8.0983 -7.2854 -6.8305 -5.7087 -4.3389 256 | 257 | k = 0.0833-0.6255 0.0000 ( 14435 PWs) bands (ev): 258 | 259 | -20.7137 -20.2254 -18.3257 -16.9726 -13.6183 -12.3761 -11.8268 -10.6674 260 | -10.3561 -9.2600 -8.4956 -7.9283 -7.7204 -7.2898 -5.7740 -4.3386 261 | 262 | k = 0.1667 0.2887 0.0000 ( 14424 PWs) bands (ev): 263 | 264 | -21.4916 -18.5966 -18.5966 -16.2825 -15.2706 -13.0405 -13.0404 -10.6240 265 | -9.4129 -8.9389 -8.9388 -7.0564 -6.3667 -6.1167 -6.1167 -4.0813 266 | 267 | k = 0.1667 0.3849 0.0000 ( 14446 PWs) bands (ev): 268 | 269 | -21.2050 -19.2651 -18.7927 -16.2075 -14.8972 -12.4407 -11.9754 -11.3837 270 | -9.3759 -9.0735 -8.6529 -7.8576 -6.8775 -6.8375 -6.3090 -3.8231 271 | 272 | k = 0.1667-0.6736 0.0000 ( 14423 PWs) bands (ev): 273 | 274 | -20.8360 -19.8631 -18.9111 -16.2454 -14.3715 -12.0737 -11.8868 -10.8934 275 | -9.8543 -8.7941 -8.6376 -8.2923 -7.5097 -7.3885 -6.4265 -3.6660 276 | 277 | k = 0.1667-0.5774 0.0000 ( 14416 PWs) bands (ev): 278 | 279 | -20.3878 -20.3878 -18.9496 -16.2652 -14.0757 -12.4192 -11.6091 -10.1091 280 | -9.8220 -9.8219 -8.1153 -8.1153 -7.8669 -7.8668 -6.4658 -3.6143 281 | 282 | k = 0.2500-0.7217 0.0000 ( 14432 PWs) bands (ev): 283 | 284 | -20.8772 -19.4228 -19.4228 -15.7559 -14.8778 -12.1520 -11.4027 -11.4025 285 | -9.0279 -9.0278 -8.6862 -8.5824 -7.4847 -7.0079 -7.0079 -3.3316 286 | 287 | k = 0.2500-0.6255 0.0000 ( 14463 PWs) bands (ev): 288 | 289 | -20.4692 -19.9841 -19.5040 -15.5878 -14.6321 -12.7165 -10.9653 -10.3886 290 | -9.4307 -9.3843 -8.5997 -8.2080 -8.0804 -7.6479 -7.0947 -2.9780 291 | 292 | k = 0.3333-0.5774 0.0000 ( 14418 PWs) bands (ev): 293 | 294 | -20.0233 -20.0233 -20.0233 -15.0182 -15.0180 -12.9833 -10.1416 -10.1415 295 | -10.1414 -8.7781 -8.7779 -8.7779 -7.6917 -7.6916 -7.6916 -2.2927 296 | 297 | highest occupied level (ev): -2.2927 298 | 299 | ! total energy = -96.18725558 Ry 300 | Harris-Foulkes estimate = -96.18725559 Ry 301 | estimated scf accuracy < 8.6E-09 Ry 302 | 303 | The total energy is the sum of the following terms: 304 | 305 | one-electron contribution = -900.03360634 Ry 306 | hartree contribution = 455.24067310 Ry 307 | xc contribution = -34.29185653 Ry 308 | ewald contribution = 382.89753418 Ry 309 | 310 | convergence has been achieved in 6 iterations 311 | 312 | Writing output data file graphene.save/ 313 | 314 | init_run : 2.44s CPU 2.48s WALL ( 1 calls) 315 | electrons : 17.49s CPU 17.99s WALL ( 1 calls) 316 | 317 | Called by init_run: 318 | wfcinit : 1.37s CPU 1.39s WALL ( 1 calls) 319 | potinit : 0.20s CPU 0.21s WALL ( 1 calls) 320 | hinit0 : 0.47s CPU 0.47s WALL ( 1 calls) 321 | 322 | Called by electrons: 323 | c_bands : 15.44s CPU 15.65s WALL ( 6 calls) 324 | sum_band : 1.78s CPU 1.81s WALL ( 6 calls) 325 | v_of_rho : 0.26s CPU 0.26s WALL ( 7 calls) 326 | mix_rho : 0.03s CPU 0.26s WALL ( 6 calls) 327 | 328 | Called by c_bands: 329 | init_us_2 : 0.39s CPU 0.39s WALL ( 247 calls) 330 | cegterg : 14.23s CPU 14.43s WALL ( 114 calls) 331 | 332 | Called by sum_band: 333 | 334 | Called by *egterg: 335 | h_psi : 11.46s CPU 11.66s WALL ( 467 calls) 336 | g_psi : 0.13s CPU 0.14s WALL ( 334 calls) 337 | cdiaghg : 1.82s CPU 1.85s WALL ( 448 calls) 338 | 339 | Called by h_psi: 340 | h_psi:pot : 11.41s CPU 11.60s WALL ( 467 calls) 341 | h_psi:calbec : 0.96s CPU 0.97s WALL ( 467 calls) 342 | vloc_psi : 9.63s CPU 9.81s WALL ( 467 calls) 343 | add_vuspsi : 0.81s CPU 0.82s WALL ( 467 calls) 344 | 345 | General routines 346 | calbec : 0.96s CPU 0.97s WALL ( 467 calls) 347 | fft : 0.12s CPU 0.13s WALL ( 70 calls) 348 | ffts : 0.01s CPU 0.01s WALL ( 6 calls) 349 | fftw : 9.92s CPU 10.08s WALL ( 14238 calls) 350 | 351 | Parallel routines 352 | fft_scatt_xy : 1.52s CPU 1.49s WALL ( 14314 calls) 353 | fft_scatt_yz : 2.58s CPU 2.59s WALL ( 14314 calls) 354 | 355 | PWSCF : 20.27s CPU 21.73s WALL 356 | 357 | 358 | This run was terminated on: 19:47:16 10Dec2019 359 | 360 | =------------------------------------------------------------------------------= 361 | JOB DONE. 362 | =------------------------------------------------------------------------------= 363 | -------------------------------------------------------------------------------- /test/nso/unfold.in: -------------------------------------------------------------------------------- 1 | &inputpp 2 | outdir = './' 3 | prefix = 'graphene' 4 | first_k = 0 5 | last_k = 0 6 | first_band = 1 7 | last_band = 18 8 | SC(1,:) = 2, 0, 0 9 | SC(2,:) = 0, 2, 0 10 | SC(3,:) = 0, 0, 1 11 | / 12 | -------------------------------------------------------------------------------- /test/nso/unfold.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/yw-choi/qe_unfolding/cf0e395ad8a3d35ce6447fefdc8e2866678b132b/test/nso/unfold.png -------------------------------------------------------------------------------- /test/nso/wnk.dat: -------------------------------------------------------------------------------- 1 | # nbnd, nk = 18 51 2 | 0.202354E+00 0.202355E+00 0.202356E+00 0.202358E+00 0.202361E+00 0.202365E+00 0.202370E+00 0.202375E+00 0.202382E+00 0.202389E+00 0.202398E+00 0.202407E+00 0.202417E+00 0.202429E+00 0.202441E+00 0.202454E+00 0.202469E+00 0.202485E+00 0.202501E+00 0.202519E+00 0.202538E+00 0.202558E+00 0.202580E+00 0.202603E+00 0.202627E+00 0.100880E+00 0.144754E-11 0.966086E-12 0.901816E-12 0.903451E-12 0.924922E-12 0.949617E-12 0.994570E-12 0.103392E-11 0.108793E-11 0.113772E-11 0.118862E-11 0.125257E-11 0.132743E-11 0.139924E-11 0.147439E-11 0.157223E-11 0.166220E-11 0.177501E-11 0.189297E-11 0.202279E-11 0.217548E-11 0.234342E-11 0.253587E-11 0.274887E-11 0.299438E-11 3 | 0.108957E-12 0.180838E-12 0.382789E-12 0.555056E-12 0.618738E-12 0.656980E-12 0.644762E-12 0.619696E-12 0.592352E-12 0.571179E-12 0.558150E-12 0.557821E-12 0.548081E-12 0.560111E-12 0.555387E-12 0.572629E-12 0.580705E-12 0.597200E-12 0.620380E-12 0.631583E-12 0.669553E-12 0.702524E-12 0.753383E-12 0.876884E-12 0.142739E-11 0.356107E-01 0.129335E-08 0.325229E-09 0.144637E-09 0.816919E-10 0.524091E-10 0.364246E-10 0.268308E-10 0.205838E-10 0.163654E-10 0.132891E-10 0.110579E-10 0.932423E-11 0.797048E-11 0.692794E-11 0.607061E-11 0.536356E-11 0.479560E-11 0.431279E-11 0.390611E-11 0.356421E-11 0.326051E-11 0.300737E-11 0.279015E-11 0.260073E-11 0.299505E-11 4 | 0.154965E-13 0.233803E-12 0.661544E-12 0.114180E-11 0.162464E-11 0.214173E-11 0.266745E-11 0.323264E-11 0.383857E-11 0.448814E-11 0.527249E-11 0.617134E-11 0.729003E-11 0.865480E-11 0.103842E-10 0.126414E-10 0.156043E-10 0.198990E-10 0.259391E-10 0.355106E-10 0.512119E-10 0.802586E-10 0.142760E-09 0.321331E-09 0.128539E-08 0.661630E-01 0.202680E+00 0.202709E+00 0.202739E+00 0.202771E+00 0.202806E+00 0.202840E+00 0.202876E+00 0.202914E+00 0.202954E+00 0.202995E+00 0.203037E+00 0.203080E+00 0.384742E-09 0.448117E-10 0.175194E-10 0.100555E-10 0.697396E-11 0.540352E-11 0.445047E-11 0.386630E-11 0.348121E-11 0.319277E-11 0.298696E-11 0.283434E-11 0.215385E-11 5 | 0.330075E-13 0.517279E-13 0.524874E-13 0.544709E-13 0.499410E-13 0.531381E-13 0.533126E-13 0.547258E-13 0.534480E-13 0.529617E-13 0.543889E-13 0.570759E-13 0.538343E-13 0.526619E-13 0.522322E-13 0.564421E-13 0.539357E-13 0.546877E-13 0.559818E-13 0.561000E-13 0.557308E-13 0.558681E-13 0.574268E-13 0.574347E-13 0.580606E-13 0.120158E-11 0.452263E-11 0.443344E-11 0.440045E-11 0.448480E-11 0.470105E-11 0.513791E-11 0.593297E-11 0.737345E-11 0.103948E-10 0.178284E-10 0.450017E-10 0.385111E-09 0.203125E+00 0.203171E+00 0.203217E+00 0.203263E+00 0.203309E+00 0.203353E+00 0.203395E+00 0.203435E+00 0.203470E+00 0.203501E+00 0.203530E+00 0.203557E+00 0.203575E+00 6 | 0.278288E-11 0.295796E-11 0.296819E-11 0.304266E-11 0.304769E-11 0.306354E-11 0.306144E-11 0.310113E-11 0.314493E-11 0.317439E-11 0.324292E-11 0.327127E-11 0.332778E-11 0.340350E-11 0.350431E-11 0.359505E-11 0.371527E-11 0.382953E-11 0.400461E-11 0.415846E-11 0.433165E-11 0.452239E-11 0.466373E-11 0.474672E-11 0.473068E-11 0.349233E-11 0.591908E-13 0.597749E-13 0.608008E-13 0.608875E-13 0.604666E-13 0.655135E-13 0.621637E-13 0.637471E-13 0.636685E-13 0.651322E-13 0.684062E-13 0.681764E-13 0.204407E+00 0.204324E+00 0.204244E+00 0.204168E+00 0.204091E+00 0.204018E+00 0.203949E+00 0.203880E+00 0.203816E+00 0.203754E+00 0.203693E+00 0.203634E+00 0.203600E+00 7 | 0.133951E-11 0.274673E-11 0.248073E-11 0.216821E-11 0.199142E-11 0.185952E-11 0.174979E-11 0.171121E-11 0.169584E-11 0.169822E-11 0.174883E-11 0.181569E-11 0.192565E-11 0.209150E-11 0.237063E-11 0.270816E-11 0.318742E-11 0.394361E-11 0.569328E-12 0.495849E-12 0.426642E-12 0.381986E-12 0.395708E-12 0.501750E-12 0.746314E-12 0.112041E-11 0.160165E-11 0.216361E-11 0.280986E-11 0.358900E-11 0.459018E-11 0.599366E-11 0.809340E-11 0.116589E-10 0.204765E+00 0.204668E+00 0.204578E+00 0.204491E+00 0.684742E-13 0.699278E-13 0.699439E-13 0.714204E-13 0.205870E+00 0.205835E+00 0.205807E+00 0.205788E+00 0.205781E+00 0.205784E+00 0.205797E+00 0.205815E+00 0.205838E+00 8 | 0.485550E-11 0.301348E-11 0.270748E-11 0.253116E-11 0.229517E-11 0.217726E-11 0.205360E-11 0.197499E-11 0.191931E-11 0.188320E-11 0.188616E-11 0.189324E-11 0.194831E-11 0.205849E-11 0.217179E-11 0.239110E-11 0.268773E-11 0.321035E-11 0.510865E-11 0.698425E-11 0.104083E-10 0.170316E-10 0.323023E-10 0.792074E-10 0.346697E-09 0.101236E+00 0.205622E+00 0.205499E+00 0.205386E+00 0.205275E+00 0.205167E+00 0.205059E+00 0.204957E+00 0.204860E+00 0.186533E-10 0.355223E-10 0.968337E-10 0.863740E-09 0.206064E+00 0.206008E+00 0.205956E+00 0.205911E+00 0.715523E-13 0.734777E-13 0.745248E-13 0.748644E-13 0.785102E-13 0.798119E-13 0.810113E-13 0.818380E-13 0.697165E-13 9 | 0.203317E+00 0.203329E+00 0.203369E+00 0.203399E+00 0.203457E+00 0.203507E+00 0.203568E+00 0.203642E+00 0.203730E+00 0.727867E-12 0.752736E-12 0.766585E-12 0.775850E-12 0.770597E-12 0.754565E-12 0.726556E-12 0.690357E-12 0.634236E-12 0.396435E-11 0.526463E-11 0.757167E-11 0.121403E-10 0.226350E-10 0.546234E-10 0.234894E-09 0.102754E+00 0.413676E-09 0.112563E-09 0.533103E-10 0.318762E-10 0.206641E+00 0.206559E+00 0.206480E+00 0.206404E+00 0.206330E+00 0.206260E+00 0.206192E+00 0.206127E+00 0.862688E-09 0.965377E-10 0.355130E-10 0.187725E-10 0.119491E-10 0.855588E-11 0.654378E-11 0.531310E-11 0.714575E-12 0.471211E-12 0.276542E-12 0.135358E-12 0.937619E-13 10 | 0.572155E-12 0.428554E-12 0.417482E-12 0.505095E-12 0.505244E-12 0.559440E-12 0.596359E-12 0.639081E-12 0.676339E-12 0.203828E+00 0.203924E+00 0.204040E+00 0.204165E+00 0.204318E+00 0.204470E+00 0.204641E+00 0.204833E+00 0.750224E-11 0.123222E-10 0.268825E-10 0.174124E-09 0.206251E+00 0.206117E+00 0.205989E+00 0.205863E+00 0.174946E-02 0.263082E-09 0.679533E-10 0.299552E-10 0.162149E-10 0.437907E-09 0.165431E-10 0.127321E-10 0.103292E-10 0.865815E-11 0.740900E-11 0.639602E-11 0.548134E-11 0.464413E-11 0.384586E-11 0.311461E-11 0.252643E-11 0.203181E-11 0.161606E-11 0.127658E-11 0.968859E-12 0.482967E-12 0.355638E-12 0.228124E-12 0.125193E-12 0.877419E-13 11 | 0.299482E-12 0.462556E-12 0.459490E-12 0.483590E-12 0.540564E-12 0.580298E-12 0.659369E-12 0.783120E-12 0.873771E-12 0.102985E-11 0.123362E-11 0.148614E-11 0.180721E-11 0.224906E-11 0.286437E-11 0.375492E-11 0.514017E-11 0.592644E-11 0.986248E-11 0.215569E-10 0.140472E-09 0.103096E-09 0.103486E-10 0.127135E-10 0.500336E-10 0.230388E-03 0.206984E+00 0.206894E+00 0.206809E+00 0.206721E+00 0.929030E-09 0.769450E-11 0.483304E-11 0.319002E-11 0.209390E-11 0.135665E-11 0.876438E-12 0.626809E-12 0.564554E-12 0.618791E-12 0.700283E-12 0.757820E-12 0.771464E-12 0.747168E-12 0.697967E-12 0.603161E-12 0.450066E-11 0.390811E-11 0.349052E-11 0.318212E-11 0.307229E-11 12 | 0.309997E-12 0.363893E-12 0.380333E-12 0.395570E-12 0.423162E-12 0.453279E-12 0.517823E-12 0.587572E-12 0.669040E-12 0.768257E-12 0.942895E-12 0.112722E-11 0.137826E-11 0.173610E-11 0.221200E-11 0.292311E-11 0.404559E-11 0.205037E+00 0.205247E+00 0.205469E+00 0.206388E+00 0.858608E-10 0.106022E-10 0.147459E-10 0.576554E-10 0.103210E+00 0.477055E-10 0.123760E-10 0.610817E-11 0.402967E-11 0.136986E-11 0.114363E-11 0.104083E-11 0.101913E-11 0.101439E-11 0.104327E-11 0.108759E-11 0.114762E-11 0.121551E-11 0.129462E-11 0.137564E-11 0.147100E-11 0.157745E-11 0.169201E-11 0.182195E-11 0.196690E-11 0.241985E-11 0.257553E-11 0.273070E-11 0.289023E-11 0.395142E-11 13 | 0.209330E+00 0.208739E+00 0.208691E+00 0.208633E+00 0.208556E+00 0.208462E+00 0.208360E+00 0.208242E+00 0.208113E+00 0.207982E+00 0.207842E+00 0.207701E+00 0.207547E+00 0.207400E+00 0.207250E+00 0.207104E+00 0.206956E+00 0.206807E+00 0.206664E+00 0.206524E+00 0.205703E+00 0.205959E+00 0.206233E+00 0.207254E+00 0.207163E+00 0.103630E+00 0.548656E-10 0.141501E-10 0.682053E-11 0.432636E-11 0.219816E-10 0.154961E-10 0.115918E-10 0.903527E-11 0.723899E-11 0.595891E-11 0.498302E-11 0.423149E-11 0.365938E-11 0.318120E-11 0.279389E-11 0.247979E-11 0.221894E-11 0.199720E-11 0.182064E-11 0.166317E-11 0.214851E-11 0.234551E-11 0.254575E-11 0.273248E-11 0.179688E-11 14 | 0.208029E+00 0.208616E+00 0.208620E+00 0.208606E+00 0.208584E+00 0.208554E+00 0.208518E+00 0.208474E+00 0.208426E+00 0.208374E+00 0.208317E+00 0.208255E+00 0.208185E+00 0.208112E+00 0.208040E+00 0.207960E+00 0.207877E+00 0.207793E+00 0.207705E+00 0.207618E+00 0.207527E+00 0.207434E+00 0.207346E+00 0.206519E+00 0.206833E+00 0.203016E-01 0.316348E-10 0.726884E-11 0.316473E-11 0.187824E-11 0.310371E-11 0.264014E-11 0.236032E-11 0.222898E-11 0.216656E-11 0.217524E-11 0.229685E-11 0.245259E-11 0.245722E-11 0.231171E-11 0.218286E-11 0.213877E-11 0.211208E-11 0.215787E-11 0.220239E-11 0.229520E-11 0.212266E-11 0.230315E-11 0.250220E-11 0.273399E-11 0.306021E-11 15 | 0.921886E-12 0.448149E-12 0.466079E-12 0.610877E-12 0.572926E-12 0.505894E-12 0.585541E-12 0.691691E-12 0.673528E-12 0.662948E-12 0.720205E-12 0.816020E-12 0.896269E-12 0.996215E-12 0.110104E-11 0.124606E-11 0.125240E-11 0.160901E-11 0.186566E-11 0.226492E-11 0.288270E-11 0.393950E-11 0.613038E-11 0.119061E-10 0.410391E-10 0.103573E+00 0.507910E-09 0.129048E-09 0.585767E-10 0.336226E-10 0.317574E-11 0.253266E-11 0.211830E-11 0.183771E-11 0.159394E-11 0.138627E-11 0.114890E-11 0.919195E-12 0.903635E-12 0.106462E-11 0.124046E-11 0.137966E-11 0.152234E-11 0.166209E-11 0.181745E-11 0.197251E-11 0.154035E-11 0.143864E-11 0.135932E-11 0.129512E-11 0.313885E-11 16 | 0.178796E-13 0.212353E-12 0.390939E-12 0.277857E-12 0.376028E-12 0.412278E-12 0.511116E-12 0.612404E-12 0.780109E-12 0.992741E-12 0.112383E-11 0.140313E-11 0.172482E-11 0.214504E-11 0.268041E-11 0.337339E-11 0.435410E-11 0.586264E-11 0.789925E-11 0.111643E-10 0.167305E-10 0.270727E-10 0.497569E-10 0.115729E-09 0.478492E-09 0.832915E-01 0.207523E+00 0.207886E+00 0.208271E+00 0.208663E+00 0.209095E+00 0.209532E+00 0.209984E+00 0.210470E+00 0.210979E+00 0.211506E+00 0.212042E+00 0.212598E+00 0.931156E-09 0.104945E-09 0.385283E-10 0.200913E-10 0.124653E-10 0.856309E-11 0.631481E-11 0.489447E-11 0.394199E-11 0.327357E-11 0.278014E-11 0.241023E-11 0.181263E-12 17 | 0.110201E-12 0.429742E-12 0.235176E-12 0.430501E-12 0.320001E-12 0.437234E-12 0.380952E-12 0.352194E-12 0.330425E-12 0.481201E-12 0.433243E-12 0.318269E-12 0.390262E-12 0.434229E-12 0.449928E-12 0.413346E-12 0.351536E-12 0.559723E-12 0.564881E-12 0.577417E-12 0.642093E-12 0.683030E-12 0.754233E-12 0.831152E-12 0.931046E-12 0.120611E-11 0.189313E-11 0.221086E-11 0.265819E-11 0.325810E-11 0.415598E-11 0.545749E-11 0.755929E-11 0.112657E-10 0.185361E-10 0.363431E-10 0.101296E-09 0.920189E-09 0.213176E+00 0.213769E+00 0.214382E+00 0.214991E+00 0.215607E+00 0.216199E+00 0.216792E+00 0.217363E+00 0.217898E+00 0.218399E+00 0.218841E+00 0.219197E+00 0.219217E+00 18 | 0.423804E-12 0.443026E-12 0.376838E-12 0.383946E-12 0.391433E-12 0.717219E-12 0.454831E-12 0.422843E-12 0.525199E-12 0.479596E-12 0.433398E-12 0.755182E-12 0.738600E-12 0.575095E-12 0.619350E-12 0.964508E-12 0.793369E-12 0.760448E-12 0.843731E-12 0.858884E-12 0.946510E-12 0.103087E-11 0.114029E-11 0.127100E-11 0.143613E-11 0.151300E-11 0.121517E-11 0.141728E-11 0.169850E-11 0.205679E-11 0.257472E-11 0.336495E-11 0.456136E-11 0.664285E-11 0.108405E-10 0.208855E-10 0.570673E-10 0.505092E-09 0.223439E+00 0.222993E+00 0.222560E+00 0.222157E+00 0.221771E+00 0.221378E+00 0.221027E+00 0.220710E+00 0.220385E+00 0.220092E+00 0.219801E+00 0.219520E+00 0.219559E+00 19 | 0.555984E-12 0.389626E-12 0.392400E-12 0.347198E-12 0.365828E-12 0.458649E-12 0.266071E-12 0.273916E-12 0.318029E-12 0.249295E-12 0.247116E-12 0.450166E-12 0.226880E-12 0.278338E-12 0.560424E+00 0.559797E+00 0.559129E+00 0.558404E+00 0.557654E+00 0.556856E+00 0.556017E+00 0.555133E+00 0.554198E+00 0.553210E+00 0.552168E+00 0.730443E-01 0.250944E-11 0.875576E-11 0.229143E+00 0.228455E+00 0.227831E+00 0.227166E+00 0.226557E+00 0.225977E+00 0.225425E+00 0.224894E+00 0.224384E+00 0.223900E+00 0.498767E-09 0.551425E-10 0.197101E-10 0.999303E-11 0.597302E-11 0.399707E-11 0.289131E-11 0.215572E-11 0.167688E-11 0.135010E-11 0.218754E-12 0.866477E-13 0.197273E-12 20 | -------------------------------------------------------------------------------- /test/soi/enk.dat: -------------------------------------------------------------------------------- 1 | # nbnd, nk = 40 51 2 | -1.615903 -1.615697 -1.615043 -1.613879 -1.612261 -1.610154 -1.607597 -1.604568 -1.601084 -1.597131 -1.592702 -1.587821 -1.582447 -1.576666 -1.570397 -1.563673 -1.556516 -1.548914 -1.540808 -1.532270 -1.523271 -1.513825 -1.503952 -1.493621 -1.482876 -1.471680 -1.477158 -1.482193 -1.486777 -1.490852 -1.494524 -1.497739 -1.500505 -1.502809 -1.504634 -1.506004 -1.506915 -1.507369 -1.507369 -1.506915 -1.506004 -1.504634 -1.502809 -1.500505 -1.497739 -1.494524 -1.490852 -1.486777 -1.482193 -1.477158 -1.471680 3 | -1.615903 -1.615697 -1.615043 -1.613879 -1.612261 -1.610154 -1.607597 -1.604568 -1.601084 -1.597131 -1.592702 -1.587821 -1.582447 -1.576666 -1.570397 -1.563673 -1.556516 -1.548914 -1.540808 -1.532270 -1.523271 -1.513825 -1.503952 -1.493621 -1.482876 -1.471680 -1.477158 -1.482193 -1.486777 -1.490852 -1.494524 -1.497739 -1.500505 -1.502809 -1.504634 -1.506004 -1.506915 -1.507369 -1.507369 -1.506915 -1.506004 -1.504634 -1.502809 -1.500505 -1.497739 -1.494524 -1.490852 -1.486777 -1.482193 -1.477158 -1.471680 4 | -1.227923 -1.231105 -1.239208 -1.250185 -1.262433 -1.275159 -1.288109 -1.300964 -1.313672 -1.326027 -1.338165 -1.349865 -1.361239 -1.372261 -1.382870 -1.393059 -1.402873 -1.412227 -1.421177 -1.429653 -1.437763 -1.445479 -1.452702 -1.459450 -1.465786 -1.471680 -1.477157 -1.482192 -1.486777 -1.490852 -1.494523 -1.497738 -1.500505 -1.502809 -1.504633 -1.506003 -1.506915 -1.507369 -1.507369 -1.506915 -1.506003 -1.504633 -1.502809 -1.500505 -1.497738 -1.494523 -1.490852 -1.486777 -1.482192 -1.477157 -1.471680 5 | -1.227923 -1.231105 -1.239208 -1.250185 -1.262433 -1.275159 -1.288109 -1.300964 -1.313672 -1.326027 -1.338165 -1.349865 -1.361239 -1.372261 -1.382870 -1.393059 -1.402873 -1.412227 -1.421177 -1.429653 -1.437763 -1.445479 -1.452702 -1.459450 -1.465786 -1.471680 -1.477157 -1.482192 -1.486777 -1.490852 -1.494523 -1.497738 -1.500505 -1.502809 -1.504633 -1.506003 -1.506915 -1.507369 -1.507369 -1.506915 -1.506003 -1.504633 -1.502809 -1.500505 -1.497738 -1.494523 -1.490852 -1.486777 -1.482192 -1.477157 -1.471680 6 | -1.227922 -1.231098 -1.239204 -1.250182 -1.262430 -1.275157 -1.288108 -1.300962 -1.313671 -1.326026 -1.338164 -1.349864 -1.361238 -1.372260 -1.382870 -1.393058 -1.402872 -1.412226 -1.421176 -1.429652 -1.437762 -1.445478 -1.452702 -1.459450 -1.465786 -1.471679 -1.460112 -1.448199 -1.435803 -1.423027 -1.409842 -1.396246 -1.382207 -1.367863 -1.353190 -1.338254 -1.322849 -1.307163 -1.307163 -1.322849 -1.338254 -1.353190 -1.367863 -1.382207 -1.396246 -1.409842 -1.423027 -1.435803 -1.448199 -1.460112 -1.471679 7 | -1.227922 -1.231098 -1.239204 -1.250182 -1.262430 -1.275157 -1.288108 -1.300962 -1.313671 -1.326026 -1.338164 -1.349864 -1.361238 -1.372260 -1.382870 -1.393058 -1.402872 -1.412226 -1.421176 -1.429652 -1.437762 -1.445478 -1.452702 -1.459450 -1.465786 -1.471679 -1.460112 -1.448199 -1.435803 -1.423027 -1.409842 -1.396246 -1.382207 -1.367863 -1.353190 -1.338254 -1.322849 -1.307163 -1.307163 -1.322849 -1.338254 -1.353190 -1.367863 -1.382207 -1.396246 -1.409842 -1.423027 -1.435803 -1.448199 -1.460112 -1.471679 8 | -1.227915 -1.227717 -1.227090 -1.226036 -1.224689 -1.222884 -1.220675 -1.218097 -1.215096 -1.211707 -1.207933 -1.203751 -1.199203 -1.194194 -1.188845 -1.183169 -1.177001 -1.170407 -1.163446 -1.156192 -1.148388 -1.140276 -1.131748 -1.122824 -1.113476 -1.103876 -1.114865 -1.128131 -1.142771 -1.158397 -1.174741 -1.191324 -1.208152 -1.225086 -1.241755 -1.258461 -1.274906 -1.291163 -1.291163 -1.274906 -1.258461 -1.241755 -1.225086 -1.208152 -1.191324 -1.174741 -1.158397 -1.142771 -1.128131 -1.114865 -1.103876 9 | -1.227915 -1.227717 -1.227090 -1.226036 -1.224689 -1.222884 -1.220675 -1.218097 -1.215096 -1.211707 -1.207933 -1.203751 -1.199203 -1.194194 -1.188845 -1.183169 -1.177001 -1.170407 -1.163446 -1.156192 -1.148388 -1.140276 -1.131748 -1.122824 -1.113476 -1.103876 -1.114865 -1.128131 -1.142771 -1.158397 -1.174741 -1.191324 -1.208152 -1.225086 -1.241755 -1.258461 -1.274906 -1.291163 -1.291163 -1.274906 -1.258461 -1.241755 -1.225086 -1.208152 -1.191324 -1.174741 -1.158397 -1.142771 -1.128131 -1.114865 -1.103876 10 | -1.151848 -1.151632 -1.151011 -1.149960 -1.148620 -1.146815 -1.144667 -1.142174 -1.139255 -1.136035 -1.132493 -1.128681 -1.124551 -1.120124 -1.115490 -1.110771 -1.105840 -1.101082 -1.096557 -1.092539 -1.089313 -1.087360 -1.087348 -1.089837 -1.095330 -1.103724 -1.093628 -1.083222 -1.072432 -1.061131 -1.049507 -1.037620 -1.025231 -1.012505 -0.999406 -0.985894 -0.972136 -0.957999 -0.957999 -0.972136 -0.985894 -0.999406 -1.012505 -1.025231 -1.037620 -1.049507 -1.061131 -1.072432 -1.083222 -1.093628 -1.103724 11 | -1.151848 -1.151632 -1.151011 -1.149960 -1.148620 -1.146815 -1.144667 -1.142174 -1.139255 -1.136035 -1.132493 -1.128681 -1.124551 -1.120124 -1.115490 -1.110771 -1.105840 -1.101082 -1.096557 -1.092539 -1.089313 -1.087360 -1.087348 -1.089837 -1.095330 -1.103724 -1.093628 -1.083222 -1.072432 -1.061131 -1.049507 -1.037620 -1.025231 -1.012505 -0.999406 -0.985894 -0.972136 -0.957999 -0.957999 -0.972136 -0.985894 -0.999406 -1.012505 -1.025231 -1.037620 -1.049507 -1.061131 -1.072432 -1.083222 -1.093628 -1.103724 12 | -1.151836 -1.148309 -1.138940 -1.126319 -1.111529 -1.095503 -1.078726 -1.061239 -1.043320 -1.024887 -1.006237 -0.987247 -0.968060 -0.948734 -0.929357 -0.909872 -0.890403 -0.871072 -0.880345 -0.897304 -0.913015 -0.926884 -0.938574 -0.947358 -0.952565 -0.954252 -0.952651 -0.948553 -0.942328 -0.934493 -0.925406 -0.915450 -0.904673 -0.893164 -0.897774 -0.913200 -0.928484 -0.943418 -0.943418 -0.928484 -0.913200 -0.897774 -0.893164 -0.904673 -0.915450 -0.925406 -0.934493 -0.942328 -0.948553 -0.952651 -0.954252 13 | -1.151836 -1.148309 -1.138940 -1.126319 -1.111529 -1.095503 -1.078726 -1.061239 -1.043320 -1.024887 -1.006237 -0.987247 -0.968060 -0.948734 -0.929357 -0.909872 -0.890403 -0.871072 -0.880345 -0.897304 -0.913015 -0.926884 -0.938574 -0.947358 -0.952565 -0.954252 -0.952651 -0.948553 -0.942328 -0.934493 -0.925406 -0.915450 -0.904673 -0.893164 -0.897774 -0.913200 -0.928484 -0.943418 -0.943418 -0.928484 -0.913200 -0.897774 -0.893164 -0.904673 -0.915450 -0.925406 -0.934493 -0.942328 -0.948553 -0.952651 -0.954252 14 | -1.151836 -1.148298 -1.138930 -1.126310 -1.111522 -1.095496 -1.078719 -1.061233 -1.043314 -1.024881 -1.006231 -0.987241 -0.968054 -0.948728 -0.929350 -0.909866 -0.890396 -0.871065 -0.852145 -0.833515 -0.815473 -0.798418 -0.782426 -0.768080 -0.755677 -0.745382 -0.763422 -0.780991 -0.798489 -0.815546 -0.832517 -0.849089 -0.865602 -0.881838 -0.881001 -0.868319 -0.855233 -0.841776 -0.841776 -0.855233 -0.868319 -0.881001 -0.881838 -0.865602 -0.849089 -0.832517 -0.815546 -0.798489 -0.780991 -0.763422 -0.745382 15 | -1.151836 -1.148298 -1.138930 -1.126310 -1.111522 -1.095496 -1.078719 -1.061233 -1.043314 -1.024881 -1.006231 -0.987241 -0.968054 -0.948728 -0.929350 -0.909866 -0.890396 -0.871065 -0.852145 -0.833515 -0.815473 -0.798418 -0.782426 -0.768080 -0.755677 -0.745382 -0.763422 -0.780991 -0.798489 -0.815546 -0.832517 -0.849089 -0.865602 -0.881838 -0.881001 -0.868319 -0.855233 -0.841776 -0.841776 -0.855233 -0.868319 -0.881001 -0.881838 -0.865602 -0.849089 -0.832517 -0.815546 -0.798489 -0.780991 -0.763422 -0.745382 16 | -0.735064 -0.734831 -0.734138 -0.732759 -0.730915 -0.728401 -0.725332 -0.721713 -0.717567 -0.722252 -0.738115 -0.754784 -0.771958 -0.789816 -0.807882 -0.826309 -0.844635 -0.862732 -0.852137 -0.833507 -0.815464 -0.798408 -0.782416 -0.768069 -0.755666 -0.745381 -0.737585 -0.731890 -0.727861 -0.725098 -0.723671 -0.739164 -0.754458 -0.769616 -0.784557 -0.799332 -0.813853 -0.828001 -0.828001 -0.813853 -0.799332 -0.784557 -0.769616 -0.754458 -0.739164 -0.723671 -0.725098 -0.727861 -0.731890 -0.737585 -0.745381 17 | -0.735064 -0.734831 -0.734138 -0.732759 -0.730915 -0.728401 -0.725332 -0.721713 -0.717567 -0.722252 -0.738115 -0.754784 -0.771958 -0.789816 -0.807882 -0.826309 -0.844635 -0.862732 -0.852137 -0.833507 -0.815464 -0.798408 -0.782416 -0.768069 -0.755666 -0.745381 -0.737585 -0.731890 -0.727861 -0.725098 -0.723671 -0.739164 -0.754458 -0.769616 -0.784557 -0.799332 -0.813853 -0.828001 -0.828001 -0.813853 -0.799332 -0.784557 -0.769616 -0.754458 -0.739164 -0.723671 -0.725098 -0.727861 -0.731890 -0.737585 -0.745381 18 | -0.645001 -0.646048 -0.649010 -0.654173 -0.661786 -0.670935 -0.681733 -0.693921 -0.707495 -0.712846 -0.707496 -0.701647 -0.695236 -0.688376 -0.680903 -0.672932 -0.664475 -0.662590 -0.663321 -0.663641 -0.663439 -0.672462 -0.690694 -0.709159 -0.727367 -0.745371 -0.737576 -0.731882 -0.727854 -0.725092 -0.723335 -0.722172 -0.721377 -0.720992 -0.720709 -0.720528 -0.720435 -0.720361 -0.720361 -0.720435 -0.720528 -0.720709 -0.720992 -0.721377 -0.722172 -0.723335 -0.725092 -0.727854 -0.731882 -0.737576 -0.745371 19 | -0.645001 -0.646048 -0.649010 -0.654173 -0.661786 -0.670935 -0.681733 -0.693921 -0.707495 -0.712846 -0.707496 -0.701647 -0.695236 -0.688376 -0.680903 -0.672932 -0.664475 -0.662590 -0.663321 -0.663641 -0.663439 -0.672462 -0.690694 -0.709159 -0.727367 -0.745371 -0.737576 -0.731882 -0.727854 -0.725092 -0.723335 -0.722172 -0.721377 -0.720992 -0.720709 -0.720528 -0.720435 -0.720361 -0.720361 -0.720435 -0.720528 -0.720709 -0.720992 -0.721377 -0.722172 -0.723335 -0.725092 -0.727854 -0.731882 -0.737576 -0.745371 20 | -0.645000 -0.645086 -0.645214 -0.645685 -0.646293 -0.647107 -0.648125 -0.649397 -0.650609 -0.651845 -0.653306 -0.654779 -0.656258 -0.657722 -0.659087 -0.660418 -0.661622 -0.662582 -0.663312 -0.663631 -0.663429 -0.662568 -0.660635 -0.657229 -0.652177 -0.645170 -0.661030 -0.676723 -0.692454 -0.708004 -0.723331 -0.722168 -0.721374 -0.720989 -0.720707 -0.720527 -0.720434 -0.720360 -0.720360 -0.720434 -0.720527 -0.720707 -0.720989 -0.721374 -0.722168 -0.723331 -0.708004 -0.692454 -0.676723 -0.661030 -0.645170 21 | -0.645000 -0.645086 -0.645214 -0.645685 -0.646293 -0.647107 -0.648125 -0.649397 -0.650609 -0.651845 -0.653306 -0.654779 -0.656258 -0.657722 -0.659087 -0.660418 -0.661622 -0.662582 -0.663312 -0.663631 -0.663429 -0.662568 -0.660635 -0.657229 -0.652177 -0.645170 -0.661030 -0.676723 -0.692454 -0.708004 -0.723331 -0.722168 -0.721374 -0.720989 -0.720707 -0.720527 -0.720434 -0.720360 -0.720360 -0.720434 -0.720527 -0.720707 -0.720989 -0.721374 -0.722168 -0.723331 -0.708004 -0.692454 -0.676723 -0.661030 -0.645170 22 | -0.644994 -0.645080 -0.645207 -0.645678 -0.646287 -0.647100 -0.648118 -0.649390 -0.650603 -0.651838 -0.653299 -0.654772 -0.656251 -0.657715 -0.659079 -0.660411 -0.661614 -0.655494 -0.645943 -0.635866 -0.653975 -0.662557 -0.660624 -0.657217 -0.652166 -0.645159 -0.636581 -0.626409 -0.615196 -0.603397 -0.591902 -0.595580 -0.598850 -0.601573 -0.603706 -0.605263 -0.606259 -0.606776 -0.606776 -0.606259 -0.605263 -0.603706 -0.601573 -0.598850 -0.595580 -0.591902 -0.603397 -0.615196 -0.626409 -0.636581 -0.645159 23 | -0.644994 -0.645080 -0.645207 -0.645678 -0.646287 -0.647100 -0.648118 -0.649390 -0.650603 -0.651838 -0.653299 -0.654772 -0.656251 -0.657715 -0.659079 -0.660411 -0.661614 -0.655494 -0.645943 -0.635866 -0.653975 -0.662557 -0.660624 -0.657217 -0.652166 -0.645159 -0.636581 -0.626409 -0.615196 -0.603397 -0.591902 -0.595580 -0.598850 -0.601573 -0.603706 -0.605263 -0.606259 -0.606776 -0.606776 -0.606259 -0.605263 -0.603706 -0.601573 -0.598850 -0.595580 -0.591902 -0.603397 -0.615196 -0.626409 -0.636581 -0.645159 24 | -0.391242 -0.392384 -0.395241 -0.400137 -0.406704 -0.415086 -0.425393 -0.436867 -0.449556 -0.463512 -0.478396 -0.494080 -0.510207 -0.527237 -0.544471 -0.562308 -0.580328 -0.598468 -0.616896 -0.635341 -0.625259 -0.614206 -0.602676 -0.614125 -0.629634 -0.645159 -0.636571 -0.626400 -0.615188 -0.603391 -0.591900 -0.595580 -0.598850 -0.601573 -0.603706 -0.605262 -0.606259 -0.606776 -0.606776 -0.606259 -0.605262 -0.603706 -0.601573 -0.598850 -0.595580 -0.591900 -0.603391 -0.615188 -0.626400 -0.636571 -0.645159 25 | -0.391242 -0.392384 -0.395241 -0.400137 -0.406704 -0.415086 -0.425393 -0.436867 -0.449556 -0.463512 -0.478396 -0.494080 -0.510207 -0.527237 -0.544471 -0.562308 -0.580328 -0.598468 -0.616896 -0.635341 -0.625259 -0.614206 -0.602676 -0.614125 -0.629634 -0.645159 -0.636571 -0.626400 -0.615188 -0.603391 -0.591900 -0.595580 -0.598850 -0.601573 -0.603706 -0.605262 -0.606259 -0.606776 -0.606776 -0.606259 -0.605262 -0.603706 -0.601573 -0.598850 -0.595580 -0.591900 -0.603391 -0.615188 -0.626400 -0.636571 -0.645159 26 | -0.390600 -0.391537 -0.393198 -0.395826 -0.399461 -0.404079 -0.409731 -0.416248 -0.423684 -0.432113 -0.441509 -0.451605 -0.462230 -0.473702 -0.485800 -0.498474 -0.511649 -0.525409 -0.539360 -0.553947 -0.568599 -0.583461 -0.598774 -0.590638 -0.578203 -0.565321 -0.571587 -0.577439 -0.582784 -0.587541 -0.591736 -0.580867 -0.570796 -0.562022 -0.554403 -0.548588 -0.544791 -0.542830 -0.542830 -0.544791 -0.548588 -0.554403 -0.562022 -0.570796 -0.580867 -0.591736 -0.587541 -0.582784 -0.577439 -0.571587 -0.565321 27 | -0.390600 -0.391537 -0.393198 -0.395826 -0.399461 -0.404079 -0.409731 -0.416248 -0.423684 -0.432113 -0.441509 -0.451605 -0.462230 -0.473702 -0.485800 -0.498474 -0.511649 -0.525409 -0.539360 -0.553947 -0.568599 -0.583461 -0.598774 -0.590638 -0.578203 -0.565321 -0.571587 -0.577439 -0.582784 -0.587541 -0.591736 -0.580867 -0.570796 -0.562022 -0.554403 -0.548588 -0.544791 -0.542830 -0.542830 -0.544791 -0.548588 -0.554403 -0.562022 -0.570796 -0.580867 -0.591736 -0.587541 -0.582784 -0.577439 -0.571587 -0.565321 28 | -0.344295 -0.345375 -0.348588 -0.353778 -0.360650 -0.368841 -0.378185 -0.388259 -0.398943 -0.409980 -0.421254 -0.432593 -0.443911 -0.455200 -0.466258 -0.477138 -0.487712 -0.497926 -0.507868 -0.517435 -0.526555 -0.535307 -0.543529 -0.551255 -0.558556 -0.565320 -0.571587 -0.577438 -0.582783 -0.587541 -0.591733 -0.580863 -0.570792 -0.562020 -0.554401 -0.548587 -0.544790 -0.542829 -0.542829 -0.544790 -0.548587 -0.554401 -0.562020 -0.570792 -0.580863 -0.591733 -0.587541 -0.582783 -0.577438 -0.571587 -0.565320 29 | -0.344295 -0.345375 -0.348588 -0.353778 -0.360650 -0.368841 -0.378185 -0.388259 -0.398943 -0.409980 -0.421254 -0.432593 -0.443911 -0.455200 -0.466258 -0.477138 -0.487712 -0.497926 -0.507868 -0.517435 -0.526555 -0.535307 -0.543529 -0.551255 -0.558556 -0.565320 -0.571587 -0.577438 -0.582783 -0.587541 -0.591733 -0.580863 -0.570792 -0.562020 -0.554401 -0.548587 -0.544790 -0.542829 -0.542829 -0.544790 -0.548587 -0.554401 -0.562020 -0.570792 -0.580863 -0.591733 -0.587541 -0.582783 -0.577438 -0.571587 -0.565320 30 | -0.344295 -0.345369 -0.348582 -0.353773 -0.360645 -0.368836 -0.378181 -0.388255 -0.398940 -0.409977 -0.421251 -0.432590 -0.443908 -0.455197 -0.466255 -0.477136 -0.487710 -0.497924 -0.507867 -0.517434 -0.526554 -0.535306 -0.543528 -0.551254 -0.558555 -0.565320 -0.552040 -0.538247 -0.524056 -0.509391 -0.494476 -0.479104 -0.463360 -0.447399 -0.431161 -0.414669 -0.397893 -0.380943 -0.380943 -0.397893 -0.414669 -0.431161 -0.447399 -0.463360 -0.479104 -0.494476 -0.509391 -0.524056 -0.538247 -0.552040 -0.565320 31 | -0.344295 -0.345369 -0.348582 -0.353773 -0.360645 -0.368836 -0.378181 -0.388255 -0.398940 -0.409977 -0.421251 -0.432590 -0.443908 -0.455197 -0.466255 -0.477136 -0.487710 -0.497924 -0.507867 -0.517434 -0.526554 -0.535306 -0.543528 -0.551254 -0.558555 -0.565320 -0.552040 -0.538247 -0.524056 -0.509391 -0.494476 -0.479104 -0.463360 -0.447399 -0.431161 -0.414669 -0.397893 -0.380943 -0.380943 -0.397893 -0.414669 -0.431161 -0.447399 -0.463360 -0.479104 -0.494476 -0.509391 -0.524056 -0.538247 -0.552040 -0.565320 32 | -0.344289 -0.343958 -0.343123 -0.341658 -0.339772 -0.337198 -0.334060 -0.330357 -0.326165 -0.321268 -0.315983 -0.309982 -0.303537 -0.296350 -0.288709 -0.280488 -0.271676 -0.262379 -0.252537 -0.242148 -0.231175 -0.219751 -0.207776 -0.195070 -0.182047 -0.168504 -0.182601 -0.197499 -0.212832 -0.228624 -0.244887 -0.261462 -0.278274 -0.295377 -0.312458 -0.329646 -0.346758 -0.363894 -0.363894 -0.346758 -0.329646 -0.312458 -0.295377 -0.278274 -0.261462 -0.244887 -0.228624 -0.212832 -0.197499 -0.182601 -0.168504 33 | -0.344289 -0.343958 -0.343123 -0.341658 -0.339772 -0.337198 -0.334060 -0.330357 -0.326165 -0.321268 -0.315983 -0.309982 -0.303537 -0.296350 -0.288709 -0.280488 -0.271676 -0.262379 -0.252537 -0.242148 -0.231175 -0.219751 -0.207776 -0.195070 -0.182047 -0.168504 -0.182601 -0.197499 -0.212832 -0.228624 -0.244887 -0.261462 -0.278274 -0.295377 -0.312458 -0.329646 -0.346758 -0.363894 -0.363894 -0.346758 -0.329646 -0.312458 -0.295377 -0.278274 -0.261462 -0.244887 -0.228624 -0.212832 -0.197499 -0.182601 -0.168504 34 | -0.044334 -0.044368 -0.044479 -0.044659 -0.045261 -0.045934 -0.046819 -0.047916 -0.049363 -0.051080 -0.053435 -0.056083 -0.059191 -0.062842 -0.067092 -0.072109 -0.077869 -0.084532 -0.092102 -0.100427 -0.109554 -0.119452 -0.130450 -0.142261 -0.154960 -0.168497 -0.154297 -0.139807 -0.124787 -0.109171 -0.093223 -0.076617 -0.059680 -0.042480 -0.024646 -0.006376 0.012223 0.031283 0.031283 0.012223 -0.006376 -0.024646 -0.042480 -0.059680 -0.076617 -0.093223 -0.109171 -0.124787 -0.139807 -0.154297 -0.168497 35 | -0.044334 -0.044368 -0.044479 -0.044659 -0.045261 -0.045934 -0.046819 -0.047916 -0.049363 -0.051080 -0.053435 -0.056083 -0.059191 -0.062842 -0.067092 -0.072109 -0.077869 -0.084532 -0.092102 -0.100427 -0.109554 -0.119452 -0.130450 -0.142261 -0.154960 -0.168497 -0.154297 -0.139807 -0.124787 -0.109171 -0.093223 -0.076617 -0.059680 -0.042480 -0.024646 -0.006376 0.012223 0.031283 0.031283 0.012223 -0.006376 -0.024646 -0.042480 -0.059680 -0.076617 -0.093223 -0.109171 -0.124787 -0.139807 -0.154297 -0.168497 36 | -0.044324 -0.042900 -0.038660 -0.031882 -0.022763 -0.011673 0.001098 0.015379 0.030734 0.047045 0.064028 0.081468 0.099259 0.117278 0.128973 0.138144 0.147945 0.158376 0.169441 0.181133 0.193455 0.206403 0.219977 0.234176 0.248996 0.264439 0.256875 0.249935 0.240156 0.218160 0.196061 0.174707 0.153346 0.132218 0.111351 0.090822 0.070637 0.050780 0.050780 0.070637 0.090822 0.111351 0.132218 0.153346 0.174707 0.196061 0.218160 0.240156 0.249935 0.256875 0.264439 37 | -0.044324 -0.042900 -0.038660 -0.031882 -0.022763 -0.011673 0.001098 0.015379 0.030734 0.047045 0.064028 0.081468 0.099259 0.117278 0.128973 0.138144 0.147945 0.158376 0.169441 0.181133 0.193455 0.206403 0.219977 0.234176 0.248996 0.264439 0.256875 0.249935 0.240156 0.218160 0.196061 0.174707 0.153346 0.132218 0.111351 0.090822 0.070637 0.050780 0.050780 0.070637 0.090822 0.111351 0.132218 0.153346 0.174707 0.196061 0.218160 0.240156 0.249935 0.256875 0.264439 38 | -0.044324 -0.042890 -0.038650 -0.031873 -0.022754 -0.011664 0.001106 0.015387 0.030742 0.047052 0.064035 0.081475 0.099266 0.117284 0.135367 0.153372 0.171226 0.188979 0.206086 0.222675 0.238638 0.253965 0.268576 0.281429 0.272623 0.264439 0.256875 0.249935 0.243622 0.237938 0.232878 0.228445 0.224641 0.221468 0.218927 0.217020 0.215748 0.215112 0.215112 0.215748 0.217020 0.218927 0.221468 0.224641 0.228445 0.232878 0.237938 0.243622 0.249935 0.256875 0.264439 39 | -0.044324 -0.042890 -0.038650 -0.031873 -0.022754 -0.011664 0.001106 0.015387 0.030742 0.047052 0.064035 0.081475 0.099266 0.117284 0.135367 0.153372 0.171226 0.188979 0.206086 0.222675 0.238638 0.253965 0.268576 0.281429 0.272623 0.264439 0.256875 0.249935 0.243622 0.237938 0.232878 0.228445 0.224641 0.221468 0.218927 0.217020 0.215748 0.215112 0.215112 0.215748 0.217020 0.218927 0.221468 0.224641 0.228445 0.232878 0.237938 0.243622 0.249935 0.256875 0.264439 40 | 0.066990 0.067305 0.068251 0.069832 0.072044 0.074891 0.078368 0.082479 0.087222 0.092599 0.098608 0.105250 0.112527 0.120433 0.135373 0.153378 0.171231 0.188984 0.206091 0.222681 0.238643 0.253970 0.268581 0.281429 0.272623 0.264439 0.280494 0.262291 0.243622 0.237938 0.232878 0.228445 0.224641 0.221468 0.218927 0.217020 0.215748 0.215112 0.215112 0.215748 0.217020 0.218927 0.221468 0.224641 0.228445 0.232878 0.237938 0.243622 0.262291 0.280494 0.264439 41 | 0.066990 0.067305 0.068251 0.069832 0.072044 0.074891 0.078368 0.082479 0.087222 0.092599 0.098608 0.105250 0.112527 0.120433 0.135373 0.153378 0.171231 0.188984 0.206091 0.222681 0.238643 0.253970 0.268581 0.281429 0.272623 0.264439 0.280494 0.262291 0.243622 0.237938 0.232878 0.228445 0.224641 0.221468 0.218927 0.217020 0.215748 0.215112 0.215112 0.215748 0.217020 0.218927 0.221468 0.224641 0.228445 0.232878 0.237938 0.243622 0.262291 0.280494 0.264439 42 | -------------------------------------------------------------------------------- /test/soi/plot_unfold.py: -------------------------------------------------------------------------------- 1 | from numpy import * 2 | import matplotlib.pyplot as plt 3 | 4 | def main(): 5 | ef = -2.2919 6 | enk = 13.605*loadtxt('./enk.dat') - ef 7 | nbnd, nk = shape(enk) 8 | wnk = loadtxt('wnk.dat') 9 | 10 | kpath = arange(nk)/nk 11 | ymin = -30 12 | ymax = 30 13 | plt.figure(figsize=(4.5,6)) 14 | plt.subplots_adjust(left=.2) 15 | wmax = wnk.max() 16 | for ib, ek in enumerate(enk): 17 | c = zeros((nk,4)) 18 | c[:,2] = 1 19 | c[:,3] = wnk[ib,:]/wmax 20 | plt.scatter(kpath, ek, c=c, edgecolor='none') 21 | plt.plot(kpath, ek, 'k-') 22 | plt.ylim(ymin,ymax) 23 | plt.ylabel('Energy (eV)') 24 | plt.savefig('unfold.png', dpi=300) 25 | plt.show() 26 | main() 27 | -------------------------------------------------------------------------------- /test/soi/pw.bands.in: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation = 'bands', 3 | outdir = './', 4 | prefix = 'graphene', 5 | pseudo_dir = './', 6 | restart_mode = 'from_scratch', 7 | / 8 | &SYSTEM 9 | ecutwfc = 45.0, 10 | ibrav = 0, 11 | nat = 8, 12 | ntyp = 1, 13 | nbnd = 40 14 | lspinorb = .TRUE., 15 | noncolin = .TRUE., 16 | occupations = 'smearing', 17 | smearing = 'mp', 18 | starting_magnetization = 0.0, 19 | degauss = 0.02 20 | / 21 | &ELECTRONS 22 | conv_thr = 1d-08, 23 | / 24 | ATOMIC_SPECIES 25 | C 12.0107 C.upf 26 | ATOMIC_POSITIONS {crystal} 27 | C 0.166667 0.166667 0.000000 28 | C 0.166667 0.666667 0.000000 29 | C 0.666667 0.166667 0.000000 30 | C 0.666667 0.666667 0.000000 31 | C 0.333333 0.333333 0.000000 32 | C 0.333333 0.833333 0.000000 33 | C 0.833333 0.333333 0.000000 34 | C 0.833333 0.833333 0.000000 35 | CELL_PARAMETERS {angstrom} 36 | 4.920000 0.000000 0.000000 37 | 2.460000 4.260845 0.000000 38 | 0.000000 0.000000 20.000000 39 | K_POINTS crystal_b 40 | 2 41 | 0.0 0.0 0.0 50 42 | 1.3333333333 0.6666666667 0.0 50 43 | -------------------------------------------------------------------------------- /test/soi/pw.bands.out: -------------------------------------------------------------------------------- 1 | 2 | Program PWSCF v.6.4.1 starts on 16Dec2019 at 12:18:21 3 | 4 | This program is part of the open-source Quantum ESPRESSO suite 5 | for quantum simulation of materials; please cite 6 | "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 | "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 | URL http://www.quantum-espresso.org", 9 | in publications or presentations arising from this work. More details at 10 | http://www.quantum-espresso.org/quote 11 | 12 | Parallel version (MPI & OpenMP), running on 256 processor cores 13 | Number of MPI processes: 256 14 | Threads/MPI process: 1 15 | 16 | MPI processes distributed on 8 nodes 17 | K-points division: npool = 16 18 | R & G space division: proc/nbgrp/npool/nimage = 16 19 | Reading input from pw.bands.in 20 | 21 | Current dimensions of program PWSCF are: 22 | Max number of different atomic species (ntypx) = 10 23 | Max number of k-points (npk) = 40000 24 | Max angular momentum in pseudopotentials (lmaxx) = 3 25 | 26 | Atomic positions and unit cell read from directory: 27 | ./graphene.save/ 28 | 29 | 30 | Subspace diagonalization in iterative solution of the eigenvalue problem: 31 | one sub-group per band group will be used 32 | scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) 33 | 34 | Found symmetry operation: I + ( 0.0000 -0.5000 0.0000) 35 | This is a supercell, fractional translations are disabled 36 | Message from routine setup: 37 | DEPRECATED: symmetry with ibrav=0, use correct ibrav instead 38 | 39 | Parallelization info 40 | -------------------- 41 | sticks: dense smooth PW G-vecs: dense smooth PW 42 | Min 66 66 21 7200 7200 1311 43 | Max 67 67 22 7217 7217 1324 44 | Sum 1069 1069 349 115397 115397 21055 45 | 46 | 47 | 48 | bravais-lattice index = 0 49 | lattice parameter (alat) = 9.2975 a.u. 50 | unit-cell volume = 2829.3550 (a.u.)^3 51 | number of atoms/cell = 8 52 | number of atomic types = 1 53 | number of electrons = 32.00 54 | number of Kohn-Sham states= 40 55 | kinetic-energy cutoff = 45.0000 Ry 56 | charge density cutoff = 180.0000 Ry 57 | Exchange-correlation = PBE ( 1 4 3 4 0 0) 58 | Non magnetic calculation with spin-orbit 59 | 60 | 61 | celldm(1)= 9.297453 celldm(2)= 0.000000 celldm(3)= 0.000000 62 | celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 63 | 64 | crystal axes: (cart. coord. in units of alat) 65 | a(1) = ( 1.000000 0.000000 0.000000 ) 66 | a(2) = ( 0.500000 0.866025 0.000000 ) 67 | a(3) = ( 0.000000 0.000000 4.065041 ) 68 | 69 | reciprocal axes: (cart. coord. in units 2 pi/alat) 70 | b(1) = ( 1.000000 -0.577350 0.000000 ) 71 | b(2) = ( 0.000000 1.154701 0.000000 ) 72 | b(3) = ( 0.000000 0.000000 0.246000 ) 73 | 74 | 75 | PseudoPot. # 1 for C read from file: 76 | ./C.upf 77 | MD5 check sum: d80ec9912146af6c4c1760317d1f95e9 78 | Pseudo is Norm-conserving + core correction, Zval = 4.0 79 | Generated using ONCVPSP code by D. R. Hamann 80 | Using radial grid of 1248 points, 6 beta functions with: 81 | l(1) = 0 82 | l(2) = 0 83 | l(3) = 1 84 | l(4) = 1 85 | l(5) = 1 86 | l(6) = 1 87 | 88 | atomic species valence mass pseudopotential 89 | C 4.00 12.01070 C ( 1.00) 90 | 91 | 24 Sym. Ops., with inversion, found 92 | 93 | 94 | 95 | Cartesian axes 96 | 97 | site n. atom positions (alat units) 98 | 1 C tau( 1) = ( 0.2500005 0.1443379 0.0000000 ) 99 | 2 C tau( 2) = ( 0.5000005 0.5773506 0.0000000 ) 100 | 3 C tau( 3) = ( 0.7500005 0.1443379 0.0000000 ) 101 | 4 C tau( 4) = ( 1.0000005 0.5773506 0.0000000 ) 102 | 5 C tau( 5) = ( 0.4999995 0.2886748 0.0000000 ) 103 | 6 C tau( 6) = ( 0.7499995 0.7216876 0.0000000 ) 104 | 7 C tau( 7) = ( 0.9999995 0.2886748 0.0000000 ) 105 | 8 C tau( 8) = ( 1.2499995 0.7216876 0.0000000 ) 106 | 107 | number of k points= 51 Methfessel-Paxton smearing, width (Ry)= 0.0200 108 | cart. coord. in units 2pi/alat 109 | k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0196078 110 | k( 2) = ( 0.0266667 0.0000000 0.0000000), wk = 0.0196078 111 | k( 3) = ( 0.0533333 0.0000000 0.0000000), wk = 0.0196078 112 | k( 4) = ( 0.0800000 0.0000000 0.0000000), wk = 0.0196078 113 | k( 5) = ( 0.1066667 0.0000000 0.0000000), wk = 0.0196078 114 | k( 6) = ( 0.1333333 0.0000000 0.0000000), wk = 0.0196078 115 | k( 7) = ( 0.1600000 0.0000000 0.0000000), wk = 0.0196078 116 | k( 8) = ( 0.1866667 0.0000000 0.0000000), wk = 0.0196078 117 | k( 9) = ( 0.2133333 0.0000000 0.0000000), wk = 0.0196078 118 | k( 10) = ( 0.2400000 0.0000000 0.0000000), wk = 0.0196078 119 | k( 11) = ( 0.2666667 0.0000000 0.0000000), wk = 0.0196078 120 | k( 12) = ( 0.2933333 0.0000000 0.0000000), wk = 0.0196078 121 | k( 13) = ( 0.3200000 0.0000000 0.0000000), wk = 0.0196078 122 | k( 14) = ( 0.3466667 0.0000000 0.0000000), wk = 0.0196078 123 | k( 15) = ( 0.3733333 0.0000000 0.0000000), wk = 0.0196078 124 | k( 16) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0196078 125 | k( 17) = ( 0.4266667 0.0000000 0.0000000), wk = 0.0196078 126 | k( 18) = ( 0.4533333 0.0000000 0.0000000), wk = 0.0196078 127 | k( 19) = ( 0.4800000 0.0000000 0.0000000), wk = 0.0196078 128 | k( 20) = ( 0.5066667 0.0000000 0.0000000), wk = 0.0196078 129 | k( 21) = ( 0.5333333 0.0000000 0.0000000), wk = 0.0196078 130 | k( 22) = ( 0.5600000 0.0000000 0.0000000), wk = 0.0196078 131 | k( 23) = ( 0.5866667 0.0000000 0.0000000), wk = 0.0196078 132 | k( 24) = ( 0.6133333 0.0000000 0.0000000), wk = 0.0196078 133 | k( 25) = ( 0.6400000 0.0000000 0.0000000), wk = 0.0196078 134 | k( 26) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0196078 135 | k( 27) = ( 0.6933333 0.0000000 0.0000000), wk = 0.0196078 136 | k( 28) = ( 0.7200000 0.0000000 0.0000000), wk = 0.0196078 137 | k( 29) = ( 0.7466667 0.0000000 0.0000000), wk = 0.0196078 138 | k( 30) = ( 0.7733333 0.0000000 0.0000000), wk = 0.0196078 139 | k( 31) = ( 0.8000000 0.0000000 0.0000000), wk = 0.0196078 140 | k( 32) = ( 0.8266667 0.0000000 0.0000000), wk = 0.0196078 141 | k( 33) = ( 0.8533333 0.0000000 0.0000000), wk = 0.0196078 142 | k( 34) = ( 0.8800000 0.0000000 0.0000000), wk = 0.0196078 143 | k( 35) = ( 0.9066667 0.0000000 0.0000000), wk = 0.0196078 144 | k( 36) = ( 0.9333333 0.0000000 0.0000000), wk = 0.0196078 145 | k( 37) = ( 0.9600000 0.0000000 0.0000000), wk = 0.0196078 146 | k( 38) = ( 0.9866667 0.0000000 0.0000000), wk = 0.0196078 147 | k( 39) = ( 1.0133333 0.0000000 0.0000000), wk = 0.0196078 148 | k( 40) = ( 1.0400000 0.0000000 0.0000000), wk = 0.0196078 149 | k( 41) = ( 1.0666667 0.0000000 0.0000000), wk = 0.0196078 150 | k( 42) = ( 1.0933333 0.0000000 0.0000000), wk = 0.0196078 151 | k( 43) = ( 1.1200000 0.0000000 0.0000000), wk = 0.0196078 152 | k( 44) = ( 1.1466667 0.0000000 0.0000000), wk = 0.0196078 153 | k( 45) = ( 1.1733333 0.0000000 0.0000000), wk = 0.0196078 154 | k( 46) = ( 1.2000000 0.0000000 0.0000000), wk = 0.0196078 155 | k( 47) = ( 1.2266667 0.0000000 0.0000000), wk = 0.0196078 156 | k( 48) = ( 1.2533333 0.0000000 0.0000000), wk = 0.0196078 157 | k( 49) = ( 1.2800000 0.0000000 0.0000000), wk = 0.0196078 158 | k( 50) = ( 1.3066667 0.0000000 0.0000000), wk = 0.0196078 159 | k( 51) = ( 1.3333333 0.0000000 0.0000000), wk = 0.0196078 160 | 161 | Dense grid: 115397 G-vectors FFT dimensions: ( 40, 40, 162) 162 | 163 | Estimated max dynamical RAM per process > 17.63 MB 164 | 165 | Estimated total dynamical RAM > 4.41 GB 166 | 167 | The potential is recalculated from file : 168 | ./graphene.save/charge-density 169 | 170 | Starting wfcs are 64 randomized atomic wfcs 171 | 172 | Band Structure Calculation 173 | Davidson diagonalization with overlap 174 | 175 | ethr = 3.13E-11, avg # of iterations = 41.3 176 | 177 | total cpu time spent up to now is 18.0 secs 178 | 179 | End of band structure calculation 180 | 181 | k = 0.0000 0.0000 0.0000 ( 14337 PWs) bands (ev): 182 | 183 | -21.9855 -21.9855 -16.7067 -16.7067 -16.7067 -16.7067 -16.7066 -16.7066 184 | -15.6717 -15.6717 -15.6715 -15.6715 -15.6715 -15.6715 -10.0011 -10.0011 185 | -8.7757 -8.7757 -8.7757 -8.7757 -8.7756 -8.7756 -5.3231 -5.3231 186 | -5.3144 -5.3144 -4.6844 -4.6844 -4.6844 -4.6844 -4.6843 -4.6843 187 | -0.6032 -0.6032 -0.6031 -0.6031 -0.6031 -0.6031 0.9114 0.9114 188 | 189 | k = 0.0267 0.0000 0.0000 ( 14351 PWs) bands (ev): 190 | 191 | -21.9827 -21.9827 -16.7500 -16.7500 -16.7499 -16.7499 -16.7039 -16.7039 192 | -15.6688 -15.6688 -15.6235 -15.6235 -15.6234 -15.6234 -9.9979 -9.9979 193 | -8.7899 -8.7899 -8.7768 -8.7768 -8.7768 -8.7768 -5.3387 -5.3387 194 | -5.3271 -5.3271 -4.6991 -4.6991 -4.6990 -4.6990 -4.6798 -4.6798 195 | -0.6037 -0.6037 -0.5837 -0.5837 -0.5836 -0.5836 0.9157 0.9157 196 | 197 | k = 0.0533 0.0000 0.0000 ( 14335 PWs) bands (ev): 198 | 199 | -21.9738 -21.9738 -16.8603 -16.8603 -16.8602 -16.8602 -16.6954 -16.6954 200 | -15.6603 -15.6603 -15.4961 -15.4961 -15.4959 -15.4959 -9.9885 -9.9885 201 | -8.8302 -8.8302 -8.7786 -8.7786 -8.7785 -8.7785 -5.3775 -5.3775 202 | -5.3497 -5.3497 -4.7428 -4.7428 -4.7427 -4.7427 -4.6684 -4.6684 203 | -0.6052 -0.6052 -0.5260 -0.5260 -0.5259 -0.5259 0.9286 0.9286 204 | 205 | k = 0.0800 0.0000 0.0000 ( 14338 PWs) bands (ev): 206 | 207 | -21.9579 -21.9579 -17.0096 -17.0096 -17.0096 -17.0096 -16.6811 -16.6811 208 | -15.6460 -15.6460 -15.3243 -15.3243 -15.3242 -15.3242 -9.9697 -9.9697 209 | -8.9005 -8.9005 -8.7850 -8.7850 -8.7849 -8.7849 -5.4441 -5.4441 210 | -5.3855 -5.3855 -4.8134 -4.8134 -4.8133 -4.8133 -4.6485 -4.6485 211 | -0.6076 -0.6076 -0.4338 -0.4338 -0.4337 -0.4337 0.9501 0.9501 212 | 213 | k = 0.1067 0.0000 0.0000 ( 14362 PWs) bands (ev): 214 | 215 | -21.9359 -21.9359 -17.1763 -17.1763 -17.1762 -17.1762 -16.6627 -16.6627 216 | -15.6278 -15.6278 -15.1231 -15.1231 -15.1230 -15.1230 -9.9446 -9.9446 217 | -9.0041 -9.0041 -8.7933 -8.7933 -8.7932 -8.7932 -5.5335 -5.5335 218 | -5.4349 -5.4349 -4.9069 -4.9069 -4.9068 -4.9068 -4.6228 -4.6228 219 | -0.6158 -0.6158 -0.3097 -0.3097 -0.3096 -0.3096 0.9802 0.9802 220 | 221 | k = 0.1333 0.0000 0.0000 ( 14360 PWs) bands (ev): 222 | 223 | -21.9073 -21.9073 -17.3494 -17.3494 -17.3494 -17.3494 -16.6382 -16.6382 224 | -15.6032 -15.6032 -14.9051 -14.9051 -14.9050 -14.9050 -9.9104 -9.9104 225 | -9.1285 -9.1285 -8.8043 -8.8043 -8.8042 -8.8042 -5.6475 -5.6475 226 | -5.4978 -5.4978 -5.0183 -5.0183 -5.0183 -5.0183 -4.5878 -4.5878 227 | -0.6250 -0.6250 -0.1588 -0.1588 -0.1587 -0.1587 1.0189 1.0189 228 | 229 | k = 0.1600 0.0000 0.0000 ( 14388 PWs) bands (ev): 230 | 231 | -21.8725 -21.8725 -17.5256 -17.5256 -17.5256 -17.5256 -16.6081 -16.6081 232 | -15.5740 -15.5740 -14.6768 -14.6768 -14.6767 -14.6767 -9.8686 -9.8686 233 | -9.2754 -9.2754 -8.8182 -8.8182 -8.8181 -8.8181 -5.7878 -5.7878 234 | -5.5747 -5.5747 -5.1455 -5.1455 -5.1454 -5.1454 -4.5451 -4.5451 235 | -0.6370 -0.6370 0.0149 0.0149 0.0150 0.0150 1.0663 1.0663 236 | 237 | k = 0.1867 0.0000 0.0000 ( 14398 PWs) bands (ev): 238 | 239 | -21.8313 -21.8313 -17.7005 -17.7005 -17.7005 -17.7005 -16.5731 -16.5731 240 | -15.5401 -15.5401 -14.4389 -14.4389 -14.4388 -14.4388 -9.8194 -9.8194 241 | -9.4413 -9.4413 -8.8355 -8.8355 -8.8354 -8.8354 -5.9439 -5.9439 242 | -5.6633 -5.6633 -5.2825 -5.2825 -5.2825 -5.2825 -4.4947 -4.4947 243 | -0.6519 -0.6519 0.2092 0.2092 0.2093 0.2093 1.1222 1.1222 244 | 245 | k = 0.2133 0.0000 0.0000 ( 14408 PWs) bands (ev): 246 | 247 | -21.7839 -21.7839 -17.8734 -17.8734 -17.8734 -17.8734 -16.5322 -16.5322 248 | -15.5003 -15.5003 -14.1951 -14.1951 -14.1950 -14.1950 -9.7630 -9.7630 249 | -9.6260 -9.6260 -8.8520 -8.8520 -8.8519 -8.8519 -6.1165 -6.1165 250 | -5.7645 -5.7645 -5.4279 -5.4279 -5.4278 -5.4278 -4.4377 -4.4377 251 | -0.6716 -0.6716 0.4182 0.4182 0.4183 0.4183 1.1867 1.1867 252 | 253 | k = 0.2400 0.0000 0.0000 ( 14396 PWs) bands (ev): 254 | 255 | -21.7301 -21.7301 -18.0415 -18.0415 -18.0415 -18.0415 -16.4861 -16.4861 256 | -15.4565 -15.4565 -13.9443 -13.9443 -13.9442 -13.9442 -9.8267 -9.8267 257 | -9.6988 -9.6988 -8.8688 -8.8688 -8.8687 -8.8687 -6.3064 -6.3064 258 | -5.8792 -5.8792 -5.5781 -5.5781 -5.5780 -5.5780 -4.3711 -4.3711 259 | -0.6950 -0.6950 0.6401 0.6401 0.6402 0.6402 1.2599 1.2599 260 | 261 | k = 0.2667 0.0000 0.0000 ( 14424 PWs) bands (ev): 262 | 263 | -21.6698 -21.6698 -18.2067 -18.2067 -18.2066 -18.2066 -16.4348 -16.4348 264 | -15.4084 -15.4084 -13.6906 -13.6906 -13.6905 -13.6905 -10.0426 -10.0426 265 | -9.6260 -9.6260 -8.8887 -8.8887 -8.8886 -8.8886 -6.5089 -6.5089 266 | -6.0070 -6.0070 -5.7315 -5.7315 -5.7314 -5.7314 -4.2992 -4.2992 267 | -0.7270 -0.7270 0.8711 0.8711 0.8712 0.8712 1.3416 1.3416 268 | 269 | k = 0.2933 0.0000 0.0000 ( 14424 PWs) bands (ev): 270 | 271 | -21.6034 -21.6034 -18.3658 -18.3658 -18.3658 -18.3658 -16.3779 -16.3779 272 | -15.3565 -15.3565 -13.4322 -13.4322 -13.4321 -13.4321 -10.2694 -10.2694 273 | -9.5464 -9.5464 -8.9087 -8.9087 -8.9086 -8.9086 -6.7223 -6.7223 274 | -6.1444 -6.1444 -5.8857 -5.8857 -5.8857 -5.8857 -4.2175 -4.2175 275 | -0.7630 -0.7630 1.1084 1.1084 1.1085 1.1085 1.4320 1.4320 276 | 277 | k = 0.3200 0.0000 0.0000 ( 14420 PWs) bands (ev): 278 | 279 | -21.5303 -21.5303 -18.5206 -18.5206 -18.5206 -18.5206 -16.3160 -16.3160 280 | -15.3003 -15.3003 -13.1711 -13.1711 -13.1710 -13.1710 -10.5030 -10.5030 281 | -9.4592 -9.4592 -8.9288 -8.9288 -8.9287 -8.9287 -6.9417 -6.9417 282 | -6.2890 -6.2890 -6.0397 -6.0397 -6.0397 -6.0397 -4.1298 -4.1298 283 | -0.8053 -0.8053 1.3505 1.3505 1.3506 1.3506 1.5310 1.5310 284 | 285 | k = 0.3467 0.0000 0.0000 ( 14430 PWs) bands (ev): 286 | 287 | -21.4516 -21.4516 -18.6706 -18.6706 -18.6706 -18.6706 -16.2478 -16.2478 288 | -15.2401 -15.2401 -12.9082 -12.9082 -12.9081 -12.9081 -10.7460 -10.7460 289 | -9.3658 -9.3658 -8.9488 -8.9488 -8.9487 -8.9487 -7.1734 -7.1734 290 | -6.4450 -6.4450 -6.1933 -6.1933 -6.1933 -6.1933 -4.0320 -4.0320 291 | -0.8550 -0.8550 1.5956 1.5956 1.5957 1.5957 1.6386 1.6386 292 | 293 | k = 0.3733 0.0000 0.0000 ( 14426 PWs) bands (ev): 294 | 295 | -21.3663 -21.3663 -18.8149 -18.8149 -18.8149 -18.8149 -16.1751 -16.1751 296 | -15.1770 -15.1770 -12.6445 -12.6445 -12.6445 -12.6445 -10.9918 -10.9918 297 | -9.2642 -9.2642 -8.9673 -8.9673 -8.9672 -8.9672 -7.4079 -7.4079 298 | -6.6096 -6.6096 -6.3438 -6.3438 -6.3437 -6.3437 -3.9281 -3.9281 299 | -0.9128 -0.9128 1.7548 1.7548 1.8418 1.8418 1.8418 1.8418 300 | 301 | k = 0.4000 0.0000 0.0000 ( 14436 PWs) bands (ev): 302 | 303 | -21.2749 -21.2749 -18.9535 -18.9535 -18.9535 -18.9535 -16.0978 -16.0978 304 | -15.1128 -15.1128 -12.3794 -12.3794 -12.3794 -12.3794 -11.2425 -11.2425 305 | -9.1557 -9.1557 -8.9854 -8.9854 -8.9853 -8.9853 -7.6506 -7.6506 306 | -6.7821 -6.7821 -6.4918 -6.4918 -6.4918 -6.4918 -3.8162 -3.8162 307 | -0.9811 -0.9811 1.8795 1.8795 2.0867 2.0867 2.0868 2.0868 308 | 309 | k = 0.4267 0.0000 0.0000 ( 14438 PWs) bands (ev): 310 | 311 | -21.1775 -21.1775 -19.0871 -19.0871 -19.0871 -19.0871 -16.0139 -16.0139 312 | -15.0457 -15.0457 -12.1146 -12.1146 -12.1145 -12.1145 -11.4918 -11.4918 313 | -9.0406 -9.0406 -9.0018 -9.0018 -9.0017 -9.0017 -7.8958 -7.8958 314 | -6.9613 -6.9613 -6.6357 -6.6357 -6.6356 -6.6356 -3.6963 -3.6963 315 | -1.0595 -1.0595 2.0129 2.0129 2.3296 2.3296 2.3297 2.3297 316 | 317 | k = 0.4533 0.0000 0.0000 ( 14432 PWs) bands (ev): 318 | 319 | -21.0740 -21.0740 -19.2143 -19.2143 -19.2143 -19.2143 -15.9242 -15.9242 320 | -14.9810 -14.9810 -11.8515 -11.8515 -11.8514 -11.8514 -11.7381 -11.7381 321 | -9.0150 -9.0150 -9.0149 -9.0149 -8.9185 -8.9185 -8.1426 -8.1426 322 | -7.1485 -7.1485 -6.7746 -6.7746 -6.7746 -6.7746 -3.5698 -3.5698 323 | -1.1501 -1.1501 2.1548 2.1548 2.5712 2.5712 2.5713 2.5713 324 | 325 | k = 0.4800 0.0000 0.0000 ( 14438 PWs) bands (ev): 326 | 327 | -20.9638 -20.9638 -19.3361 -19.3361 -19.3361 -19.3361 -15.8295 -15.8295 328 | -14.9194 -14.9194 -11.9777 -11.9777 -11.5940 -11.5940 -11.5939 -11.5939 329 | -9.0249 -9.0249 -9.0248 -9.0248 -8.7885 -8.7885 -8.3933 -8.3933 330 | -7.3384 -7.3384 -6.9099 -6.9099 -6.9099 -6.9099 -3.4359 -3.4359 331 | -1.2531 -1.2531 2.3054 2.3054 2.8039 2.8039 2.8040 2.8040 332 | 333 | k = 0.5067 0.0000 0.0000 ( 14450 PWs) bands (ev): 334 | 335 | -20.8476 -20.8476 -19.4514 -19.4514 -19.4514 -19.4514 -15.7308 -15.7308 336 | -14.8648 -14.8648 -12.2084 -12.2084 -11.3406 -11.3406 -11.3404 -11.3404 337 | -9.0293 -9.0293 -9.0292 -9.0292 -8.6514 -8.6514 -8.6442 -8.6442 338 | -7.5368 -7.5368 -7.0401 -7.0401 -7.0400 -7.0400 -3.2946 -3.2946 339 | -1.3664 -1.3664 2.4644 2.4644 3.0297 3.0297 3.0297 3.0297 340 | 341 | k = 0.5333 0.0000 0.0000 ( 14444 PWs) bands (ev): 342 | 343 | -20.7252 -20.7252 -19.5618 -19.5618 -19.5618 -19.5618 -15.6246 -15.6246 344 | -14.8209 -14.8209 -12.4222 -12.4222 -11.0951 -11.0951 -11.0950 -11.0950 345 | -9.0265 -9.0265 -9.0264 -9.0264 -8.8978 -8.8978 -8.5071 -8.5071 346 | -7.7362 -7.7362 -7.1642 -7.1642 -7.1641 -7.1641 -3.1453 -3.1453 347 | -1.4906 -1.4906 2.6321 2.6321 3.2468 3.2468 3.2469 3.2469 348 | 349 | k = 0.5600 0.0000 0.0000 ( 14460 PWs) bands (ev): 350 | 351 | -20.5966 -20.5966 -19.6667 -19.6667 -19.6667 -19.6667 -15.5142 -15.5142 352 | -14.7943 -14.7943 -12.6109 -12.6109 -10.8630 -10.8630 -10.8629 -10.8629 353 | -9.1493 -9.1493 -9.0147 -9.0147 -9.0146 -9.0146 -8.3567 -8.3567 354 | -7.9384 -7.9384 -7.2832 -7.2832 -7.2832 -7.2832 -2.9899 -2.9899 355 | -1.6252 -1.6252 2.8083 2.8083 3.4554 3.4554 3.4554 3.4554 356 | 357 | k = 0.5867 0.0000 0.0000 ( 14460 PWs) bands (ev): 358 | 359 | -20.4623 -20.4623 -19.7650 -19.7650 -19.7650 -19.7650 -15.3982 -15.3982 360 | -14.7941 -14.7941 -12.7700 -12.7700 -10.6454 -10.6454 -10.6453 -10.6453 361 | -9.3974 -9.3974 -8.9884 -8.9884 -8.9882 -8.9882 -8.1998 -8.1998 362 | -8.1467 -8.1467 -7.3951 -7.3951 -7.3951 -7.3951 -2.8269 -2.8269 363 | -1.7749 -1.7749 2.9929 2.9929 3.6542 3.6542 3.6542 3.6542 364 | 365 | k = 0.6133 0.0000 0.0000 ( 14446 PWs) bands (ev): 366 | 367 | -20.3218 -20.3218 -19.8568 -19.8568 -19.8568 -19.8568 -15.2768 -15.2768 368 | -14.8280 -14.8280 -12.8895 -12.8895 -10.4503 -10.4503 -10.4501 -10.4501 369 | -9.6486 -9.6486 -8.9420 -8.9420 -8.9419 -8.9419 -8.3556 -8.3556 370 | -8.0360 -8.0360 -7.5002 -7.5002 -7.5002 -7.5002 -2.6541 -2.6541 371 | -1.9356 -1.9356 3.1861 3.1861 3.8290 3.8290 3.8290 3.8290 372 | 373 | k = 0.6400 0.0000 0.0000 ( 14442 PWs) bands (ev): 374 | 375 | -20.1756 -20.1756 -19.9430 -19.9430 -19.9430 -19.9430 -15.1496 -15.1496 376 | -14.9027 -14.9027 -12.9603 -12.9603 -10.2815 -10.2815 -10.2814 -10.2814 377 | -9.8963 -9.8963 -8.8733 -8.8733 -8.8732 -8.8732 -8.5666 -8.5666 378 | -7.8669 -7.8669 -7.5995 -7.5995 -7.5995 -7.5995 -2.4769 -2.4769 379 | -2.1083 -2.1083 3.3878 3.3878 3.7092 3.7092 3.7092 3.7092 380 | 381 | k = 0.6667 0.0000 0.0000 ( 14418 PWs) bands (ev): 382 | 383 | -20.0232 -20.0232 -20.0232 -20.0232 -20.0232 -20.0232 -15.0190 -15.0190 384 | -15.0169 -15.0169 -12.9833 -12.9833 -10.1414 -10.1414 -10.1414 -10.1414 385 | -10.1413 -10.1413 -8.7780 -8.7780 -8.7778 -8.7778 -8.7778 -8.7778 386 | -7.6916 -7.6916 -7.6916 -7.6916 -7.6916 -7.6916 -2.2926 -2.2926 387 | -2.2925 -2.2925 3.5979 3.5979 3.5979 3.5979 3.5979 3.5979 388 | 389 | k = 0.6933 0.0000 0.0000 ( 14428 PWs) bands (ev): 390 | 391 | -20.0978 -20.0978 -20.0977 -20.0977 -19.8658 -19.8658 -15.1685 -15.1685 392 | -14.8796 -14.8796 -12.9615 -12.9615 -10.3869 -10.3869 -10.0354 -10.0354 393 | -10.0352 -10.0352 -8.9938 -8.9938 -8.6611 -8.6611 -8.6610 -8.6610 394 | -7.7768 -7.7768 -7.7768 -7.7768 -7.5109 -7.5109 -2.4844 -2.4844 395 | -2.0993 -2.0993 3.4950 3.4950 3.4950 3.4950 3.8163 3.8163 396 | 397 | k = 0.7200 0.0000 0.0000 ( 14452 PWs) bands (ev): 398 | 399 | -20.1663 -20.1663 -20.1663 -20.1663 -19.7038 -19.7038 -15.3490 -15.3490 400 | -14.7380 -14.7380 -12.9057 -12.9057 -10.6259 -10.6259 -9.9579 -9.9579 401 | -9.9578 -9.9578 -9.2073 -9.2073 -8.5227 -8.5227 -8.5226 -8.5226 402 | -7.8565 -7.8565 -7.8564 -7.8564 -7.3232 -7.3232 -2.6871 -2.6871 403 | -1.9022 -1.9022 3.4005 3.4005 3.4005 3.4005 3.5687 3.5687 404 | 405 | k = 0.7467 0.0000 0.0000 ( 14456 PWs) bands (ev): 406 | 407 | -20.2286 -20.2286 -20.2286 -20.2286 -19.5351 -19.5351 -15.5482 -15.5482 408 | -14.5912 -14.5912 -12.8210 -12.8210 -10.8640 -10.8640 -9.9031 -9.9031 409 | -9.9030 -9.9030 -9.4213 -9.4213 -8.3702 -8.3702 -8.3701 -8.3701 410 | -7.9292 -7.9292 -7.9292 -7.9292 -7.1301 -7.1301 -2.8957 -2.8957 411 | -1.6978 -1.6978 3.2675 3.2675 3.3146 3.3146 3.3146 3.3146 412 | 413 | k = 0.7733 0.0000 0.0000 ( 14422 PWs) bands (ev): 414 | 415 | -20.2841 -20.2841 -20.2841 -20.2841 -19.3613 -19.3613 -15.7608 -15.7608 416 | -14.4374 -14.4374 -12.7144 -12.7144 -11.0961 -11.0961 -9.8655 -9.8655 417 | -9.8654 -9.8654 -9.6329 -9.6329 -8.2096 -8.2096 -8.2095 -8.2095 418 | -7.9939 -7.9939 -7.9939 -7.9939 -6.9306 -6.9306 -3.1106 -3.1106 419 | -1.4853 -1.4853 2.9682 2.9682 3.2373 3.2373 3.2373 3.2373 420 | 421 | k = 0.8000 0.0000 0.0000 ( 14428 PWs) bands (ev): 422 | 423 | -20.3340 -20.3340 -20.3340 -20.3340 -19.1819 -19.1819 -15.9832 -15.9832 424 | -14.2793 -14.2793 -12.5908 -12.5908 -11.3270 -11.3270 -9.8460 -9.8460 425 | -9.8415 -9.8415 -9.8414 -9.8414 -8.0532 -8.0532 -8.0532 -8.0532 426 | -8.0510 -8.0510 -8.0509 -8.0509 -6.7277 -6.7277 -3.3319 -3.3319 427 | -1.2684 -1.2684 2.6675 2.6675 3.1685 3.1685 3.1685 3.1685 428 | 429 | k = 0.8267 0.0000 0.0000 ( 14424 PWs) bands (ev): 430 | 431 | -20.3778 -20.3778 -20.3778 -20.3778 -18.9969 -18.9969 -16.2088 -16.2088 432 | -14.1175 -14.1175 -12.4553 -12.4553 -11.5524 -11.5524 -10.0568 -10.0568 433 | -9.8257 -9.8257 -9.8256 -9.8256 -8.1033 -8.1033 -8.1033 -8.1033 434 | -7.9031 -7.9031 -7.9030 -7.9030 -6.5185 -6.5185 -3.5574 -3.5574 435 | -1.0424 -1.0424 2.3770 2.3770 3.1081 3.1081 3.1082 3.1082 436 | 437 | k = 0.8533 0.0000 0.0000 ( 14422 PWs) bands (ev): 438 | 439 | -20.4154 -20.4154 -20.4154 -20.4154 -18.8059 -18.8059 -16.4377 -16.4377 440 | -13.9490 -13.9490 -12.3087 -12.3087 -11.7771 -11.7771 -10.2649 -10.2649 441 | -9.8148 -9.8148 -9.8148 -9.8148 -8.1478 -8.1478 -8.1478 -8.1478 442 | -7.7661 -7.7661 -7.7660 -7.7660 -6.3043 -6.3043 -3.7861 -3.7861 443 | -0.8120 -0.8120 2.0864 2.0864 3.0564 3.0564 3.0564 3.0564 444 | 445 | k = 0.8800 0.0000 0.0000 ( 14458 PWs) bands (ev): 446 | 447 | -20.4468 -20.4468 -20.4468 -20.4468 -18.6107 -18.6107 -16.6681 -16.6681 448 | -13.7758 -13.7758 -12.1521 -12.1521 -11.9980 -11.9980 -10.4712 -10.4712 449 | -9.8096 -9.8096 -9.8096 -9.8096 -8.1848 -8.1848 -8.1848 -8.1848 450 | -7.6467 -7.6467 -7.6467 -7.6467 -6.0872 -6.0872 -4.0188 -4.0188 451 | -0.5780 -0.5780 1.7989 1.7989 3.0132 3.0132 3.0132 3.0132 452 | 453 | k = 0.9067 0.0000 0.0000 ( 14446 PWs) bands (ev): 454 | 455 | -20.4716 -20.4716 -20.4716 -20.4716 -18.4111 -18.4111 -16.8949 -16.8949 456 | -13.5976 -13.5976 -12.2148 -12.2148 -11.9866 -11.9866 -10.6744 -10.6744 457 | -9.8057 -9.8057 -9.8057 -9.8057 -8.2138 -8.2138 -8.2138 -8.2138 458 | -7.5430 -7.5430 -7.5430 -7.5430 -5.8662 -5.8662 -4.2512 -4.2512 459 | -0.3353 -0.3353 1.5150 1.5150 2.9787 2.9787 2.9787 2.9787 460 | 461 | k = 0.9333 0.0000 0.0000 ( 14440 PWs) bands (ev): 462 | 463 | -20.4902 -20.4902 -20.4902 -20.4902 -18.2079 -18.2079 -17.1222 -17.1222 464 | -13.4138 -13.4138 -12.4247 -12.4247 -11.8141 -11.8141 -10.8755 -10.8755 465 | -9.8033 -9.8033 -9.8033 -9.8033 -8.2350 -8.2350 -8.2350 -8.2350 466 | -7.4639 -7.4639 -7.4639 -7.4639 -5.6419 -5.6419 -4.4851 -4.4851 467 | -0.0868 -0.0868 1.2357 1.2357 2.9527 2.9527 2.9527 2.9527 468 | 469 | k = 0.9600 0.0000 0.0000 ( 14438 PWs) bands (ev): 470 | 471 | -20.5026 -20.5026 -20.5026 -20.5026 -17.9983 -17.9983 -17.3460 -17.3460 472 | -13.2266 -13.2266 -12.6327 -12.6327 -11.6360 -11.6360 -11.0730 -11.0730 473 | -9.8020 -9.8020 -9.8020 -9.8020 -8.2486 -8.2486 -8.2486 -8.2486 474 | -7.4123 -7.4123 -7.4122 -7.4122 -5.4136 -5.4136 -4.7179 -4.7179 475 | 0.1663 0.1663 0.9611 0.9611 2.9354 2.9354 2.9354 2.9354 476 | 477 | k = 0.9867 0.0000 0.0000 ( 14442 PWs) bands (ev): 478 | 479 | -20.5088 -20.5088 -20.5088 -20.5088 -17.7849 -17.7849 -17.5672 -17.5672 480 | -13.0342 -13.0342 -12.8359 -12.8359 -11.4530 -11.4530 -11.2655 -11.2655 481 | -9.8010 -9.8010 -9.8010 -9.8010 -8.2556 -8.2556 -8.2556 -8.2556 482 | -7.3856 -7.3856 -7.3856 -7.3856 -5.1830 -5.1830 -4.9510 -4.9510 483 | 0.4256 0.4256 0.6909 0.6909 2.9267 2.9267 2.9267 2.9267 484 | 485 | k = 1.0133 0.0000 0.0000 ( 14442 PWs) bands (ev): 486 | 487 | -20.5088 -20.5088 -20.5088 -20.5088 -17.7849 -17.7849 -17.5672 -17.5672 488 | -13.0342 -13.0342 -12.8359 -12.8359 -11.4530 -11.4530 -11.2655 -11.2655 489 | -9.8010 -9.8010 -9.8010 -9.8010 -8.2556 -8.2556 -8.2556 -8.2556 490 | -7.3856 -7.3856 -7.3856 -7.3856 -5.1830 -5.1830 -4.9510 -4.9510 491 | 0.4256 0.4256 0.6909 0.6909 2.9267 2.9267 2.9267 2.9267 492 | 493 | k = 1.0400 0.0000 0.0000 ( 14438 PWs) bands (ev): 494 | 495 | -20.5026 -20.5026 -20.5026 -20.5026 -17.9983 -17.9983 -17.3460 -17.3460 496 | -13.2266 -13.2266 -12.6327 -12.6327 -11.6360 -11.6360 -11.0730 -11.0730 497 | -9.8020 -9.8020 -9.8020 -9.8020 -8.2486 -8.2486 -8.2486 -8.2486 498 | -7.4123 -7.4123 -7.4122 -7.4122 -5.4136 -5.4136 -4.7179 -4.7179 499 | 0.1663 0.1663 0.9611 0.9611 2.9354 2.9354 2.9354 2.9354 500 | 501 | k = 1.0667 0.0000 0.0000 ( 14440 PWs) bands (ev): 502 | 503 | -20.4902 -20.4902 -20.4902 -20.4902 -18.2079 -18.2079 -17.1222 -17.1222 504 | -13.4138 -13.4138 -12.4247 -12.4247 -11.8141 -11.8141 -10.8755 -10.8755 505 | -9.8033 -9.8033 -9.8033 -9.8033 -8.2350 -8.2350 -8.2350 -8.2350 506 | -7.4639 -7.4639 -7.4639 -7.4639 -5.6419 -5.6419 -4.4851 -4.4851 507 | -0.0868 -0.0868 1.2357 1.2357 2.9527 2.9527 2.9527 2.9527 508 | 509 | k = 1.0933 0.0000 0.0000 ( 14446 PWs) bands (ev): 510 | 511 | -20.4716 -20.4716 -20.4716 -20.4716 -18.4111 -18.4111 -16.8949 -16.8949 512 | -13.5976 -13.5976 -12.2148 -12.2148 -11.9866 -11.9866 -10.6744 -10.6744 513 | -9.8057 -9.8057 -9.8057 -9.8057 -8.2138 -8.2138 -8.2138 -8.2138 514 | -7.5430 -7.5430 -7.5430 -7.5430 -5.8662 -5.8662 -4.2512 -4.2512 515 | -0.3353 -0.3353 1.5150 1.5150 2.9787 2.9787 2.9787 2.9787 516 | 517 | k = 1.1200 0.0000 0.0000 ( 14458 PWs) bands (ev): 518 | 519 | -20.4468 -20.4468 -20.4468 -20.4468 -18.6107 -18.6107 -16.6681 -16.6681 520 | -13.7758 -13.7758 -12.1521 -12.1521 -11.9980 -11.9980 -10.4712 -10.4712 521 | -9.8096 -9.8096 -9.8096 -9.8096 -8.1848 -8.1848 -8.1848 -8.1848 522 | -7.6467 -7.6467 -7.6467 -7.6467 -6.0872 -6.0872 -4.0188 -4.0188 523 | -0.5780 -0.5780 1.7989 1.7989 3.0132 3.0132 3.0132 3.0132 524 | 525 | k = 1.1467 0.0000 0.0000 ( 14422 PWs) bands (ev): 526 | 527 | -20.4154 -20.4154 -20.4154 -20.4154 -18.8059 -18.8059 -16.4377 -16.4377 528 | -13.9490 -13.9490 -12.3087 -12.3087 -11.7771 -11.7771 -10.2649 -10.2649 529 | -9.8148 -9.8148 -9.8148 -9.8148 -8.1478 -8.1478 -8.1478 -8.1478 530 | -7.7661 -7.7661 -7.7660 -7.7660 -6.3043 -6.3043 -3.7861 -3.7861 531 | -0.8120 -0.8120 2.0864 2.0864 3.0564 3.0564 3.0564 3.0564 532 | 533 | k = 1.1733 0.0000 0.0000 ( 14424 PWs) bands (ev): 534 | 535 | -20.3778 -20.3778 -20.3778 -20.3778 -18.9969 -18.9969 -16.2088 -16.2088 536 | -14.1175 -14.1175 -12.4553 -12.4553 -11.5524 -11.5524 -10.0568 -10.0568 537 | -9.8257 -9.8257 -9.8256 -9.8256 -8.1033 -8.1033 -8.1033 -8.1033 538 | -7.9031 -7.9031 -7.9030 -7.9030 -6.5185 -6.5185 -3.5574 -3.5574 539 | -1.0424 -1.0424 2.3770 2.3770 3.1081 3.1081 3.1082 3.1082 540 | 541 | k = 1.2000 0.0000 0.0000 ( 14428 PWs) bands (ev): 542 | 543 | -20.3340 -20.3340 -20.3340 -20.3340 -19.1819 -19.1819 -15.9832 -15.9832 544 | -14.2793 -14.2793 -12.5908 -12.5908 -11.3270 -11.3270 -9.8460 -9.8460 545 | -9.8415 -9.8415 -9.8414 -9.8414 -8.0532 -8.0532 -8.0532 -8.0532 546 | -8.0510 -8.0510 -8.0509 -8.0509 -6.7277 -6.7277 -3.3319 -3.3319 547 | -1.2684 -1.2684 2.6675 2.6675 3.1685 3.1685 3.1685 3.1685 548 | 549 | k = 1.2267 0.0000 0.0000 ( 14422 PWs) bands (ev): 550 | 551 | -20.2841 -20.2841 -20.2841 -20.2841 -19.3613 -19.3613 -15.7608 -15.7608 552 | -14.4374 -14.4374 -12.7144 -12.7144 -11.0961 -11.0961 -9.8655 -9.8655 553 | -9.8654 -9.8654 -9.6329 -9.6329 -8.2096 -8.2096 -8.2095 -8.2095 554 | -7.9939 -7.9939 -7.9939 -7.9939 -6.9306 -6.9306 -3.1106 -3.1106 555 | -1.4853 -1.4853 2.9682 2.9682 3.2373 3.2373 3.2373 3.2373 556 | 557 | k = 1.2533 0.0000 0.0000 ( 14456 PWs) bands (ev): 558 | 559 | -20.2286 -20.2286 -20.2286 -20.2286 -19.5351 -19.5351 -15.5482 -15.5482 560 | -14.5912 -14.5912 -12.8210 -12.8210 -10.8640 -10.8640 -9.9031 -9.9031 561 | -9.9030 -9.9030 -9.4213 -9.4213 -8.3702 -8.3702 -8.3701 -8.3701 562 | -7.9292 -7.9292 -7.9292 -7.9292 -7.1301 -7.1301 -2.8957 -2.8957 563 | -1.6978 -1.6978 3.2675 3.2675 3.3146 3.3146 3.3146 3.3146 564 | 565 | k = 1.2800 0.0000 0.0000 ( 14452 PWs) bands (ev): 566 | 567 | -20.1663 -20.1663 -20.1663 -20.1663 -19.7038 -19.7038 -15.3490 -15.3490 568 | -14.7380 -14.7380 -12.9057 -12.9057 -10.6259 -10.6259 -9.9579 -9.9579 569 | -9.9578 -9.9578 -9.2073 -9.2073 -8.5227 -8.5227 -8.5226 -8.5226 570 | -7.8565 -7.8565 -7.8564 -7.8564 -7.3232 -7.3232 -2.6871 -2.6871 571 | -1.9022 -1.9022 3.4005 3.4005 3.4005 3.4005 3.5687 3.5687 572 | 573 | k = 1.3067 0.0000 0.0000 ( 14428 PWs) bands (ev): 574 | 575 | -20.0978 -20.0978 -20.0977 -20.0977 -19.8658 -19.8658 -15.1685 -15.1685 576 | -14.8796 -14.8796 -12.9615 -12.9615 -10.3869 -10.3869 -10.0354 -10.0354 577 | -10.0352 -10.0352 -8.9938 -8.9938 -8.6611 -8.6611 -8.6610 -8.6610 578 | -7.7768 -7.7768 -7.7768 -7.7768 -7.5109 -7.5109 -2.4844 -2.4844 579 | -2.0993 -2.0993 3.4950 3.4950 3.4950 3.4950 3.8163 3.8163 580 | 581 | k = 1.3333 0.0000 0.0000 ( 14418 PWs) bands (ev): 582 | 583 | -20.0232 -20.0232 -20.0232 -20.0232 -20.0232 -20.0232 -15.0190 -15.0190 584 | -15.0169 -15.0169 -12.9833 -12.9833 -10.1414 -10.1414 -10.1414 -10.1414 585 | -10.1413 -10.1413 -8.7780 -8.7780 -8.7778 -8.7778 -8.7778 -8.7778 586 | -7.6916 -7.6916 -7.6916 -7.6916 -7.6916 -7.6916 -2.2926 -2.2926 587 | -2.2925 -2.2925 3.5979 3.5979 3.5979 3.5979 3.5979 3.5979 588 | 589 | Writing output data file graphene.save/ 590 | 591 | init_run : 3.94s CPU 4.09s WALL ( 1 calls) 592 | electrons : 13.24s CPU 13.66s WALL ( 1 calls) 593 | 594 | Called by init_run: 595 | wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 596 | potinit : 0.04s CPU 0.17s WALL ( 1 calls) 597 | hinit0 : 0.07s CPU 0.07s WALL ( 1 calls) 598 | 599 | Called by electrons: 600 | c_bands : 12.72s CPU 13.11s WALL ( 1 calls) 601 | v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls) 602 | 603 | Called by c_bands: 604 | init_us_2 : 0.00s CPU 0.00s WALL ( 4 calls) 605 | cegterg : 4.74s CPU 4.86s WALL ( 8 calls) 606 | 607 | Called by sum_band: 608 | 609 | Called by *egterg: 610 | h_psi : 3.03s CPU 3.10s WALL ( 152 calls) 611 | g_psi : 0.03s CPU 0.03s WALL ( 140 calls) 612 | cdiaghg : 0.82s CPU 0.85s WALL ( 144 calls) 613 | 614 | Called by h_psi: 615 | h_psi:pot : 3.00s CPU 3.06s WALL ( 152 calls) 616 | h_psi:calbec : 0.22s CPU 0.23s WALL ( 152 calls) 617 | vloc_psi : 2.59s CPU 2.64s WALL ( 152 calls) 618 | add_vuspsi : 0.19s CPU 0.20s WALL ( 152 calls) 619 | 620 | General routines 621 | calbec : 0.22s CPU 0.22s WALL ( 152 calls) 622 | fft : 0.01s CPU 0.02s WALL ( 14 calls) 623 | fftw : 2.29s CPU 2.34s WALL ( 10712 calls) 624 | davcio : 0.00s CPU 0.47s WALL ( 8 calls) 625 | 626 | Parallel routines 627 | fft_scatt_xy : 0.35s CPU 0.35s WALL ( 10726 calls) 628 | fft_scatt_yz : 0.78s CPU 0.80s WALL ( 10726 calls) 629 | 630 | PWSCF : 18.96s CPU 31.92s WALL 631 | 632 | 633 | This run was terminated on: 12:18:53 16Dec2019 634 | 635 | =------------------------------------------------------------------------------= 636 | JOB DONE. 637 | =------------------------------------------------------------------------------= 638 | -------------------------------------------------------------------------------- /test/soi/pw.in: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation = 'scf', 3 | outdir = './', 4 | prefix = 'graphene', 5 | pseudo_dir = './', 6 | restart_mode = 'from_scratch', 7 | / 8 | &SYSTEM 9 | ecutwfc = 45.0, 10 | ibrav = 0, 11 | nat = 8, 12 | ntyp = 1, 13 | lspinorb = .TRUE., 14 | noncolin = .TRUE., 15 | occupations = 'smearing', 16 | smearing = 'mp', 17 | degauss = 0.02 18 | starting_magnetization = 0.0, 19 | / 20 | &ELECTRONS 21 | conv_thr = 1d-08, 22 | / 23 | ATOMIC_SPECIES 24 | C 12.0107 C.upf 25 | ATOMIC_POSITIONS {crystal} 26 | C 0.166667 0.166667 0.000000 27 | C 0.166667 0.666667 0.000000 28 | C 0.666667 0.166667 0.000000 29 | C 0.666667 0.666667 0.000000 30 | C 0.333333 0.333333 0.000000 31 | C 0.333333 0.833333 0.000000 32 | C 0.833333 0.333333 0.000000 33 | C 0.833333 0.833333 0.000000 34 | CELL_PARAMETERS {angstrom} 35 | 4.920000 0.000000 0.000000 36 | 2.460000 4.260845 0.000000 37 | 0.000000 0.000000 20.000000 38 | K_POINTS automatic 39 | 12 12 1 0 0 0 40 | -------------------------------------------------------------------------------- /test/soi/pw.out: -------------------------------------------------------------------------------- 1 | 2 | Program PWSCF v.6.4.1 starts on 15Dec2019 at 15: 4:59 3 | 4 | This program is part of the open-source Quantum ESPRESSO suite 5 | for quantum simulation of materials; please cite 6 | "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 | "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 | URL http://www.quantum-espresso.org", 9 | in publications or presentations arising from this work. More details at 10 | http://www.quantum-espresso.org/quote 11 | 12 | Parallel version (MPI & OpenMP), running on 320 processor cores 13 | Number of MPI processes: 320 14 | Threads/MPI process: 1 15 | 16 | MPI processes distributed on 10 nodes 17 | K-points division: npool = 10 18 | R & G space division: proc/nbgrp/npool/nimage = 32 19 | Reading input from pw.in 20 | 21 | Current dimensions of program PWSCF are: 22 | Max number of different atomic species (ntypx) = 10 23 | Max number of k-points (npk) = 40000 24 | Max angular momentum in pseudopotentials (lmaxx) = 3 25 | 26 | Subspace diagonalization in iterative solution of the eigenvalue problem: 27 | one sub-group per band group will be used 28 | scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) 29 | 30 | Found symmetry operation: I + ( 0.0000 -0.5000 0.0000) 31 | This is a supercell, fractional translations are disabled 32 | Message from routine setup: 33 | DEPRECATED: symmetry with ibrav=0, use correct ibrav instead 34 | 35 | Parallelization info 36 | -------------------- 37 | sticks: dense smooth PW G-vecs: dense smooth PW 38 | Min 33 33 9 3595 3595 553 39 | Max 34 34 10 3614 3614 574 40 | Sum 1069 1069 313 115397 115397 18123 41 | 42 | 43 | 44 | bravais-lattice index = 0 45 | lattice parameter (alat) = 9.2975 a.u. 46 | unit-cell volume = 2829.3550 (a.u.)^3 47 | number of atoms/cell = 8 48 | number of atomic types = 1 49 | number of electrons = 32.00 50 | number of Kohn-Sham states= 40 51 | kinetic-energy cutoff = 45.0000 Ry 52 | charge density cutoff = 180.0000 Ry 53 | convergence threshold = 1.0E-08 54 | mixing beta = 0.7000 55 | number of iterations used = 8 plain mixing 56 | Exchange-correlation = PBE ( 1 4 3 4 0 0) 57 | Non magnetic calculation with spin-orbit 58 | 59 | 60 | celldm(1)= 9.297453 celldm(2)= 0.000000 celldm(3)= 0.000000 61 | celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 62 | 63 | crystal axes: (cart. coord. in units of alat) 64 | a(1) = ( 1.000000 0.000000 0.000000 ) 65 | a(2) = ( 0.500000 0.866025 0.000000 ) 66 | a(3) = ( 0.000000 0.000000 4.065041 ) 67 | 68 | reciprocal axes: (cart. coord. in units 2 pi/alat) 69 | b(1) = ( 1.000000 -0.577350 0.000000 ) 70 | b(2) = ( 0.000000 1.154701 0.000000 ) 71 | b(3) = ( 0.000000 0.000000 0.246000 ) 72 | 73 | 74 | PseudoPot. # 1 for C read from file: 75 | ./C.upf 76 | MD5 check sum: d80ec9912146af6c4c1760317d1f95e9 77 | Pseudo is Norm-conserving + core correction, Zval = 4.0 78 | Generated using ONCVPSP code by D. R. Hamann 79 | Using radial grid of 1248 points, 6 beta functions with: 80 | l(1) = 0 81 | l(2) = 0 82 | l(3) = 1 83 | l(4) = 1 84 | l(5) = 1 85 | l(6) = 1 86 | 87 | atomic species valence mass pseudopotential 88 | C 4.00 12.01070 C ( 1.00) 89 | 90 | 24 Sym. Ops., with inversion, found 91 | 92 | 93 | 94 | Cartesian axes 95 | 96 | site n. atom positions (alat units) 97 | 1 C tau( 1) = ( 0.2500005 0.1443379 0.0000000 ) 98 | 2 C tau( 2) = ( 0.5000005 0.5773506 0.0000000 ) 99 | 3 C tau( 3) = ( 0.7500005 0.1443379 0.0000000 ) 100 | 4 C tau( 4) = ( 1.0000005 0.5773506 0.0000000 ) 101 | 5 C tau( 5) = ( 0.4999995 0.2886748 0.0000000 ) 102 | 6 C tau( 6) = ( 0.7499995 0.7216876 0.0000000 ) 103 | 7 C tau( 7) = ( 0.9999995 0.2886748 0.0000000 ) 104 | 8 C tau( 8) = ( 1.2499995 0.7216876 0.0000000 ) 105 | 106 | number of k points= 19 Methfessel-Paxton smearing, width (Ry)= 0.0200 107 | cart. coord. in units 2pi/alat 108 | k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 109 | k( 2) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0416667 110 | k( 3) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0416667 111 | k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0416667 112 | k( 5) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0416667 113 | k( 6) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0416667 114 | k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 115 | k( 8) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0416667 116 | k( 9) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0833333 117 | k( 10) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0833333 118 | k( 11) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0833333 119 | k( 12) = ( 0.0833333 -0.6254628 0.0000000), wk = 0.0833333 120 | k( 13) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0416667 121 | k( 14) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0833333 122 | k( 15) = ( 0.1666667 -0.6735753 0.0000000), wk = 0.0833333 123 | k( 16) = ( 0.1666667 -0.5773503 0.0000000), wk = 0.0416667 124 | k( 17) = ( 0.2500000 -0.7216878 0.0000000), wk = 0.0416667 125 | k( 18) = ( 0.2500000 -0.6254628 0.0000000), wk = 0.0833333 126 | k( 19) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0138889 127 | 128 | Dense grid: 115397 G-vectors FFT dimensions: ( 40, 40, 162) 129 | 130 | Estimated max dynamical RAM per process > 14.52 MB 131 | 132 | Estimated total dynamical RAM > 4.54 GB 133 | 134 | Initial potential from superposition of free atoms 135 | 136 | starting charge 31.99964, renormalised to 32.00000 137 | 138 | negative rho (up, down): 1.096E-03 0.000E+00 139 | Starting wfcs are 64 randomized atomic wfcs 140 | 141 | total cpu time spent up to now is 5.1 secs 142 | 143 | Self-consistent Calculation 144 | 145 | iteration # 1 ecut= 45.00 Ry beta= 0.70 146 | Davidson diagonalization with overlap 147 | ethr = 1.00E-02, avg # of iterations = 2.2 148 | 149 | negative rho (up, down): 2.161E-04 0.000E+00 150 | 151 | total cpu time spent up to now is 8.0 secs 152 | 153 | total energy = -96.05624306 Ry 154 | Harris-Foulkes estimate = -96.50468146 Ry 155 | estimated scf accuracy < 0.76187243 Ry 156 | 157 | iteration # 2 ecut= 45.00 Ry beta= 0.70 158 | Davidson diagonalization with overlap 159 | ethr = 2.38E-03, avg # of iterations = 3.2 160 | 161 | negative rho (up, down): 4.049E-05 0.000E+00 162 | 163 | total cpu time spent up to now is 8.8 secs 164 | 165 | total energy = -96.18236668 Ry 166 | Harris-Foulkes estimate = -96.18291876 Ry 167 | estimated scf accuracy < 0.00981002 Ry 168 | 169 | iteration # 3 ecut= 45.00 Ry beta= 0.70 170 | Davidson diagonalization with overlap 171 | ethr = 3.07E-05, avg # of iterations = 10.6 172 | 173 | total cpu time spent up to now is 9.6 secs 174 | 175 | total energy = -96.18453380 Ry 176 | Harris-Foulkes estimate = -96.18446662 Ry 177 | estimated scf accuracy < 0.00070500 Ry 178 | 179 | iteration # 4 ecut= 45.00 Ry beta= 0.70 180 | Davidson diagonalization with overlap 181 | ethr = 2.20E-06, avg # of iterations = 5.6 182 | 183 | total cpu time spent up to now is 10.2 secs 184 | 185 | total energy = -96.18459752 Ry 186 | Harris-Foulkes estimate = -96.18459599 Ry 187 | estimated scf accuracy < 0.00000168 Ry 188 | 189 | iteration # 5 ecut= 45.00 Ry beta= 0.70 190 | Davidson diagonalization with overlap 191 | ethr = 5.25E-09, avg # of iterations = 4.0 192 | 193 | total cpu time spent up to now is 10.7 secs 194 | 195 | total energy = -96.18460299 Ry 196 | Harris-Foulkes estimate = -96.18460302 Ry 197 | estimated scf accuracy < 0.00000021 Ry 198 | 199 | iteration # 6 ecut= 45.00 Ry beta= 0.70 200 | Davidson diagonalization with overlap 201 | ethr = 6.56E-10, avg # of iterations = 2.0 202 | 203 | total cpu time spent up to now is 11.1 secs 204 | 205 | total energy = -96.18460304 Ry 206 | Harris-Foulkes estimate = -96.18460306 Ry 207 | estimated scf accuracy < 0.00000004 Ry 208 | 209 | iteration # 7 ecut= 45.00 Ry beta= 0.70 210 | Davidson diagonalization with overlap 211 | ethr = 1.32E-10, avg # of iterations = 2.0 212 | 213 | total cpu time spent up to now is 11.4 secs 214 | 215 | End of self-consistent calculation 216 | 217 | k = 0.0000 0.0000 0.0000 ( 14337 PWs) bands (ev): 218 | 219 | -21.9851 -21.9851 -16.7064 -16.7064 -16.7064 -16.7064 -16.7063 -16.7063 220 | -15.6713 -15.6713 -15.6712 -15.6712 -15.6712 -15.6712 -10.0008 -10.0008 221 | -8.7753 -8.7753 -8.7753 -8.7753 -8.7752 -8.7752 -5.3227 -5.3227 222 | -5.3140 -5.3140 -4.6841 -4.6841 -4.6841 -4.6841 -4.6840 -4.6840 223 | -0.6029 -0.6029 -0.6028 -0.6028 -0.6028 -0.6028 0.9115 0.9115 224 | 225 | k = 0.0000 0.0962 0.0000 ( 14343 PWs) bands (ev): 226 | 227 | -21.9450 -21.9450 -17.2168 -17.2168 -16.8473 -16.8473 -16.8472 -16.8472 228 | -15.4605 -15.4605 -15.4604 -15.4604 -15.0989 -15.0989 -9.9552 -9.9552 229 | -8.9026 -8.9026 -8.9025 -8.9025 -8.7330 -8.7330 -5.4964 -5.4964 230 | -5.4140 -5.4140 -4.9392 -4.9392 -4.7134 -4.7134 -4.7133 -4.7133 231 | -0.5260 -0.5260 -0.5259 -0.5259 -0.2817 -0.2817 0.9675 0.9675 232 | 233 | k = 0.0000 0.1925 0.0000 ( 14383 PWs) bands (ev): 234 | 235 | -21.8211 -21.8211 -17.9784 -17.9784 -17.1073 -17.1073 -17.1072 -17.1072 236 | -14.9995 -14.9995 -14.9994 -14.9994 -14.1514 -14.1514 -9.8065 -9.8065 237 | -9.2717 -9.2717 -9.2716 -9.2716 -8.6065 -8.6065 -5.9967 -5.9967 238 | -5.6701 -5.6701 -5.5396 -5.5396 -4.7934 -4.7934 -4.7934 -4.7934 239 | -0.3207 -0.3207 -0.3206 -0.3206 0.5113 0.5113 1.1355 1.1355 240 | 241 | k = 0.0000 0.2887 0.0000 ( 14415 PWs) bands (ev): 242 | 243 | -21.6154 -21.6154 -18.7125 -18.7125 -17.3464 -17.3464 -17.3464 -17.3464 244 | -14.4322 -14.4322 -14.4321 -14.4321 -13.1147 -13.1147 -9.8066 -9.8066 245 | -9.8065 -9.8065 -9.5606 -9.5606 -8.4076 -8.4076 -6.7498 -6.7498 246 | -6.2561 -6.2561 -6.0472 -6.0472 -4.8926 -4.8926 -4.8925 -4.8925 247 | -0.0359 -0.0359 -0.0358 -0.0358 1.4156 1.4156 1.5385 1.5385 248 | 249 | k = 0.0000 0.3849 0.0000 ( 14449 PWs) bands (ev): 250 | 251 | -21.3273 -21.3273 -19.3842 -19.3842 -17.5274 -17.5274 -17.5274 -17.5274 252 | -13.8195 -13.8195 -13.8195 -13.8195 -12.0302 -12.0302 -10.4374 -10.4374 253 | -10.4374 -10.4374 -9.2179 -9.2179 -8.1307 -8.1307 -7.6726 -7.6726 254 | -6.9764 -6.9764 -6.4844 -6.4844 -4.9834 -4.9834 -4.9833 -4.9833 255 | 0.2548 0.2548 0.2549 0.2549 1.8076 1.8076 2.5946 2.5947 256 | 257 | k = 0.0000 0.4811 0.0000 ( 14426 PWs) bands (ev): 258 | 259 | -20.9581 -20.9581 -19.9830 -19.9830 -17.6380 -17.6380 -17.6380 -17.6380 260 | -13.2367 -13.2367 -13.2366 -13.2366 -11.0445 -11.0445 -11.0444 -11.0444 261 | -10.9190 -10.9190 -8.7819 -8.7819 -8.7061 -8.7061 -7.7828 -7.7828 262 | -7.6510 -7.6510 -6.9396 -6.9396 -5.0450 -5.0450 -5.0450 -5.0450 263 | 0.4761 0.4761 0.4761 0.4761 2.3112 2.3112 3.1023 3.1023 264 | 265 | k = 0.0000-0.5774 0.0000 ( 14460 PWs) bands (ev): 266 | 267 | -20.5094 -20.5094 -20.5093 -20.5093 -17.6767 -17.6767 -17.6767 -17.6767 268 | -12.9353 -12.9353 -12.9353 -12.9353 -11.3594 -11.3594 -11.3594 -11.3594 269 | -9.8014 -9.8014 -9.8013 -9.8013 -8.2564 -8.2564 -8.2564 -8.2564 270 | -7.3831 -7.3831 -7.3831 -7.3831 -5.0671 -5.0671 -5.0671 -5.0671 271 | 0.5577 0.5577 0.5577 0.5577 2.9257 2.9257 2.9257 2.9257 272 | 273 | k = 0.0833 0.1443 0.0000 ( 14396 PWs) bands (ev): 274 | 275 | -21.8624 -21.8624 -17.5693 -17.5693 -17.5693 -17.5693 -16.5994 -16.5994 276 | -15.5655 -15.5655 -14.6179 -14.6179 -14.6178 -14.6178 -9.8568 -9.8568 277 | -9.3148 -9.3148 -8.8224 -8.8224 -8.8223 -8.8223 -5.8243 -5.8243 278 | -5.5953 -5.5953 -5.1786 -5.1786 -5.1786 -5.1786 -4.5329 -4.5329 279 | -0.6402 -0.6402 0.0615 0.0615 0.0617 0.0617 1.0795 1.0795 280 | 281 | k = 0.0833 0.2406 0.0000 ( 14417 PWs) bands (ev): 282 | 283 | -21.6976 -21.6976 -18.3239 -18.3239 -17.8676 -17.8676 -16.6327 -16.6327 284 | -15.2596 -15.2596 -14.0618 -14.0618 -13.6199 -13.6199 -9.8953 -9.8953 285 | -9.6595 -9.6595 -9.1454 -9.1454 -8.6565 -8.6565 -6.4291 -6.4291 286 | -5.9340 -5.9340 -5.8582 -5.8582 -5.3999 -5.3999 -4.4159 -4.4159 287 | -0.6216 -0.6216 0.4633 0.4633 0.9938 0.9938 1.3036 1.3036 288 | 289 | k = 0.0833 0.3368 0.0000 ( 14413 PWs) bands (ev): 290 | 291 | -21.4506 -21.4506 -19.0277 -19.0277 -18.0949 -18.0949 -16.7785 -16.7785 292 | -14.7203 -14.7203 -13.4594 -13.4594 -12.5603 -12.5603 -10.5779 -10.5779 293 | -9.6347 -9.6347 -9.3646 -9.3646 -8.4144 -8.4144 -7.2418 -7.2418 294 | -6.5851 -6.5851 -6.3622 -6.3622 -5.5800 -5.5800 -4.3583 -4.3583 295 | -0.5040 -0.5040 0.8640 0.8640 1.6397 1.6397 2.0819 2.0819 296 | 297 | k = 0.0833 0.4330 0.0000 ( 14431 PWs) bands (ev): 298 | 299 | -21.1224 -21.1224 -19.6629 -19.6629 -18.2492 -18.2492 -16.9037 -16.9037 300 | -14.1172 -14.1172 -12.8567 -12.8567 -11.4637 -11.4637 -11.2740 -11.2740 301 | -10.1983 -10.1983 -8.9760 -8.9760 -8.2071 -8.2071 -8.0979 -8.0979 302 | -7.2851 -7.2851 -6.8300 -6.8300 -5.7083 -5.7083 -4.3385 -4.3385 303 | -0.3553 -0.3553 1.1941 1.1941 2.0876 2.0876 2.8771 2.8772 304 | 305 | k = 0.0833-0.6255 0.0000 ( 14435 PWs) bands (ev): 306 | 307 | -20.7133 -20.7133 -20.2249 -20.2249 -18.3253 -18.3253 -16.9721 -16.9721 308 | -13.6179 -13.6179 -12.3757 -12.3757 -11.8264 -11.8264 -10.6670 -10.6670 309 | -10.3557 -10.3557 -9.2596 -9.2596 -8.4953 -8.4953 -7.9280 -7.9280 310 | -7.7199 -7.7199 -7.2893 -7.2893 -5.7736 -5.7736 -4.3382 -4.3382 311 | -0.2565 -0.2565 1.3854 1.3854 2.6468 2.6468 3.3167 3.4385 312 | 313 | k = 0.1667 0.2887 0.0000 ( 14424 PWs) bands (ev): 314 | 315 | -21.4912 -21.4912 -18.5962 -18.5962 -18.5962 -18.5962 -16.2821 -16.2821 316 | -15.2702 -15.2702 -13.0401 -13.0401 -13.0400 -13.0400 -10.6236 -10.6236 317 | -9.4126 -9.4126 -8.9385 -8.9385 -8.9384 -8.9384 -7.0559 -7.0559 318 | -6.3662 -6.3662 -6.1163 -6.1163 -6.1163 -6.1163 -4.0809 -4.0809 319 | -0.8286 -0.8286 1.4730 1.4730 1.4731 1.4731 1.5838 1.5839 320 | 321 | k = 0.1667 0.3849 0.0000 ( 14446 PWs) bands (ev): 322 | 323 | -21.2046 -21.2046 -19.2647 -19.2647 -18.7923 -18.7923 -16.2070 -16.2070 324 | -14.8968 -14.8968 -12.4402 -12.4402 -11.9750 -11.9750 -11.3833 -11.3833 325 | -9.3755 -9.3755 -9.0732 -9.0732 -8.6525 -8.6525 -7.8571 -7.8571 326 | -6.8770 -6.8770 -6.8371 -6.8371 -6.3086 -6.3086 -3.8227 -3.8227 327 | -0.9383 -0.9383 1.8950 1.8950 1.9759 1.9759 2.5767 2.5767 328 | 329 | k = 0.1667-0.6736 0.0000 ( 14423 PWs) bands (ev): 330 | 331 | -20.8356 -20.8356 -19.8626 -19.8626 -18.9107 -18.9107 -16.2450 -16.2450 332 | -14.3710 -14.3710 -12.0733 -12.0733 -11.8864 -11.8864 -10.8930 -10.8930 333 | -9.8538 -9.8538 -8.7937 -8.7937 -8.6372 -8.6372 -8.2918 -8.2918 334 | -7.5094 -7.5094 -7.3880 -7.3880 -6.4261 -6.4261 -3.6656 -3.6656 335 | -0.9783 -0.9783 2.1933 2.1933 2.4797 2.4797 3.2722 3.2723 336 | 337 | k = 0.1667-0.5774 0.0000 ( 14416 PWs) bands (ev): 338 | 339 | -20.3874 -20.3874 -20.3874 -20.3874 -18.9492 -18.9492 -16.2648 -16.2648 340 | -14.0752 -14.0752 -12.4189 -12.4189 -11.6086 -11.6086 -10.1087 -10.1087 341 | -9.8215 -9.8215 -9.8215 -9.8215 -8.1150 -8.1150 -8.1150 -8.1150 342 | -7.8664 -7.8664 -7.8664 -7.8664 -6.4654 -6.4654 -3.6139 -3.6139 343 | -0.9851 -0.9851 2.3043 2.3043 3.0945 3.0945 3.0945 3.0945 344 | 345 | k = 0.2500-0.7217 0.0000 ( 14432 PWs) bands (ev): 346 | 347 | -20.8767 -20.8767 -19.4223 -19.4223 -19.4223 -19.4223 -15.7554 -15.7554 348 | -14.8774 -14.8774 -12.1516 -12.1516 -11.4022 -11.4022 -11.4021 -11.4021 349 | -9.0275 -9.0275 -9.0273 -9.0273 -8.6858 -8.6858 -8.5819 -8.5819 350 | -7.4843 -7.4843 -7.0075 -7.0075 -7.0075 -7.0075 -3.3312 -3.3312 351 | -1.3369 -1.3369 2.4239 2.4239 2.9761 2.9761 2.9761 2.9761 352 | 353 | k = 0.2500-0.6255 0.0000 ( 14463 PWs) bands (ev): 354 | 355 | -20.4688 -20.4688 -19.9836 -19.9836 -19.5036 -19.5036 -15.5873 -15.5873 356 | -14.6316 -14.6316 -12.7161 -12.7161 -10.9648 -10.9648 -10.3881 -10.3881 357 | -9.4302 -9.4302 -9.3838 -9.3838 -8.5992 -8.5992 -8.2077 -8.2077 358 | -8.0799 -8.0799 -7.6476 -7.6476 -7.0944 -7.0944 -2.9776 -2.9776 359 | -1.6237 -1.6237 2.9833 2.9833 3.1990 3.1990 3.6533 3.7782 360 | 361 | k = 0.3333-0.5774 0.0000 ( 14418 PWs) bands (ev): 362 | 363 | -20.0229 -20.0229 -20.0229 -20.0229 -20.0229 -20.0229 -15.0186 -15.0186 364 | -15.0166 -15.0166 -12.9829 -12.9829 -10.1411 -10.1411 -10.1411 -10.1411 365 | -10.1409 -10.1409 -8.7776 -8.7776 -8.7775 -8.7775 -8.7775 -8.7775 366 | -7.6913 -7.6913 -7.6913 -7.6913 -7.6913 -7.6913 -2.2923 -2.2923 367 | -2.2922 -2.2922 4.1732 4.1732 4.1732 4.1732 4.1733 4.1733 368 | 369 | the Fermi energy is -2.2919 ev 370 | 371 | ! total energy = -96.18460304 Ry 372 | Harris-Foulkes estimate = -96.18460304 Ry 373 | estimated scf accuracy < 2.0E-09 Ry 374 | 375 | The total energy is the sum of the following terms: 376 | 377 | one-electron contribution = -900.03024634 Ry 378 | hartree contribution = 455.23975731 Ry 379 | xc contribution = -34.29151362 Ry 380 | ewald contribution = 382.89753418 Ry 381 | smearing contrib. (-TS) = -0.00013457 Ry 382 | 383 | convergence has been achieved in 7 iterations 384 | 385 | Writing output data file graphene.save/ 386 | 387 | init_run : 4.25s CPU 4.29s WALL ( 1 calls) 388 | electrons : 6.23s CPU 6.33s WALL ( 1 calls) 389 | 390 | Called by init_run: 391 | wfcinit : 0.12s CPU 0.14s WALL ( 1 calls) 392 | potinit : 0.02s CPU 0.03s WALL ( 1 calls) 393 | hinit0 : 0.04s CPU 0.04s WALL ( 1 calls) 394 | 395 | Called by electrons: 396 | c_bands : 2.78s CPU 2.82s WALL ( 7 calls) 397 | sum_band : 0.67s CPU 0.67s WALL ( 7 calls) 398 | v_of_rho : 2.27s CPU 2.27s WALL ( 8 calls) 399 | mix_rho : 0.04s CPU 0.04s WALL ( 7 calls) 400 | 401 | Called by c_bands: 402 | init_us_2 : 0.01s CPU 0.01s WALL ( 30 calls) 403 | cegterg : 1.78s CPU 1.82s WALL ( 14 calls) 404 | 405 | Called by sum_band: 406 | 407 | Called by *egterg: 408 | h_psi : 1.25s CPU 1.30s WALL ( 67 calls) 409 | g_psi : 0.01s CPU 0.01s WALL ( 51 calls) 410 | cdiaghg : 0.40s CPU 0.40s WALL ( 65 calls) 411 | 412 | Called by h_psi: 413 | h_psi:pot : 1.25s CPU 1.29s WALL ( 67 calls) 414 | h_psi:calbec : 0.06s CPU 0.07s WALL ( 67 calls) 415 | vloc_psi : 1.12s CPU 1.15s WALL ( 67 calls) 416 | add_vuspsi : 0.06s CPU 0.06s WALL ( 67 calls) 417 | 418 | General routines 419 | calbec : 0.06s CPU 0.07s WALL ( 67 calls) 420 | fft : 0.03s CPU 0.04s WALL ( 101 calls) 421 | ffts : 0.01s CPU 0.01s WALL ( 28 calls) 422 | fftw : 1.21s CPU 1.24s WALL ( 7868 calls) 423 | 424 | Parallel routines 425 | fft_scatt_xy : 0.13s CPU 0.13s WALL ( 7997 calls) 426 | fft_scatt_yz : 0.65s CPU 0.67s WALL ( 7997 calls) 427 | 428 | PWSCF : 11.54s CPU 16.55s WALL 429 | 430 | 431 | This run was terminated on: 15: 5:15 15Dec2019 432 | 433 | =------------------------------------------------------------------------------= 434 | JOB DONE. 435 | =------------------------------------------------------------------------------= 436 | -------------------------------------------------------------------------------- /test/soi/qjob: -------------------------------------------------------------------------------- 1 | #!/bin/sh 2 | #PBS -l nodes=8:G4 3 | #PBS -l walltime=200:00:00 4 | #PBS -N test 5 | ### queue list: defaultq 6 | #PBS -q defaultq 7 | ### Declare job non-rerunable 8 | #PBS -r n 9 | ### Output files 10 | #PBS -o ./ 11 | #PBS -e ./ 12 | #PBS -S /bin/bash 13 | 14 | cd $PBS_O_WORKDIR 15 | NEW_NODEFILE=`mktemp` 16 | gen.nodefile $PBS_NODEFILE $NEW_NODEFILE 17 | NP=`/usr/bin/wc -l $NEW_NODEFILE | awk '{print $1}'` 18 | 19 | MPIRUN="$I_MPI_ROOT/intel64/bin/mpirun -machinefile $NEW_NODEFILE -np $NP " 20 | # $MPIRUN /lily/ywchoe/codes/qe/6.4.1/bin/pw.x -nk 10 -i pw.in >& pw.out 21 | $MPIRUN /lily/ywchoe/codes/qe/6.4.1/bin/pw.x -nk 16 -i pw.bands.in >& pw.bands.out 22 | $MPIRUN ../../unfold.x -i unfold.in >& unfold.out 23 | 24 | exit 0 25 | -------------------------------------------------------------------------------- /test/soi/unfold.in: -------------------------------------------------------------------------------- 1 | &inputpp 2 | outdir = './' 3 | prefix = 'graphene' 4 | first_k = 0 5 | last_k = 0 6 | first_band = 1 7 | last_band = 40 8 | SC(1,:) = 2, 0, 0 9 | SC(2,:) = 0, 2, 0 10 | SC(3,:) = 0, 0, 1 11 | / 12 | -------------------------------------------------------------------------------- /test/soi/unfold.out: -------------------------------------------------------------------------------- 1 | 2 | Program UNFOLD v.6.4.1 starts on 16Dec2019 at 12:21: 2 3 | 4 | This program is part of the open-source Quantum ESPRESSO suite 5 | for quantum simulation of materials; please cite 6 | "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 | "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 | URL http://www.quantum-espresso.org", 9 | in publications or presentations arising from this work. More details at 10 | http://www.quantum-espresso.org/quote 11 | 12 | Parallel version (MPI & OpenMP), running on 256 processor cores 13 | Number of MPI processes: 256 14 | Threads/MPI process: 1 15 | 16 | MPI processes distributed on 8 nodes 17 | R & G space division: proc/nbgrp/npool/nimage = 256 18 | 19 | Reading data from directory: 20 | ./graphene.save/ 21 | 22 | IMPORTANT: XC functional enforced from input : 23 | Exchange-correlation = PBE ( 1 4 3 4 0 0) 24 | Any further DFT definition will be discarded 25 | Please, verify this is what you really want 26 | 27 | 28 | Parallelization info 29 | -------------------- 30 | sticks: dense smooth PW G-vecs: dense smooth PW 31 | Min 4 4 1 438 438 67 32 | Max 5 5 2 471 471 94 33 | Sum 1069 1069 349 115397 115397 21055 34 | 35 | Supercell lattice vectors (Ang.) 36 | t1 = 4.92000000 0.00000000 0.00000000 37 | t2 = 2.46000000 4.26084500 0.00000000 38 | t3 = 0.00000000 0.00000000 20.00000000 39 | 40 | Unitcell lattice vectors (Ang.) 41 | a1 = 2.46000000 0.00000000 0.00000000 42 | a2 = 1.23000000 2.13042250 0.00000000 43 | a3 = 0.00000000 0.00000000 20.00000000 44 | 45 | Supercell Matrix S, [t1 t2 t3]^T = S*[a1 a2 a3]^T 46 | 2. 0. 0. 47 | 0. 2. 0. 48 | 0. 0. 1. 49 | 50 | first_k, last_k = 1 51 51 | first_band, last_band = 1 40 52 | 53 | noncolin = T 54 | npol = 2 55 | Calculating wnk ... 56 | k-point # 1 57 | k-point # 2 58 | k-point # 3 59 | k-point # 4 60 | k-point # 5 61 | k-point # 6 62 | k-point # 7 63 | k-point # 8 64 | k-point # 9 65 | k-point # 10 66 | k-point # 11 67 | k-point # 12 68 | k-point # 13 69 | k-point # 14 70 | k-point # 15 71 | k-point # 16 72 | k-point # 17 73 | k-point # 18 74 | k-point # 19 75 | k-point # 20 76 | k-point # 21 77 | k-point # 22 78 | k-point # 23 79 | k-point # 24 80 | k-point # 25 81 | k-point # 26 82 | k-point # 27 83 | k-point # 28 84 | k-point # 29 85 | k-point # 30 86 | k-point # 31 87 | k-point # 32 88 | k-point # 33 89 | k-point # 34 90 | k-point # 35 91 | k-point # 36 92 | k-point # 37 93 | k-point # 38 94 | k-point # 39 95 | k-point # 40 96 | k-point # 41 97 | k-point # 42 98 | k-point # 43 99 | k-point # 44 100 | k-point # 45 101 | k-point # 46 102 | k-point # 47 103 | k-point # 48 104 | k-point # 49 105 | k-point # 50 106 | k-point # 51 107 | Writing wnk.dat ... 108 | 109 | UNFOLD : 31.17s CPU 47.11s WALL 110 | 111 | 112 | This run was terminated on: 12:21:49 16Dec2019 113 | 114 | =------------------------------------------------------------------------------= 115 | JOB DONE. 116 | =------------------------------------------------------------------------------= 117 | -------------------------------------------------------------------------------- /test/soi/unfold.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/yw-choi/qe_unfolding/cf0e395ad8a3d35ce6447fefdc8e2866678b132b/test/soi/unfold.png -------------------------------------------------------------------------------- /test/soi/wnk.dat: -------------------------------------------------------------------------------- 1 | # nbnd, nk = 40 51 2 | 0.202354322431 0.202354701029 0.202355980034 0.202358074319 0.202361341636 0.202365138149 0.202369678650 0.202375316534 0.202381739410 0.202389334223 0.202397614892 0.202406948250 0.202416963360 0.202428767485 0.202441206344 0.202454429948 0.202469185797 0.202484806882 0.202501429414 0.202519217775 0.202538136407 0.202558340461 0.202580109012 0.202602912460 0.202627538907 0.100788828153 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 3 | 0.202354320239 0.202354703747 0.202355977459 0.202358064122 0.202361341537 0.202365140925 0.202369678194 0.202375313263 0.202381732592 0.202389331943 0.202397614123 0.202406941758 0.202416963244 0.202428769004 0.202441205622 0.202454428941 0.202469186997 0.202484807540 0.202501430008 0.202519218904 0.202538136610 0.202558340519 0.202580109153 0.202602912440 0.202627538950 0.100788828084 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 4 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.039205242472 0.000000000111 0.000000000028 0.000000000012 0.000000000007 0.000000000004 0.000000000003 0.000000000002 0.000000000002 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 5 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.039205242664 0.000000000111 0.000000000028 0.000000000012 0.000000000007 0.000000000005 0.000000000003 0.000000000002 0.000000000002 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 6 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000002 0.000000000002 0.000000000003 0.000000000004 0.000000000007 0.000000000012 0.000000000028 0.000000000110 0.062659143582 0.202680439004 0.202709303149 0.202739410182 0.202771386389 0.202805617004 0.202840062708 0.202876060698 0.202914017416 0.202954365250 0.202995175454 0.203036698484 0.203079848622 0.000000000018 0.000000000002 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 7 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000002 0.000000000002 0.000000000003 0.000000000004 0.000000000007 0.000000000012 0.000000000028 0.000000000110 0.062659143697 0.202680439197 0.202709303695 0.202739411030 0.202771387508 0.202805614823 0.202840059279 0.202876057879 0.202914018620 0.202954362733 0.202995182286 0.203036697164 0.203079847493 0.000000000018 0.000000000002 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 8 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000018 0.203125470598 0.203171329702 0.203216953593 0.203263110802 0.203308949487 0.203352536184 0.203394530784 0.203434564755 0.203469511761 0.203501033670 0.203530275400 0.203557355787 0.203587569398 9 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000018 0.203125480728 0.203171327764 0.203216953005 0.203263110800 0.203308951156 0.203352535703 0.203394531076 0.203434564996 0.203469510641 0.203501033120 0.203530275827 0.203557355622 0.203587569572 10 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000006 0.204406659467 0.204323849712 0.204243733142 0.204167582197 0.204090905091 0.204018026209 0.203948912298 0.203880382407 0.203815930988 0.203754264683 0.203693200368 0.203634287730 0.203587079634 11 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000006 0.204406662580 0.204323846918 0.204243733228 0.204167583211 0.204090903517 0.204018026602 0.203948911391 0.203880382746 0.203815930720 0.203754264961 0.203693201700 0.203634287641 0.203587080886 12 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.204765003501 0.204667745970 0.204577775829 0.204490881498 0.000000000006 0.000000000001 0.000000000000 0.000000000000 0.205869409571 0.205834427836 0.205806941043 0.205787584270 0.205780844031 0.205783639687 0.205796309814 0.205814805066 0.205837869077 13 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.204765003400 0.204667745045 0.204577776309 0.204490882091 0.000000000006 0.000000000001 0.000000000000 0.000000000000 0.205869407020 0.205834428516 0.205806939879 0.205787584700 0.205780844438 0.205783639718 0.205796309213 0.205814804928 0.205837869404 14 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000005 0.000000000023 0.103160386237 0.205621819807 0.205498837162 0.205386336074 0.205274852991 0.205167045654 0.205058685835 0.204957077240 0.204859572572 0.000000000001 0.000000000002 0.000000000005 0.000000000043 0.206064140336 0.206007576514 0.205955758648 0.205910294885 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 15 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000005 0.000000000023 0.103160387358 0.205621819995 0.205498838541 0.205386336032 0.205274851711 0.205167045512 0.205058685581 0.204957076880 0.204859572659 0.000000000001 0.000000000002 0.000000000005 0.000000000043 0.206064140447 0.206007576325 0.205955758581 0.205910295128 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 16 | 0.203313797012 0.203326489596 0.203366199972 0.203396652489 0.203454599034 0.203504487924 0.203565367069 0.203638873834 0.203727734300 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000005 0.000000000021 0.102416395495 0.000000000028 0.000000000008 0.000000000004 0.000000000002 0.206640973233 0.206559162805 0.206479602782 0.206403304959 0.206329489762 0.206259333403 0.206191720768 0.206127057199 0.000000000043 0.000000000005 0.000000000002 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 17 | 0.203313783823 0.203326491671 0.203366189467 0.203396625675 0.203454592123 0.203504482007 0.203565374943 0.203638863285 0.203727740542 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000005 0.000000000021 0.102416397482 0.000000000028 0.000000000008 0.000000000004 0.000000000002 0.206640972559 0.206559162921 0.206479603654 0.206403304291 0.206329490584 0.206259333916 0.206191720971 0.206127056513 0.000000000043 0.000000000005 0.000000000002 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 18 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.203824855250 0.203921426182 0.204037410531 0.204161788238 0.204314951855 0.204467312912 0.204638408303 0.204829767132 0.000000000001 0.000000000001 0.000000000003 0.000000000021 0.206250696153 0.206116978142 0.205989160287 0.205862888093 0.000162256556 0.000000000025 0.000000000007 0.000000000003 0.000000000002 0.000000000358 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 19 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.203824856186 0.203921427774 0.204037408268 0.204161787069 0.204314953912 0.204467318017 0.204638404531 0.204829763483 0.000000000001 0.000000000001 0.000000000003 0.000000000021 0.206250696658 0.206116977979 0.205989160552 0.205862888257 0.000162256579 0.000000000025 0.000000000007 0.000000000003 0.000000000002 0.000000000358 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 20 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000003 0.000000000020 0.000000000014 0.000000000001 0.000000000000 0.000000000001 0.000005830045 0.206983341771 0.206894179424 0.206808752247 0.206720907066 0.000000000428 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 21 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000003 0.000000000020 0.000000000014 0.000000000001 0.000000000000 0.000000000001 0.000005830044 0.206983341479 0.206894179842 0.206808753742 0.206720906790 0.000000000428 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 22 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.205033997809 0.205244484216 0.205483389405 0.206387541850 0.000000000014 0.000000000001 0.000000000001 0.000000000001 0.101361409782 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 23 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.205034002339 0.205244474388 0.205483405643 0.206387541956 0.000000000014 0.000000000001 0.000000000001 0.000000000001 0.101361406967 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 24 | 0.208700510799 0.208720492635 0.208689892377 0.208633154789 0.208555548796 0.208461754870 0.208360299957 0.208241396027 0.208112384625 0.207981987515 0.207841574951 0.207700311058 0.207546340373 0.207399827625 0.207250148618 0.207103368924 0.206956002790 0.206806948910 0.206664035466 0.206506499895 0.205699900436 0.205956079785 0.206230863352 0.207254001709 0.207162761482 0.105703375779 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 25 | 0.208700511709 0.208720491415 0.208689891680 0.208633156736 0.208555550192 0.208461755706 0.208360299741 0.208241395242 0.208112384270 0.207981988384 0.207841575288 0.207700311468 0.207546342468 0.207399823236 0.207250150312 0.207103369477 0.206956001593 0.206806946388 0.206664036786 0.206506497859 0.205699901824 0.205956084428 0.206230864034 0.207254001728 0.207162761590 0.105703376635 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 26 | 0.208657883161 0.208634521546 0.208620506133 0.208605508996 0.208583090289 0.208553221815 0.208517415751 0.208473838633 0.208425158523 0.208373985335 0.208316468404 0.208254631314 0.208184244214 0.208112094406 0.208039298874 0.207959913950 0.207876711867 0.207792359546 0.207704286496 0.207617370129 0.207526242299 0.207433460303 0.207345034061 0.206516618774 0.206830439898 0.006214290276 0.000000000011 0.000000000003 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 27 | 0.208657882188 0.208634519720 0.208620505372 0.208605508620 0.208583090556 0.208553222729 0.208517416422 0.208473840069 0.208425158927 0.208373985099 0.208316468329 0.208254633073 0.208184243701 0.208112094528 0.208039298098 0.207959915304 0.207876710779 0.207792359330 0.207704285927 0.207617369587 0.207526242014 0.207433459947 0.207345032970 0.206516618917 0.206830439965 0.006214289713 0.000000000011 0.000000000003 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 28 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000001 0.000000000003 0.000000000012 0.103385909106 0.000000000030 0.000000000008 0.000000000004 0.000000000002 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 29 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000001 0.000000000003 0.000000000012 0.103385911810 0.000000000030 0.000000000008 0.000000000004 0.000000000002 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 30 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000003 0.000000000007 0.000000000027 0.097563413035 0.207520451356 0.207883429958 0.208267989173 0.208659757920 0.209092172598 0.209528902799 0.209981429420 0.210467714508 0.210976501347 0.211503362185 0.212038936886 0.212595175006 0.000000000050 0.000000000006 0.000000000002 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 31 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000003 0.000000000007 0.000000000027 0.097563413161 0.207520451171 0.207883431997 0.208267989588 0.208659756293 0.209092172786 0.209528902261 0.209981428334 0.210467714237 0.210976506935 0.211503360272 0.212038935111 0.212595181180 0.000000000050 0.000000000006 0.000000000002 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 32 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000005 0.000000000050 0.213173082296 0.213766061405 0.214379151019 0.214988418856 0.215604549121 0.216195933434 0.216789455651 0.217360086382 0.217895736882 0.218396256015 0.218838219916 0.219194467545 0.219214129841 33 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000001 0.000000000002 0.000000000006 0.000000000050 0.213173085170 0.213766060995 0.214379150418 0.214988419204 0.215604549068 0.216195932090 0.216789454125 0.217360086803 0.217895736052 0.218396256367 0.218838219909 0.219194468032 0.219214130946 34 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000002 0.000000000014 0.223436755356 0.222990696696 0.222557766319 0.222154471558 0.221768336562 0.221375489047 0.221024452489 0.220707238927 0.220382313421 0.220089692752 0.219798709363 0.219517763422 0.219556667054 35 | 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000002 0.000000000014 0.223436755245 0.222990696279 0.222557767428 0.222154471494 0.221768333053 0.221375488972 0.221024453554 0.220707241506 0.220382313331 0.220089692203 0.219798708901 0.219517764423 0.219556668522 36 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.560451272321 0.559825175773 0.559143511450 0.558426583475 0.557677421225 0.556879010451 0.556040207500 0.555156567868 0.554221654020 0.553233126039 0.552190347757 0.054358973965 0.000000000001 0.000000000004 0.229140097778 0.228451864951 0.227828131705 0.227163408600 0.226554406634 0.225974561752 0.225421872869 0.224890841970 0.224381649034 0.223897327886 0.000000000014 0.000000000002 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 37 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.560456111437 0.559823538429 0.559143521192 0.558424991094 0.557677496456 0.556877462468 0.556039689213 0.555155610176 0.554221059444 0.553233129595 0.552190333338 0.054379876421 0.000000000003 0.000000000014 0.229140097281 0.228451864036 0.227828131609 0.227163411291 0.226554406346 0.225974558880 0.225421877932 0.224890848313 0.224381654567 0.223897327786 0.000000000014 0.000000000002 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 38 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000012 0.000000000001 0.000000000007 0.000000000000 0.000000000006 0.000000000001 0.000000000001 0.000000000010 0.000000000035 0.000000000006 0.275338155865 0.000000000009 0.000000000059 0.000000000007 0.000000000004 0.000000000002 0.000000000001 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 39 | 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000002 0.000000000047 0.000000000021 0.000000000003 0.000000000001 0.000000000006 0.000000000002 0.000000000012 0.000000000118 0.000000006041 0.000000000044 0.275354960837 0.000000000019 0.000000000029 0.000000000002 0.000000000015 0.000000000005 0.000000000002 0.000000000001 0.000000000002 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 40 | 0.564948179262 0.564922044197 0.564842513050 0.564717504492 0.564548205523 0.564335996207 0.564073036351 0.563764388226 0.563413835744 0.563019879741 0.562584456245 0.562106754811 0.561600410189 0.561044495706 0.000000000002 0.000000000015 0.000000000001 0.000000000002 0.000000000000 0.000000000001 0.000000000005 0.000000000003 0.000000000014 0.000000000018 0.000000000013 0.221349421962 0.549909491493 0.229855268869 0.000000000005 0.000000000003 0.000000000002 0.000000000002 0.000000000001 0.000000000000 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 41 | 0.564952361984 0.564926548259 0.564847049062 0.564715675532 0.564548992495 0.564335311842 0.564072689068 0.563766108459 0.563412628110 0.563020235692 0.562578497573 0.562117353125 0.561605296746 0.561043184964 0.000000000003 0.000000000049 0.000000000027 0.000000000019 0.000000000002 0.000000000019 0.000000000003 0.000000000008 0.000000000041 0.000000001675 0.000000000096 0.221400122918 0.549911204956 0.229855270967 0.000000000001 0.000000000001 0.000000000004 0.000000000003 0.000000000001 0.000000000001 0.000000000000 0.000000000001 0.000000000001 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000001 0.000000000000 0.000000000000 0.000000000000 42 | -------------------------------------------------------------------------------- /unfold.f90: -------------------------------------------------------------------------------- 1 | 2 | program unfold 3 | !----------------------------------------------------------------------- 4 | ! 5 | USE constants, only: ANGSTROM_AU, eps12 6 | USE kinds, ONLY : DP 7 | USE mp_global, ONLY : mp_startup, mp_global_end 8 | USE mp_world, ONLY : nproc, mpime, world_comm 9 | USE mp_pools, ONLY : & 10 | npool, nproc_pool, me_pool, root_pool, & 11 | my_pool_id, inter_pool_comm, intra_pool_comm 12 | 13 | USE mp, ONLY : mp_bcast, mp_barrier, mp_sum 14 | USE io_files, ONLY : prefix, tmp_dir, diropn, nwordwfc, iunwfc, restart_dir 15 | USE io_global, ONLY : ionode, ionode_id, stdout 16 | USE environment,ONLY : environment_start, environment_end 17 | 18 | USE ions_base, ONLY : nat, nsp, ityp, tau 19 | USE wvfct, ONLY : nbnd, npwx, et 20 | USE klist, ONLY : xk, nkstot, nks, ngk, igk_k 21 | USE pw_restart_new,ONLY : read_collected_wfc 22 | USE wavefunctions, ONLY : evc 23 | USE gvect, ONLY : ngm, g 24 | USE noncollin_module, ONLY : npol, noncolin 25 | USE cell_base, ONLY: at, alat 26 | USE matrix_inversion, only: invmat 27 | USE uspp_param, ONLY : upf 28 | 29 | ! 30 | implicit none 31 | character (len=256) :: outdir 32 | character(len=256), external :: trimcheck 33 | character(len=256) :: filename 34 | integer :: npw, iunitout,ios,ik,ik_g,i,ibnd, ig, is, ipw, ipol, i1, i2 35 | logical :: exst, any_uspp, sumover_G_uc, needwf 36 | integer :: first_band, last_band, nbnd_sub 37 | 38 | real(dp) :: at_puc(3,3), SC_inv(3,3), SC(3,3) 39 | 40 | real(dp), allocatable :: & 41 | wnktot(:,:), wnk(:,:), enktot(:,:), enk(:,:), & 42 | gvec(:,:), filter(:) 43 | 44 | INTEGER, EXTERNAL :: global_kpoint_index 45 | 46 | NAMELIST / inputpp / outdir, prefix, first_band, last_band, SC, sumover_G_uc 47 | 48 | ! 49 | CALL mp_startup ( start_images = .false. ) 50 | CALL environment_start ( 'UNFOLD' ) 51 | 52 | prefix = 'pwscf' 53 | CALL get_environment_variable( 'ESPRESSO_TMPDIR', outdir ) 54 | IF ( TRIM( outdir ) == ' ' ) outdir = './' 55 | ! 56 | ! set defaults: 57 | first_band = 0 58 | last_band = 0 59 | ! 60 | ios = 0 61 | ! 62 | IF ( ionode ) THEN 63 | ! 64 | CALL input_from_file ( ) 65 | ! 66 | READ (5, inputpp, iostat = ios) 67 | ! 68 | tmp_dir = trimcheck (outdir) 69 | ! 70 | END IF 71 | ! 72 | CALL mp_bcast (ios, ionode_id, world_comm ) 73 | CALL errore ('UNFOLD', 'reading inputpp namelist', ABS (ios) ) 74 | ! 75 | ! ... Broadcast variables 76 | ! 77 | CALL mp_bcast( tmp_dir, ionode_id, world_comm ) 78 | CALL mp_bcast( prefix, ionode_id, world_comm ) 79 | CALL mp_bcast( first_band, ionode_id, world_comm ) 80 | CALL mp_bcast( last_band, ionode_id, world_comm ) 81 | CALL mp_bcast( SC, ionode_id, world_comm ) 82 | CALL mp_bcast( sumover_G_uc, ionode_id, world_comm ) 83 | 84 | needwf = .true. 85 | CALL read_file_new ( needwf ) 86 | 87 | any_uspp = any(upf(1:nsp)%tvanp) 88 | 89 | if (any_uspp) then 90 | call errore('unfold', 'uspp not supported.', 1) 91 | endif 92 | 93 | call invmat(3, SC, SC_inv) 94 | at_puc = matmul(at, SC_inv) 95 | 96 | if (first_band <= 0) first_band = 1 97 | if (last_band <= 0) last_band = nbnd 98 | 99 | nbnd_sub = last_band - first_band + 1 100 | 101 | if (ionode) then 102 | print '(5x,a)', "Supercell lattice vectors (Ang.)" 103 | print '(6x,a,3F12.8)', 't1 = ', at(:,1)*alat/ANGSTROM_AU 104 | print '(6x,a,3F12.8)', 't2 = ', at(:,2)*alat/ANGSTROM_AU 105 | print '(6x,a,3F12.8)', 't3 = ', at(:,3)*alat/ANGSTROM_AU 106 | print *, '' 107 | print '(5x,a)', "Unitcell lattice vectors (Ang.)" 108 | print '(6x,a,3F12.8)', 'a1 = ', at_puc(:,1)*alat/ANGSTROM_AU 109 | print '(6x,a,3F12.8)', 'a2 = ', at_puc(:,2)*alat/ANGSTROM_AU 110 | print '(6x,a,3F12.8)', 'a3 = ', at_puc(:,3)*alat/ANGSTROM_AU 111 | print *, '' 112 | print '(5x,a)', "Supercell Matrix S, [t1 t2 t3]^T = S*[a1 a2 a3]^T" 113 | print '(6x,3F12.0)', SC(1,:) 114 | print '(6x,3F12.0)', SC(2,:) 115 | print '(6x,3F12.0)', SC(3,:) 116 | print *, '' 117 | print '(5x,a,2I6)', 'first_band, last_band = ', first_band, last_band 118 | print *, '' 119 | print *, 'noncolin = ', noncolin 120 | print *, 'npol = ', npol 121 | print '(5x,a,2I6)', 'nkstot, nks = ', nkstot, nks 122 | endif 123 | 124 | allocate(wnk(nbnd_sub,nks),enk(nbnd_sub,nks)) 125 | allocate(wnktot(nbnd_sub,nkstot),enktot(nbnd_sub,nkstot)) 126 | allocate(gvec(3,npwx)) 127 | allocate(filter(npwx)) 128 | 129 | if (ionode) then 130 | print '(5x,a)', 'Calculating wnk ...' 131 | endif 132 | 133 | wnk = 0.0d0 134 | 135 | do ik = 1, nks 136 | if (ionode) then 137 | print '(5x,a,I6)', 'k-point # ', ik 138 | endif 139 | 140 | do ibnd = first_band, last_band 141 | enk(ibnd-first_band+1, ik) = et(ibnd,ik) 142 | enddo 143 | 144 | npw = ngk(ik) 145 | CALL read_collected_wfc ( restart_dir() , ik, evc ) 146 | 147 | ! G-vectors in cartesian coordinate, used in |k+G> 148 | gvec(1:3,1:npw) = g(1:3,igk_k(1:npw,ik)) 149 | 150 | if (sumover_G_uc) then 151 | filter = 0.d0 152 | 153 | ! transform to cryst. coordinate of the primitive unit cell 154 | call cryst_to_cart(npw, gvec, at_puc, -1) 155 | do ipw = 1, npw 156 | if (abs(gvec(1,ipw)-int(gvec(1,ipw))).lt.eps12.and.& 157 | abs(gvec(2,ipw)-int(gvec(2,ipw))).lt.eps12.and.& 158 | abs(gvec(3,ipw)-int(gvec(3,ipw))).lt.eps12) then 159 | filter(ipw) = 1.d0 160 | else 161 | filter(ipw) = 0.d0 162 | endif 163 | enddo 164 | 165 | do ibnd = first_band, last_band 166 | do ipol = 1, npol 167 | 168 | i1 = (ipol-1)*npwx+1 169 | i2 = i1+npw-1 170 | 171 | wnk(ibnd-first_band+1, ik) = wnk(ibnd-first_band+1, ik) + & 172 | sum(filter(1:npw) * dble(dconjg(evc(i1:i2,ibnd))*evc(i1:i2,ibnd))) 173 | enddo 174 | enddo 175 | 176 | else 177 | do ipw = 1, npw 178 | if (abs(gvec(1,ipw)).lt.eps12.and.& 179 | abs(gvec(2,ipw)).lt.eps12.and.& 180 | abs(gvec(3,ipw)).lt.eps12) then 181 | 182 | ! print '(3i10)', ik, mpime, ipw 183 | 184 | do ibnd = first_band, last_band 185 | do ipol = 1, npol 186 | i1 = (ipol-1)*npwx 187 | wnk(ibnd-first_band+1,ik) = wnk(ibnd-first_band+1,ik) + & 188 | dconjg(evc(i1+ipw,ibnd))*evc(i1+ipw,ibnd) 189 | enddo 190 | enddo 191 | 192 | exit 193 | 194 | endif 195 | enddo ! ipw 196 | 197 | endif ! sumover_G_uc 198 | enddo ! ik 199 | 200 | call mp_sum (wnk, intra_pool_comm) 201 | 202 | wnktot = 0.0d0 203 | enktot = 0.0d0 204 | 205 | do ik = 1, nks 206 | ik_g = global_kpoint_index(nkstot, ik) 207 | wnktot(:,ik_g) = wnk(:,ik) 208 | enktot(:,ik_g) = enk(:,ik) 209 | enddo 210 | 211 | call mp_sum (wnktot, inter_pool_comm) 212 | call mp_sum (enktot, inter_pool_comm) 213 | 214 | if (ionode) then 215 | print '(5x,a)', 'Writing wnk.dat ...' 216 | open(11, file="wnk.dat", form="formatted", status="unknown") 217 | write(11, "(a,2I6)") "# nbnd, nk = ", nbnd_sub, nkstot 218 | open(12, file="enk.dat", form="formatted", status="unknown") 219 | write(12, "(a,2I6)") "# nbnd, nk = ", nbnd_sub, nkstot 220 | do ibnd = 1, nbnd_sub 221 | do ik = 1, nkstot 222 | write(11, "(F24.12,1x)", advance='no') wnktot(ibnd, ik) 223 | write(12, "(F12.6,1x)", advance='no') enktot(ibnd, ik) 224 | enddo 225 | write(11, *) 226 | write(12, *) 227 | enddo 228 | close(11) 229 | close(12) 230 | endif 231 | 232 | deallocate(wnk,enk,wnktot,enktot) 233 | deallocate(gvec) 234 | deallocate(filter) 235 | 236 | CALL environment_end ( 'UNFOLD' ) 237 | 238 | CALL stop_pp ( ) 239 | 240 | stop 241 | 242 | end program unfold 243 | 244 | -------------------------------------------------------------------------------- /unfold.in: -------------------------------------------------------------------------------- 1 | &inputpp 2 | outdir = './' 3 | prefix = 'graphene' 4 | first_k = 0 5 | last_k = 0 6 | first_band = 1 7 | last_band = 18 8 | SC(1,:) = 2, 0, 0 9 | SC(2,:) = 0, 2, 0 10 | SC(3,:) = 0, 0, 1 11 | / 12 | --------------------------------------------------------------------------------