├── AUSURF112 ├── Au.pbe-nd-van.UPF └── ausurf.in ├── CNT10POR8 ├── C.pbe-van_bm.UPF ├── H.pbe-van_bm.UPF ├── Job.new ├── N.pbe-van_bm.UPF ├── O.pbe-van_bm.UPF ├── REFERENCE_pw.out ├── cp.in └── pw.in ├── GRIR443 ├── C.pbe-paw_kj-x.UPF ├── Ir.pbe-paw_kj.UPF └── grir443.in ├── GRIR686 ├── C.pbe-paw_kj-x.UPF ├── Ir.pbe-paw_kj.UPF └── grir686.in ├── LICENSE ├── PHonon ├── test-3_LaO_80_epsilon │ ├── La.pbe-nsp-van.UPF │ ├── La_NC.UPF │ ├── O.pbe-n-rrkjus_psl.0.1.UPF │ ├── O_NC.UPF │ ├── README.md │ ├── input_LaO80_scf │ ├── input_LaO80_scf_nc │ ├── input_LaO80_scf_us │ ├── input_ph-epsil │ ├── input_ph-epsil_nc │ └── input_ph-epsil_us ├── test_1_Quartz36 │ ├── O.pbe-mt.UPF │ ├── O.pbesol-n-kjpaw_psl.0.1.UPF │ ├── O.pbesol-n-rrkjus_psl.0.1.UPF │ ├── README.md │ ├── Si.pbe-rrkj.UPF │ ├── Si.pbesol-n-kjpaw_psl.0.1.UPF │ ├── Si.pbesol-n-rrkjus_psl.0.1.UPF │ ├── input_ph_nc │ ├── input_ph_paw │ ├── input_ph_us │ ├── input_scf_nc │ ├── input_scf_paw │ ├── input_scf_us │ ├── out_ph_nc │ ├── out_ph_paw │ └── out_ph_us ├── test_2_Quartz144 │ ├── O.pbe-mt.UPF │ ├── O.pbesol-n-rrkjus_psl.0.1.UPF │ ├── README.md │ ├── Si.pbe-rrkj.UPF │ ├── Si.pbesol-n-rrkjus_psl.0.1.UPF │ ├── input_ph-G10_nc │ ├── input_ph-G10_us │ ├── input_scf_nc │ └── input_scf_us └── test_4_CrI3_2D │ ├── Cr_fr_lda.upf │ ├── I_fr_lda.upf │ ├── README.md │ ├── input_ph │ └── input_scf ├── PSIWAT ├── Au.pbe-van_ak.UPF ├── C.pbe-van_bm.UPF ├── H.pbe-van_bm.UPF ├── N.pbe-van_bm.UPF ├── O.pbe-van_bm.UPF └── psiwat.in ├── other-inputs ├── CuO │ ├── 1526990.in │ ├── Cu.pbe-dn-kjpaw_psl.0.2.UPF │ ├── O.pbe-n-kjpaw_psl.0.1.UPF │ └── README.md └── water │ ├── README.md │ ├── pseudo │ ├── H.pbe-mt_fhi.UPF │ └── O.pbe-mt_fhi.UPF │ └── pw.in └── small-benchmarks ├── benchmark-results.txt ├── para-speedup.sh ├── pseudopotentials.d ├── C.pbe-van_bm.UPF ├── Fe.pz-nd-rrkjus.UPF ├── H.US_PBE.RRKJ3.UPF ├── NUSPBE.RRKJ3 ├── Ni-pbe-us.van ├── O.pbe-rrkjus.UPF ├── O.vdb.UPF └── Zr.vdb.UPF └── pwscf_bench.sh /AUSURF112/ausurf.in: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | title = ' DEISA pw benchmark ', 3 | calculation = 'scf', 4 | restart_mode = 'from_scratch', ! 'restart', 5 | tprnfor = .TRUE., 6 | etot_conv_thr = 1.d-8, 7 | prefix = 'ausurf' 8 | pseudo_dir = './' 9 | outdir = './' 10 | disk_io = 'none' 11 | / 12 | 13 | &SYSTEM 14 | ibrav = 8, 15 | celldm(1) = 38.7583, 16 | celldm(2) = 0.494393, 17 | celldm(3) = 1.569966, 18 | nat = 112, 19 | ntyp = 1, 20 | nbnd = 800, 21 | ecutwfc = 25.0, 22 | ecutrho = 200.0, 23 | occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05 24 | / 25 | 26 | &ELECTRONS 27 | diagonalization='david' 28 | electron_maxstep = 2 29 | mixing_beta = 0.7 30 | / 31 | 32 | 33 | ATOMIC_SPECIES 34 | AU 196.96 Au.pbe-nd-van.UPF 35 | 36 | K_POINTS (automatic) 37 | 2 2 1 1 1 0 38 | 39 | ATOMIC_POSITIONS (angstrom) 40 | AU 29.285000 40.578999 7.173000 41 | AU 29.285000 35.511002 7.173000 42 | AU 32.214001 40.578999 7.173000 43 | AU 32.214001 35.511002 7.173000 44 | AU 35.141998 40.578999 7.173000 45 | AU 35.141998 35.511002 7.173000 46 | AU 38.070999 40.578999 7.173000 47 | AU 38.070999 35.511002 7.173000 48 | AU 40.999001 40.578999 7.173000 49 | AU 40.999001 35.511002 7.173000 50 | AU 43.928001 40.578999 7.173000 51 | AU 43.928001 35.511002 7.173000 52 | AU 46.855999 40.578999 7.173000 53 | AU 46.855999 35.511002 7.173000 54 | AU 29.285000 42.270000 4.782000 55 | AU 29.285000 37.202000 4.782000 56 | AU 32.214001 42.270000 4.782000 57 | AU 32.214001 37.202000 4.782000 58 | AU 35.141998 42.270000 4.782000 59 | AU 35.141998 37.202000 4.782000 60 | AU 38.070999 42.270000 4.782000 61 | AU 38.070999 37.202000 4.782000 62 | AU 40.999001 42.270000 4.782000 63 | AU 40.999001 37.202000 4.782000 64 | AU 43.928001 42.270000 4.782000 65 | AU 43.928001 37.202000 4.782000 66 | AU 46.855999 42.270000 4.782000 67 | AU 46.855999 37.202000 4.782000 68 | AU 30.749001 43.115002 7.173000 69 | AU 30.749001 38.047001 7.173000 70 | AU 33.678001 43.115002 7.173000 71 | AU 33.678001 38.047001 7.173000 72 | AU 36.605999 43.115002 7.173000 73 | AU 36.605999 38.047001 7.173000 74 | AU 39.535000 43.115002 7.173000 75 | AU 39.535000 38.047001 7.173000 76 | AU 42.464001 43.115002 7.173000 77 | AU 42.464001 38.047001 7.173000 78 | AU 45.391998 43.115002 7.173000 79 | AU 45.391998 38.047001 7.173000 80 | AU 48.320999 43.115002 7.173000 81 | AU 48.320999 38.047001 7.173000 82 | AU 30.749001 34.666000 4.782000 83 | AU 30.749001 39.737999 4.782000 84 | AU 33.678001 34.666000 4.782000 85 | AU 33.678001 39.737999 4.782000 86 | AU 36.605999 34.666000 4.782000 87 | AU 36.605999 39.737999 4.782000 88 | AU 39.535000 34.666000 4.782000 89 | AU 39.535000 39.737999 4.782000 90 | AU 42.464001 34.666000 4.782000 91 | AU 42.464001 39.737999 4.782000 92 | AU 45.391998 34.666000 4.782000 93 | AU 45.391998 39.737999 4.782000 94 | AU 48.320999 34.666000 4.782000 95 | AU 48.320999 39.737999 4.782000 96 | AU 29.285000 40.578999 0.000000 97 | AU 29.285000 35.511002 0.000000 98 | AU 32.214001 40.578999 0.000000 99 | AU 32.214001 35.511002 0.000000 100 | AU 35.141998 40.578999 0.000000 101 | AU 35.141998 35.511002 0.000000 102 | AU 38.070999 40.578999 0.000000 103 | AU 38.070999 35.511002 0.000000 104 | AU 40.999001 40.578999 0.000000 105 | AU 40.999001 35.511002 0.000000 106 | AU 43.928001 40.578999 0.000000 107 | AU 43.928001 35.511002 0.000000 108 | AU 46.855999 40.578999 0.000000 109 | AU 46.855999 35.511002 0.000000 110 | AU 30.749001 41.424000 2.391000 111 | AU 30.749001 36.355999 2.391000 112 | AU 33.678001 41.424000 2.391000 113 | AU 33.678001 36.355999 2.391000 114 | AU 36.605999 41.424000 2.391000 115 | AU 36.605999 36.355999 2.391000 116 | AU 39.535000 41.424000 2.391000 117 | AU 39.535000 36.355999 2.391000 118 | AU 42.464001 41.424000 2.391000 119 | AU 42.464001 36.355999 2.391000 120 | AU 45.391998 41.424000 2.391000 121 | AU 45.391998 36.355999 2.391000 122 | AU 48.320999 41.424000 2.391000 123 | AU 48.320999 36.355999 2.391000 124 | AU 29.285000 43.959999 2.391000 125 | AU 29.285000 38.893002 2.391000 126 | AU 32.214001 43.959999 2.391000 127 | AU 32.214001 38.893002 2.391000 128 | AU 35.141998 43.959999 2.391000 129 | AU 35.141998 38.893002 2.391000 130 | AU 38.070999 43.959999 2.391000 131 | AU 38.070999 38.893002 2.391000 132 | AU 40.999001 43.959999 2.391000 133 | AU 40.999001 38.893002 2.391000 134 | AU 43.928001 43.959999 2.391000 135 | AU 43.928001 38.893002 2.391000 136 | AU 46.855999 43.959999 2.391000 137 | AU 46.855999 38.893002 2.391000 138 | AU 30.749001 43.115002 0.000000 139 | AU 30.749001 38.047001 0.000000 140 | AU 33.678001 43.115002 0.000000 141 | AU 33.678001 38.047001 0.000000 142 | AU 36.605999 43.115002 0.000000 143 | AU 36.605999 38.047001 0.000000 144 | AU 39.535000 43.115002 0.000000 145 | AU 39.535000 38.047001 0.000000 146 | AU 42.464001 43.115002 0.000000 147 | AU 42.464001 38.047001 0.000000 148 | AU 45.391998 43.115002 0.000000 149 | AU 45.391998 38.047001 0.000000 150 | AU 48.320999 43.115002 0.000000 151 | AU 48.320999 38.047001 0.000000 152 | -------------------------------------------------------------------------------- /CNT10POR8/Job.new: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | #BSUB -q parallel 3 | #BSUB -a openmpi 4 | #BSUB -n 1600 5 | #BSUB -R "span[ptile=4] order[ch]" 6 | #BSUB -oo collect.%J.out 7 | #BSUB -eo collect.%J.err 8 | 9 | ## caricamento moduli 10 | . /prod/modules/tcl_3.2/init/bash 11 | module load profile/advanced 12 | module load openmpi/1.2.6--intel--10.1 13 | module load acml/3.6.0--intel--10.1 14 | 15 | #module load openmpi/1.2.5/intel/10.1 16 | #module load openmpi/1.2.5-dbg--intel--10.1 17 | #module load cineca-tools 18 | #module load valgrind 19 | 20 | ulimit -s unlimited 21 | 22 | cd /scratch/usercin/acv0/QE_input/cnt10por8 23 | 24 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca btl_openib_ib_mtu 4" 25 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca btl_openib_use_eager_rdma 1" 26 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca btl_openib_eager_limit 1024" 27 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca btl_openib_priority 1" 28 | 29 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca mpool_rdma_rcache_size_limit 268435456" 30 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca btl_self_min_rdma_size 536870911 --mca btl_self_max_rdma_size 536870911" 31 | export OPENMPI_OPTS="$OPENMPI_OPTS --mca mpi_paffinity_alone 1 --mca maffinity_base_verbose 1 --mca paffinity_base_verbose 1 --mca maffinity 1" 32 | 33 | export OMP_NUM_THREADS=1 34 | 35 | export OPENMPI_OPTS="$OPENMPI_OPTS -x OMPI_HOME=$OMPI_HOME -x LD_LIBRARY_PATH=$LD_LIBRARY_PATH -x PATH=$PATH -x OMP_NUM_THREADS=$OMP_NUM_THREADS" 36 | 37 | touch /tmp/hostfile.${LSB_BATCH_JID} 38 | CHECK=0 39 | 40 | ## formato ... 41 | for i in $LSB_MCPU_HOSTS 42 | do 43 | if [ $CHECK -eq 0 ]; then 44 | echo $i " " >> /tmp/hostfile.${LSB_BATCH_JID} 45 | echo $i " " >> /tmp/hostfile.${LSB_BATCH_JID} 46 | CHECK=1 47 | else 48 | CHECK=0 49 | fi 50 | done 51 | 52 | echo $LSB_MCPU_HOSTS 53 | 54 | cat /tmp/hostfile.${LSB_BATCH_JID} 55 | 56 | NP=`cat /tmp/hostfile.${LSB_BATCH_JID} | wc -w` 57 | 58 | mpirun --prefix $OMPI_HOME $OPENMPI_OPTS -n $NP -hostfile /tmp/hostfile.${LSB_BATCH_JID} ./pw.x -ntg 2 -ndiag 200 -input pw.in > pw.out 59 | -------------------------------------------------------------------------------- /GRIR443/grir443.in: -------------------------------------------------------------------------------- 1 | &control 2 | calculation = 'scf' 3 | prefix='GRIR' 4 | max_seconds=20000 !42000 5 | restart_mode='from_scratch' 6 | pseudo_dir='./', 7 | outdir='./', 8 | disk_io = 'none' 9 | / 10 | &system 11 | ibrav= 4 12 | celldm(1) = 46.5334237988185d0 13 | celldm(3) = 1.15276608084821 14 | nat= 443 15 | ntyp= 2, 16 | ecutwfc=30 17 | occupations = 'smearing' 18 | smearing='mv' 19 | degauss=0.025d0 20 | nspin = 2 21 | starting_magnetization(1) = +.00 22 | starting_magnetization(2) = +.00 23 | / 24 | &electrons 25 | conv_thr = 1.0d-5 26 | mixing_beta=0.3d0 27 | mixing_mode='local-TF' 28 | startingwfc='atomic' 29 | diagonalization='david' 30 | electron_maxstep = 1 31 | / 32 | ATOMIC_SPECIES 33 | C 12.010 C.pbe-paw_kj-x.UPF 34 | Ir 192.22 Ir.pbe-paw_kj.UPF 35 | K_POINTS {automatic} 36 | 2 2 2 0 0 0 37 | ATOMIC_POSITIONS (crystal) 38 | C 0.00000000000 0.00000000000 0.29309767430 39 | C 0.03333333333 0.06666666667 0.29309767430 40 | C 0.10000000000 0.00000000000 0.29309767430 41 | C 0.13333333333 0.06666666667 0.29309767430 42 | C 0.20000000000 0.00000000000 0.29309767430 43 | C 0.23333333333 0.06666666667 0.29309767430 44 | C 0.30000000000 0.00000000000 0.29309767430 45 | C 0.33333333333 0.06666666667 0.29309767430 46 | C 0.40000000000 0.00000000000 0.29309767430 47 | C 0.43333333333 0.06666666667 0.29309767430 48 | C 0.50000000000 0.00000000000 0.29309767430 49 | C 0.53333333333 0.06666666667 0.29309767430 50 | C 0.60000000000 0.00000000000 0.29309767430 51 | C 0.63333333333 0.06666666667 0.29309767430 52 | C 0.70000000000 0.00000000000 0.29309767430 53 | C 0.73333333333 0.06666666667 0.29309767430 54 | C 0.80000000000 0.00000000000 0.29309767430 55 | C 0.83333333333 0.06666666667 0.29309767430 56 | C 0.90000000000 0.00000000000 0.29309767430 57 | C 0.93333333333 0.06666666667 0.29309767430 58 | C 0.00000000000 0.10000000000 0.29309767430 59 | C 0.03333333333 0.16666666667 0.29309767430 60 | C 0.10000000000 0.10000000000 0.29309767430 61 | C 0.13333333333 0.16666666667 0.29309767430 62 | C 0.20000000000 0.10000000000 0.29309767430 63 | C 0.23333333333 0.16666666667 0.29309767430 64 | C 0.30000000000 0.10000000000 0.29309767430 65 | C 0.33333333333 0.16666666667 0.29309767430 66 | C 0.40000000000 0.10000000000 0.29309767430 67 | C 0.43333333333 0.16666666667 0.29309767430 68 | C 0.50000000000 0.10000000000 0.29309767430 69 | C 0.53333333333 0.16666666667 0.29309767430 70 | C 0.60000000000 0.10000000000 0.29309767430 71 | C 0.63333333333 0.16666666667 0.29309767430 72 | C 0.70000000000 0.10000000000 0.29309767430 73 | C 0.73333333333 0.16666666667 0.29309767430 74 | C 0.80000000000 0.10000000000 0.29309767430 75 | C 0.83333333333 0.16666666667 0.29309767430 76 | C 0.90000000000 0.10000000000 0.29309767430 77 | C 0.93333333333 0.16666666667 0.29309767430 78 | C 0.00000000000 0.20000000000 0.29309767430 79 | C 0.03333333333 0.26666666667 0.29309767430 80 | C 0.10000000000 0.20000000000 0.29309767430 81 | C 0.13333333333 0.26666666667 0.29309767430 82 | C 0.20000000000 0.20000000000 0.29309767430 83 | C 0.23333333333 0.26666666667 0.29309767430 84 | C 0.30000000000 0.20000000000 0.29309767430 85 | C 0.33333333333 0.26666666667 0.29309767430 86 | C 0.40000000000 0.20000000000 0.29309767430 87 | C 0.43333333333 0.26666666667 0.29309767430 88 | C 0.50000000000 0.20000000000 0.29309767430 89 | C 0.53333333333 0.26666666667 0.29309767430 90 | C 0.60000000000 0.20000000000 0.29309767430 91 | C 0.63333333333 0.26666666667 0.29309767430 92 | C 0.70000000000 0.20000000000 0.29309767430 93 | C 0.73333333333 0.26666666667 0.29309767430 94 | C 0.80000000000 0.20000000000 0.29309767430 95 | C 0.83333333333 0.26666666667 0.29309767430 96 | C 0.90000000000 0.20000000000 0.29309767430 97 | C 0.93333333333 0.26666666667 0.29309767430 98 | C 0.00000000000 0.30000000000 0.29309767430 99 | C 0.03333333333 0.36666666667 0.29309767430 100 | C 0.10000000000 0.30000000000 0.29309767430 101 | C 0.13333333333 0.36666666667 0.29309767430 102 | C 0.20000000000 0.30000000000 0.29309767430 103 | C 0.23333333333 0.36666666667 0.29309767430 104 | C 0.30000000000 0.30000000000 0.29309767430 105 | C 0.33333333333 0.36666666667 0.29309767430 106 | C 0.40000000000 0.30000000000 0.29309767430 107 | C 0.43333333333 0.36666666667 0.29309767430 108 | C 0.50000000000 0.30000000000 0.29309767430 109 | C 0.53333333333 0.36666666667 0.29309767430 110 | C 0.60000000000 0.30000000000 0.29309767430 111 | C 0.63333333333 0.36666666667 0.29309767430 112 | C 0.70000000000 0.30000000000 0.29309767430 113 | C 0.73333333333 0.36666666667 0.29309767430 114 | C 0.80000000000 0.30000000000 0.29309767430 115 | C 0.83333333333 0.36666666667 0.29309767430 116 | C 0.90000000000 0.30000000000 0.29309767430 117 | C 0.93333333333 0.36666666667 0.29309767430 118 | C 0.00000000000 0.40000000000 0.29309767430 119 | C 0.03333333333 0.46666666667 0.29309767430 120 | C 0.10000000000 0.40000000000 0.29309767430 121 | C 0.13333333333 0.46666666667 0.29309767430 122 | C 0.20000000000 0.40000000000 0.29309767430 123 | C 0.23333333333 0.46666666667 0.29309767430 124 | C 0.30000000000 0.40000000000 0.29309767430 125 | C 0.33333333333 0.46666666667 0.29309767430 126 | C 0.40000000000 0.40000000000 0.29309767430 127 | C 0.43333333333 0.46666666667 0.29309767430 128 | C 0.50000000000 0.40000000000 0.29309767430 129 | C 0.53333333333 0.46666666667 0.29309767430 130 | C 0.60000000000 0.40000000000 0.29309767430 131 | C 0.63333333333 0.46666666667 0.29309767430 132 | C 0.70000000000 0.40000000000 0.29309767430 133 | C 0.73333333333 0.46666666667 0.29309767430 134 | C 0.80000000000 0.40000000000 0.29309767430 135 | C 0.83333333333 0.46666666667 0.29309767430 136 | C 0.90000000000 0.40000000000 0.29309767430 137 | C 0.93333333333 0.46666666667 0.29309767430 138 | C 0.00000000000 0.50000000000 0.29309767430 139 | C 0.03333333333 0.56666666667 0.29309767430 140 | C 0.10000000000 0.50000000000 0.29309767430 141 | C 0.13333333333 0.56666666667 0.29309767430 142 | C 0.20000000000 0.50000000000 0.29309767430 143 | C 0.23333333333 0.56666666667 0.29309767430 144 | C 0.30000000000 0.50000000000 0.29309767430 145 | C 0.33333333333 0.56666666667 0.29309767430 146 | C 0.40000000000 0.50000000000 0.29309767430 147 | C 0.43333333333 0.56666666667 0.29309767430 148 | C 0.50000000000 0.50000000000 0.29309767430 149 | C 0.53333333333 0.56666666667 0.29309767430 150 | C 0.60000000000 0.50000000000 0.29309767430 151 | C 0.63333333333 0.56666666667 0.29309767430 152 | C 0.70000000000 0.50000000000 0.29309767430 153 | C 0.73333333333 0.56666666667 0.29309767430 154 | C 0.80000000000 0.50000000000 0.29309767430 155 | C 0.83333333333 0.56666666667 0.29309767430 156 | C 0.90000000000 0.50000000000 0.29309767430 157 | C 0.93333333333 0.56666666667 0.29309767430 158 | C 0.00000000000 0.60000000000 0.29309767430 159 | C 0.03333333333 0.66666666667 0.29309767430 160 | C 0.10000000000 0.60000000000 0.29309767430 161 | C 0.13333333333 0.66666666667 0.29309767430 162 | C 0.20000000000 0.60000000000 0.29309767430 163 | C 0.23333333333 0.66666666667 0.29309767430 164 | C 0.30000000000 0.60000000000 0.29309767430 165 | C 0.33333333333 0.66666666667 0.29309767430 166 | C 0.40000000000 0.60000000000 0.29309767430 167 | C 0.43333333333 0.66666666667 0.29309767430 168 | C 0.50000000000 0.60000000000 0.29309767430 169 | C 0.53333333333 0.66666666667 0.29309767430 170 | C 0.60000000000 0.60000000000 0.29309767430 171 | C 0.63333333333 0.66666666667 0.29309767430 172 | C 0.70000000000 0.60000000000 0.29309767430 173 | C 0.73333333333 0.66666666667 0.29309767430 174 | C 0.80000000000 0.60000000000 0.29309767430 175 | C 0.83333333333 0.66666666667 0.29309767430 176 | C 0.90000000000 0.60000000000 0.29309767430 177 | C 0.93333333333 0.66666666667 0.29309767430 178 | C 0.00000000000 0.70000000000 0.29309767430 179 | C 0.03333333333 0.76666666667 0.29309767430 180 | C 0.10000000000 0.70000000000 0.29309767430 181 | C 0.13333333333 0.76666666667 0.29309767430 182 | C 0.20000000000 0.70000000000 0.29309767430 183 | C 0.23333333333 0.76666666667 0.29309767430 184 | C 0.30000000000 0.70000000000 0.29309767430 185 | C 0.33333333333 0.76666666667 0.29309767430 186 | C 0.40000000000 0.70000000000 0.29309767430 187 | C 0.43333333333 0.76666666667 0.29309767430 188 | C 0.50000000000 0.70000000000 0.29309767430 189 | C 0.53333333333 0.76666666667 0.29309767430 190 | C 0.60000000000 0.70000000000 0.29309767430 191 | C 0.63333333333 0.76666666667 0.29309767430 192 | C 0.70000000000 0.70000000000 0.29309767430 193 | C 0.73333333333 0.76666666667 0.29309767430 194 | C 0.80000000000 0.70000000000 0.29309767430 195 | C 0.83333333333 0.76666666667 0.29309767430 196 | C 0.90000000000 0.70000000000 0.29309767430 197 | C 0.93333333333 0.76666666667 0.29309767430 198 | C 0.00000000000 0.80000000000 0.29309767430 199 | C 0.03333333333 0.86666666667 0.29309767430 200 | C 0.10000000000 0.80000000000 0.29309767430 201 | C 0.13333333333 0.86666666667 0.29309767430 202 | C 0.20000000000 0.80000000000 0.29309767430 203 | C 0.23333333333 0.86666666667 0.29309767430 204 | C 0.30000000000 0.80000000000 0.29309767430 205 | C 0.33333333333 0.86666666667 0.29309767430 206 | C 0.40000000000 0.80000000000 0.29309767430 207 | C 0.43333333333 0.86666666667 0.29309767430 208 | C 0.50000000000 0.80000000000 0.29309767430 209 | C 0.53333333333 0.86666666667 0.29309767430 210 | C 0.60000000000 0.80000000000 0.29309767430 211 | C 0.63333333333 0.86666666667 0.29309767430 212 | C 0.70000000000 0.80000000000 0.29309767430 213 | C 0.73333333333 0.86666666667 0.29309767430 214 | C 0.80000000000 0.80000000000 0.29309767430 215 | C 0.83333333333 0.86666666667 0.29309767430 216 | C 0.90000000000 0.80000000000 0.29309767430 217 | C 0.93333333333 0.86666666667 0.29309767430 218 | C 0.00000000000 0.90000000000 0.29309767430 219 | C 0.03333333333 0.96666666667 0.29309767430 220 | C 0.10000000000 0.90000000000 0.29309767430 221 | C 0.13333333333 0.96666666667 0.29309767430 222 | C 0.20000000000 0.90000000000 0.29309767430 223 | C 0.23333333333 0.96666666667 0.29309767430 224 | C 0.30000000000 0.90000000000 0.29309767430 225 | C 0.33333333333 0.96666666667 0.29309767430 226 | C 0.40000000000 0.90000000000 0.29309767430 227 | C 0.43333333333 0.96666666667 0.29309767430 228 | C 0.50000000000 0.90000000000 0.29309767430 229 | C 0.53333333333 0.96666666667 0.29309767430 230 | C 0.60000000000 0.90000000000 0.29309767430 231 | C 0.63333333333 0.96666666667 0.29309767430 232 | C 0.70000000000 0.90000000000 0.29309767430 233 | C 0.73333333333 0.96666666667 0.29309767430 234 | C 0.80000000000 0.90000000000 0.29309767430 235 | C 0.83333333333 0.96666666667 0.29309767430 236 | C 0.90000000000 0.90000000000 0.29309767430 237 | C 0.93333333333 0.96666666667 0.29309767430 238 | Ir 0.00000000000 0.00000000000 0.00000000000 239 | Ir 0.00000000000 0.11111111111 0.00000000000 240 | Ir 0.00000000000 0.22222222222 0.00000000000 241 | Ir 0.00000000000 0.33333333333 0.00000000000 242 | Ir 0.00000000000 0.44444444444 0.00000000000 243 | Ir 0.00000000000 0.55555555556 0.00000000000 244 | Ir 0.00000000000 0.66666666667 0.00000000000 245 | Ir 0.00000000000 0.77777777778 0.00000000000 246 | Ir 0.00000000000 0.88888888889 0.00000000000 247 | Ir 0.11111111111 0.00000000000 0.00000000000 248 | Ir 0.11111111111 0.11111111111 0.00000000000 249 | Ir 0.11111111111 0.22222222222 0.00000000000 250 | Ir 0.11111111111 0.33333333333 0.00000000000 251 | Ir 0.11111111111 0.44444444444 0.00000000000 252 | Ir 0.11111111111 0.55555555556 0.00000000000 253 | Ir 0.11111111111 0.66666666667 0.00000000000 254 | Ir 0.11111111111 0.77777777778 0.00000000000 255 | Ir 0.11111111111 0.88888888889 0.00000000000 256 | Ir 0.22222222222 0.00000000000 0.00000000000 257 | Ir 0.22222222222 0.11111111111 0.00000000000 258 | Ir 0.22222222222 0.22222222222 0.00000000000 259 | Ir 0.22222222222 0.33333333333 0.00000000000 260 | Ir 0.22222222222 0.44444444444 0.00000000000 261 | Ir 0.22222222222 0.55555555556 0.00000000000 262 | Ir 0.22222222222 0.66666666667 0.00000000000 263 | Ir 0.22222222222 0.77777777778 0.00000000000 264 | Ir 0.22222222222 0.88888888889 0.00000000000 265 | Ir 0.33333333333 0.00000000000 0.00000000000 266 | Ir 0.33333333333 0.11111111111 0.00000000000 267 | Ir 0.33333333333 0.22222222222 0.00000000000 268 | Ir 0.33333333333 0.33333333333 0.00000000000 269 | Ir 0.33333333333 0.44444444444 0.00000000000 270 | Ir 0.33333333333 0.55555555556 0.00000000000 271 | Ir 0.33333333333 0.66666666667 0.00000000000 272 | Ir 0.33333333333 0.77777777778 0.00000000000 273 | Ir 0.33333333333 0.88888888889 0.00000000000 274 | Ir 0.44444444444 0.00000000000 0.00000000000 275 | Ir 0.44444444444 0.11111111111 0.00000000000 276 | Ir 0.44444444444 0.22222222222 0.00000000000 277 | Ir 0.44444444444 0.33333333333 0.00000000000 278 | Ir 0.44444444444 0.44444444444 0.00000000000 279 | Ir 0.44444444444 0.55555555556 0.00000000000 280 | Ir 0.44444444444 0.66666666667 0.00000000000 281 | Ir 0.44444444444 0.77777777778 0.00000000000 282 | Ir 0.44444444444 0.88888888889 0.00000000000 283 | Ir 0.55555555556 0.00000000000 0.00000000000 284 | Ir 0.55555555556 0.11111111111 0.00000000000 285 | Ir 0.55555555556 0.22222222222 0.00000000000 286 | Ir 0.55555555556 0.33333333333 0.00000000000 287 | Ir 0.55555555556 0.44444444444 0.00000000000 288 | Ir 0.55555555556 0.55555555556 0.00000000000 289 | Ir 0.55555555556 0.66666666667 0.00000000000 290 | Ir 0.55555555556 0.77777777778 0.00000000000 291 | Ir 0.55555555556 0.88888888889 0.00000000000 292 | Ir 0.66666666667 0.00000000000 0.00000000000 293 | Ir 0.66666666667 0.11111111111 0.00000000000 294 | Ir 0.66666666667 0.22222222222 0.00000000000 295 | Ir 0.66666666667 0.33333333333 0.00000000000 296 | Ir 0.66666666667 0.44444444444 0.00000000000 297 | Ir 0.66666666667 0.55555555556 0.00000000000 298 | Ir 0.66666666667 0.66666666667 0.00000000000 299 | Ir 0.66666666667 0.77777777778 0.00000000000 300 | Ir 0.66666666667 0.88888888889 0.00000000000 301 | Ir 0.77777777778 0.00000000000 0.00000000000 302 | Ir 0.77777777778 0.11111111111 0.00000000000 303 | Ir 0.77777777778 0.22222222222 0.00000000000 304 | Ir 0.77777777778 0.33333333333 0.00000000000 305 | Ir 0.77777777778 0.44444444444 0.00000000000 306 | Ir 0.77777777778 0.55555555556 0.00000000000 307 | Ir 0.77777777778 0.66666666667 0.00000000000 308 | Ir 0.77777777778 0.77777777778 0.00000000000 309 | Ir 0.77777777778 0.88888888889 0.00000000000 310 | Ir 0.88888888889 0.00000000000 0.00000000000 311 | Ir 0.88888888889 0.11111111111 0.00000000000 312 | Ir 0.88888888889 0.22222222222 0.00000000000 313 | Ir 0.88888888889 0.33333333333 0.00000000000 314 | Ir 0.88888888889 0.44444444444 0.00000000000 315 | Ir 0.88888888889 0.55555555556 0.00000000000 316 | Ir 0.88888888889 0.66666666667 0.00000000000 317 | Ir 0.88888888889 0.77777777778 0.00000000000 318 | Ir 0.88888888889 0.88888888889 0.00000000000 319 | Ir 0.03703703704 -0.03703703704 0.07854140049 320 | Ir 0.03703703704 0.07407407407 0.07854140049 321 | Ir 0.03703703704 0.18518518519 0.07854140049 322 | Ir 0.03703703704 0.29629629630 0.07854140049 323 | Ir 0.03703703704 0.40740740741 0.07854140049 324 | Ir 0.03703703704 0.51851851852 0.07854140049 325 | Ir 0.03703703704 0.62962962963 0.07854140049 326 | Ir 0.03703703704 0.74074074074 0.07854140049 327 | Ir 0.03703703704 0.85185185185 0.07854140049 328 | Ir 0.14814814815 -0.03703703704 0.07854140049 329 | Ir 0.14814814815 0.07407407407 0.07854140049 330 | Ir 0.14814814815 0.18518518519 0.07854140049 331 | Ir 0.14814814815 0.29629629630 0.07854140049 332 | Ir 0.14814814815 0.40740740741 0.07854140049 333 | Ir 0.14814814815 0.51851851852 0.07854140049 334 | Ir 0.14814814815 0.62962962963 0.07854140049 335 | Ir 0.14814814815 0.74074074074 0.07854140049 336 | Ir 0.14814814815 0.85185185185 0.07854140049 337 | Ir 0.25925925926 -0.03703703704 0.07854140049 338 | Ir 0.25925925926 0.07407407407 0.07854140049 339 | Ir 0.25925925926 0.18518518519 0.07854140049 340 | Ir 0.25925925926 0.29629629630 0.07854140049 341 | Ir 0.25925925926 0.40740740741 0.07854140049 342 | Ir 0.25925925926 0.51851851852 0.07854140049 343 | Ir 0.25925925926 0.62962962963 0.07854140049 344 | Ir 0.25925925926 0.74074074074 0.07854140049 345 | Ir 0.25925925926 0.85185185185 0.07854140049 346 | Ir 0.37037037037 -0.03703703704 0.07854140049 347 | Ir 0.37037037037 0.07407407407 0.07854140049 348 | Ir 0.37037037037 0.18518518519 0.07854140049 349 | Ir 0.37037037037 0.29629629630 0.07854140049 350 | Ir 0.37037037037 0.40740740741 0.07854140049 351 | Ir 0.37037037037 0.51851851852 0.07854140049 352 | Ir 0.37037037037 0.62962962963 0.07854140049 353 | Ir 0.37037037037 0.74074074074 0.07854140049 354 | Ir 0.37037037037 0.85185185185 0.07854140049 355 | Ir 0.48148148148 -0.03703703704 0.07854140049 356 | Ir 0.48148148148 0.07407407407 0.07854140049 357 | Ir 0.48148148148 0.18518518519 0.07854140049 358 | Ir 0.48148148148 0.29629629630 0.07854140049 359 | Ir 0.48148148148 0.40740740741 0.07854140049 360 | Ir 0.48148148148 0.51851851852 0.07854140049 361 | Ir 0.48148148148 0.62962962963 0.07854140049 362 | Ir 0.48148148148 0.74074074074 0.07854140049 363 | Ir 0.48148148148 0.85185185185 0.07854140049 364 | Ir 0.59259259259 -0.03703703704 0.07854140049 365 | Ir 0.59259259259 0.07407407407 0.07854140049 366 | Ir 0.59259259259 0.18518518519 0.07854140049 367 | Ir 0.59259259259 0.29629629630 0.07854140049 368 | Ir 0.59259259259 0.40740740741 0.07854140049 369 | Ir 0.59259259259 0.51851851852 0.07854140049 370 | Ir 0.59259259259 0.62962962963 0.07854140049 371 | Ir 0.59259259259 0.74074074074 0.07854140049 372 | Ir 0.59259259259 0.85185185185 0.07854140049 373 | Ir 0.70370370370 -0.03703703704 0.07854140049 374 | Ir 0.70370370370 0.07407407407 0.07854140049 375 | Ir 0.70370370370 0.18518518519 0.07854140049 376 | Ir 0.70370370370 0.29629629630 0.07854140049 377 | Ir 0.70370370370 0.40740740741 0.07854140049 378 | Ir 0.70370370370 0.51851851852 0.07854140049 379 | Ir 0.70370370370 0.62962962963 0.07854140049 380 | Ir 0.70370370370 0.74074074074 0.07854140049 381 | Ir 0.70370370370 0.85185185185 0.07854140049 382 | Ir 0.81481481481 -0.03703703704 0.07854140049 383 | Ir 0.81481481481 0.07407407407 0.07854140049 384 | Ir 0.81481481481 0.18518518519 0.07854140049 385 | Ir 0.81481481481 0.29629629630 0.07854140049 386 | Ir 0.81481481481 0.40740740741 0.07854140049 387 | Ir 0.81481481481 0.51851851852 0.07854140049 388 | Ir 0.81481481481 0.62962962963 0.07854140049 389 | Ir 0.81481481481 0.74074074074 0.07854140049 390 | Ir 0.81481481481 0.85185185185 0.07854140049 391 | Ir 0.92592592593 -0.03703703704 0.07854140049 392 | Ir 0.92592592593 0.07407407407 0.07854140049 393 | Ir 0.92592592593 0.18518518519 0.07854140049 394 | Ir 0.92592592593 0.29629629630 0.07854140049 395 | Ir 0.92592592593 0.40740740741 0.07854140049 396 | Ir 0.92592592593 0.51851851852 0.07854140049 397 | Ir 0.92592592593 0.62962962963 0.07854140049 398 | Ir 0.92592592593 0.74074074074 0.07854140049 399 | Ir 0.92592592593 0.85185185185 0.07854140049 400 | Ir 0.00000000000 -0.11111111111 0.15570700293 0 0 0 401 | Ir 0.00000000000 0.00000000000 0.15570700293 0 0 0 402 | Ir 0.00000000000 0.11111111111 0.15570700293 0 0 0 403 | Ir 0.00000000000 0.22222222222 0.15570700293 0 0 0 404 | Ir 0.00000000000 0.33333333333 0.15570700293 0 0 0 405 | Ir 0.00000000000 0.44444444444 0.15570700293 0 0 0 406 | Ir 0.00000000000 0.55555555556 0.15570700293 0 0 0 407 | Ir 0.00000000000 0.66666666667 0.15570700293 0 0 0 408 | Ir 0.00000000000 0.77777777778 0.15570700293 0 0 0 409 | Ir 0.11111111111 -0.11111111111 0.15570700293 0 0 0 410 | Ir 0.11111111111 0.00000000000 0.15570700293 0 0 0 411 | Ir 0.11111111111 0.11111111111 0.15570700293 0 0 0 412 | Ir 0.11111111111 0.22222222222 0.15570700293 0 0 0 413 | Ir 0.11111111111 0.33333333333 0.15570700293 0 0 0 414 | Ir 0.11111111111 0.44444444444 0.15570700293 0 0 0 415 | Ir 0.11111111111 0.55555555556 0.15570700293 0 0 0 416 | Ir 0.11111111111 0.66666666667 0.15570700293 0 0 0 417 | Ir 0.11111111111 0.77777777778 0.15570700293 0 0 0 418 | Ir 0.22222222222 -0.11111111111 0.15570700293 0 0 0 419 | Ir 0.22222222222 0.00000000000 0.15570700293 0 0 0 420 | Ir 0.22222222222 0.11111111111 0.15570700293 0 0 0 421 | Ir 0.22222222222 0.22222222222 0.15570700293 0 0 0 422 | Ir 0.22222222222 0.33333333333 0.15570700293 0 0 0 423 | Ir 0.22222222222 0.44444444444 0.15570700293 0 0 0 424 | Ir 0.22222222222 0.55555555556 0.15570700293 0 0 0 425 | Ir 0.22222222222 0.66666666667 0.15570700293 0 0 0 426 | Ir 0.22222222222 0.77777777778 0.15570700293 0 0 0 427 | Ir 0.33333333333 -0.11111111111 0.15570700293 0 0 0 428 | Ir 0.33333333333 0.00000000000 0.15570700293 0 0 0 429 | Ir 0.33333333333 0.11111111111 0.15570700293 0 0 0 430 | Ir 0.33333333333 0.22222222222 0.15570700293 0 0 0 431 | Ir 0.33333333333 0.33333333333 0.15570700293 0 0 0 432 | Ir 0.33333333333 0.44444444444 0.15570700293 0 0 0 433 | Ir 0.33333333333 0.55555555556 0.15570700293 0 0 0 434 | Ir 0.33333333333 0.66666666667 0.15570700293 0 0 0 435 | Ir 0.33333333333 0.77777777778 0.15570700293 0 0 0 436 | Ir 0.44444444444 -0.11111111111 0.15570700293 0 0 0 437 | Ir 0.44444444444 0.00000000000 0.15570700293 0 0 0 438 | Ir 0.44444444444 0.11111111111 0.15570700293 0 0 0 439 | Ir 0.44444444444 0.22222222222 0.15570700293 0 0 0 440 | Ir 0.44444444444 0.33333333333 0.15570700293 0 0 0 441 | Ir 0.44444444444 0.44444444444 0.15570700293 0 0 0 442 | Ir 0.44444444444 0.55555555556 0.15570700293 0 0 0 443 | Ir 0.44444444444 0.66666666667 0.15570700293 0 0 0 444 | Ir 0.44444444444 0.77777777778 0.15570700293 0 0 0 445 | Ir 0.55555555556 -0.11111111111 0.15570700293 0 0 0 446 | Ir 0.55555555556 0.00000000000 0.15570700293 0 0 0 447 | Ir 0.55555555556 0.11111111111 0.15570700293 0 0 0 448 | Ir 0.55555555556 0.22222222222 0.15570700293 0 0 0 449 | Ir 0.55555555556 0.33333333333 0.15570700293 0 0 0 450 | Ir 0.55555555556 0.44444444444 0.15570700293 0 0 0 451 | Ir 0.55555555556 0.55555555556 0.15570700293 0 0 0 452 | Ir 0.55555555556 0.66666666667 0.15570700293 0 0 0 453 | Ir 0.55555555556 0.77777777778 0.15570700293 0 0 0 454 | Ir 0.66666666667 -0.11111111111 0.15570700293 0 0 0 455 | Ir 0.66666666667 0.00000000000 0.15570700293 0 0 0 456 | Ir 0.66666666667 0.11111111111 0.15570700293 0 0 0 457 | Ir 0.66666666667 0.22222222222 0.15570700293 0 0 0 458 | Ir 0.66666666667 0.33333333333 0.15570700293 0 0 0 459 | Ir 0.66666666667 0.44444444444 0.15570700293 0 0 0 460 | Ir 0.66666666667 0.55555555556 0.15570700293 0 0 0 461 | Ir 0.66666666667 0.66666666667 0.15570700293 0 0 0 462 | Ir 0.66666666667 0.77777777778 0.15570700293 0 0 0 463 | Ir 0.77777777778 -0.11111111111 0.15570700293 0 0 0 464 | Ir 0.77777777778 0.00000000000 0.15570700293 0 0 0 465 | Ir 0.77777777778 0.11111111111 0.15570700293 0 0 0 466 | Ir 0.77777777778 0.22222222222 0.15570700293 0 0 0 467 | Ir 0.77777777778 0.33333333333 0.15570700293 0 0 0 468 | Ir 0.77777777778 0.44444444444 0.15570700293 0 0 0 469 | Ir 0.77777777778 0.55555555556 0.15570700293 0 0 0 470 | Ir 0.77777777778 0.66666666667 0.15570700293 0 0 0 471 | Ir 0.77777777778 0.77777777778 0.15570700293 0 0 0 472 | Ir 0.88888888889 -0.11111111111 0.15570700293 0 0 0 473 | Ir 0.88888888889 0.00000000000 0.15570700293 0 0 0 474 | Ir 0.88888888889 0.11111111111 0.15570700293 0 0 0 475 | Ir 0.88888888889 0.22222222222 0.15570700293 0 0 0 476 | Ir 0.88888888889 0.33333333333 0.15570700293 0 0 0 477 | Ir 0.88888888889 0.44444444444 0.15570700293 0 0 0 478 | Ir 0.88888888889 0.55555555556 0.15570700293 0 0 0 479 | Ir 0.88888888889 0.66666666667 0.15570700293 0 0 0 480 | Ir 0.88888888889 0.77777777778 0.15570700293 0 0 0 481 | -------------------------------------------------------------------------------- /GRIR686/grir686.in: -------------------------------------------------------------------------------- 1 | &control 2 | calculation = 'scf' 3 | prefix='GRIR' 4 | max_seconds=20000 !42000 5 | restart_mode='from_scratch' 6 | pseudo_dir='./', 7 | outdir='./', 8 | ! disk_io = 'none' 9 | / 10 | &system 11 | ibrav= 4 12 | celldm(1) = 46.5334237988185d0 13 | celldm(3) = 1.274596 14 | nat= 686 15 | ntyp= 2, 16 | ecutwfc=30 17 | !nbnd=3300 18 | occupations = 'smearing' 19 | smearing='mv' 20 | degauss=0.025d0 21 | nspin = 2 22 | starting_magnetization(1) = +.00 23 | starting_magnetization(2) = +.00 24 | / 25 | &electrons 26 | conv_thr = 1.0d-5 27 | mixing_beta=0.3d0 28 | mixing_mode='local-TF' 29 | startingwfc='atomic' 30 | diagonalization='david' 31 | electron_maxstep = 1 32 | / 33 | ATOMIC_SPECIES 34 | C 12.010 C.pbe-paw_kj-x.UPF 35 | Ir 192.22 Ir.pbe-paw_kj.UPF 36 | K_POINTS {automatic} 37 | 2 2 2 0 0 0 38 | ATOMIC_POSITIONS (crystal) 39 | C 0.00000000000 0.00000000000 0.47902926106 40 | C 0.03333333333 0.06666666667 0.47902926106 41 | C 0.10000000000 0.00000000000 0.47902926106 42 | C 0.13333333333 0.06666666667 0.47902926106 43 | C 0.20000000000 0.00000000000 0.47902926106 44 | C 0.23333333333 0.06666666667 0.47902926106 45 | C 0.30000000000 0.00000000000 0.47902926106 46 | C 0.33333333333 0.06666666667 0.47902926106 47 | C 0.40000000000 0.00000000000 0.47902926106 48 | C 0.43333333333 0.06666666667 0.47902926106 49 | C 0.50000000000 0.00000000000 0.47902926106 50 | C 0.53333333333 0.06666666667 0.47902926106 51 | C 0.60000000000 0.00000000000 0.47902926106 52 | C 0.63333333333 0.06666666667 0.47902926106 53 | C 0.70000000000 0.00000000000 0.47902926106 54 | C 0.73333333333 0.06666666667 0.47902926106 55 | C 0.80000000000 0.00000000000 0.47902926106 56 | C 0.83333333333 0.06666666667 0.47902926106 57 | C 0.90000000000 0.00000000000 0.47902926106 58 | C 0.93333333333 0.06666666667 0.47902926106 59 | C 0.00000000000 0.10000000000 0.47902926106 60 | C 0.03333333333 0.16666666667 0.47902926106 61 | C 0.10000000000 0.10000000000 0.47902926106 62 | C 0.13333333333 0.16666666667 0.47902926106 63 | C 0.20000000000 0.10000000000 0.47902926106 64 | C 0.23333333333 0.16666666667 0.47902926106 65 | C 0.30000000000 0.10000000000 0.47902926106 66 | C 0.33333333333 0.16666666667 0.47902926106 67 | C 0.40000000000 0.10000000000 0.47902926106 68 | C 0.43333333333 0.16666666667 0.47902926106 69 | C 0.50000000000 0.10000000000 0.47902926106 70 | C 0.53333333333 0.16666666667 0.47902926106 71 | C 0.60000000000 0.10000000000 0.47902926106 72 | C 0.63333333333 0.16666666667 0.47902926106 73 | C 0.70000000000 0.10000000000 0.47902926106 74 | C 0.73333333333 0.16666666667 0.47902926106 75 | C 0.80000000000 0.10000000000 0.47902926106 76 | C 0.83333333333 0.16666666667 0.47902926106 77 | C 0.90000000000 0.10000000000 0.47902926106 78 | C 0.93333333333 0.16666666667 0.47902926106 79 | C 0.00000000000 0.20000000000 0.47902926106 80 | C 0.03333333333 0.26666666667 0.47902926106 81 | C 0.10000000000 0.20000000000 0.47902926106 82 | C 0.13333333333 0.26666666667 0.47902926106 83 | C 0.20000000000 0.20000000000 0.47902926106 84 | C 0.23333333333 0.26666666667 0.47902926106 85 | C 0.30000000000 0.20000000000 0.47902926106 86 | C 0.33333333333 0.26666666667 0.47902926106 87 | C 0.40000000000 0.20000000000 0.47902926106 88 | C 0.43333333333 0.26666666667 0.47902926106 89 | C 0.50000000000 0.20000000000 0.47902926106 90 | C 0.53333333333 0.26666666667 0.47902926106 91 | C 0.60000000000 0.20000000000 0.47902926106 92 | C 0.63333333333 0.26666666667 0.47902926106 93 | C 0.70000000000 0.20000000000 0.47902926106 94 | C 0.73333333333 0.26666666667 0.47902926106 95 | C 0.80000000000 0.20000000000 0.47902926106 96 | C 0.83333333333 0.26666666667 0.47902926106 97 | C 0.90000000000 0.20000000000 0.47902926106 98 | C 0.93333333333 0.26666666667 0.47902926106 99 | C 0.00000000000 0.30000000000 0.47902926106 100 | C 0.03333333333 0.36666666667 0.47902926106 101 | C 0.10000000000 0.30000000000 0.47902926106 102 | C 0.13333333333 0.36666666667 0.47902926106 103 | C 0.20000000000 0.30000000000 0.47902926106 104 | C 0.23333333333 0.36666666667 0.47902926106 105 | C 0.30000000000 0.30000000000 0.47902926106 106 | C 0.33333333333 0.36666666667 0.47902926106 107 | C 0.40000000000 0.30000000000 0.47902926106 108 | C 0.43333333333 0.36666666667 0.47902926106 109 | C 0.50000000000 0.30000000000 0.47902926106 110 | C 0.53333333333 0.36666666667 0.47902926106 111 | C 0.60000000000 0.30000000000 0.47902926106 112 | C 0.63333333333 0.36666666667 0.47902926106 113 | C 0.70000000000 0.30000000000 0.47902926106 114 | C 0.73333333333 0.36666666667 0.47902926106 115 | C 0.80000000000 0.30000000000 0.47902926106 116 | C 0.83333333333 0.36666666667 0.47902926106 117 | C 0.90000000000 0.30000000000 0.47902926106 118 | C 0.93333333333 0.36666666667 0.47902926106 119 | C 0.00000000000 0.40000000000 0.47902926106 120 | C 0.03333333333 0.46666666667 0.47902926106 121 | C 0.10000000000 0.40000000000 0.47902926106 122 | C 0.13333333333 0.46666666667 0.47902926106 123 | C 0.20000000000 0.40000000000 0.47902926106 124 | C 0.23333333333 0.46666666667 0.47902926106 125 | C 0.30000000000 0.40000000000 0.47902926106 126 | C 0.33333333333 0.46666666667 0.47902926106 127 | C 0.40000000000 0.40000000000 0.47902926106 128 | C 0.43333333333 0.46666666667 0.47902926106 129 | C 0.50000000000 0.40000000000 0.47902926106 130 | C 0.53333333333 0.46666666667 0.47902926106 131 | C 0.60000000000 0.40000000000 0.47902926106 132 | C 0.63333333333 0.46666666667 0.47902926106 133 | C 0.70000000000 0.40000000000 0.47902926106 134 | C 0.73333333333 0.46666666667 0.47902926106 135 | C 0.80000000000 0.40000000000 0.47902926106 136 | C 0.83333333333 0.46666666667 0.47902926106 137 | C 0.90000000000 0.40000000000 0.47902926106 138 | C 0.93333333333 0.46666666667 0.47902926106 139 | C 0.00000000000 0.50000000000 0.47902926106 140 | C 0.03333333333 0.56666666667 0.47902926106 141 | C 0.10000000000 0.50000000000 0.47902926106 142 | C 0.13333333333 0.56666666667 0.47902926106 143 | C 0.20000000000 0.50000000000 0.47902926106 144 | C 0.23333333333 0.56666666667 0.47902926106 145 | C 0.30000000000 0.50000000000 0.47902926106 146 | C 0.33333333333 0.56666666667 0.47902926106 147 | C 0.40000000000 0.50000000000 0.47902926106 148 | C 0.43333333333 0.56666666667 0.47902926106 149 | C 0.50000000000 0.50000000000 0.47902926106 150 | C 0.53333333333 0.56666666667 0.47902926106 151 | C 0.60000000000 0.50000000000 0.47902926106 152 | C 0.63333333333 0.56666666667 0.47902926106 153 | C 0.70000000000 0.50000000000 0.47902926106 154 | C 0.73333333333 0.56666666667 0.47902926106 155 | C 0.80000000000 0.50000000000 0.47902926106 156 | C 0.83333333333 0.56666666667 0.47902926106 157 | C 0.90000000000 0.50000000000 0.47902926106 158 | C 0.93333333333 0.56666666667 0.47902926106 159 | C 0.00000000000 0.60000000000 0.47902926106 160 | C 0.03333333333 0.66666666667 0.47902926106 161 | C 0.10000000000 0.60000000000 0.47902926106 162 | C 0.13333333333 0.66666666667 0.47902926106 163 | C 0.20000000000 0.60000000000 0.47902926106 164 | C 0.23333333333 0.66666666667 0.47902926106 165 | C 0.30000000000 0.60000000000 0.47902926106 166 | C 0.33333333333 0.66666666667 0.47902926106 167 | C 0.40000000000 0.60000000000 0.47902926106 168 | C 0.43333333333 0.66666666667 0.47902926106 169 | C 0.50000000000 0.60000000000 0.47902926106 170 | C 0.53333333333 0.66666666667 0.47902926106 171 | C 0.60000000000 0.60000000000 0.47902926106 172 | C 0.63333333333 0.66666666667 0.47902926106 173 | C 0.70000000000 0.60000000000 0.47902926106 174 | C 0.73333333333 0.66666666667 0.47902926106 175 | C 0.80000000000 0.60000000000 0.47902926106 176 | C 0.83333333333 0.66666666667 0.47902926106 177 | C 0.90000000000 0.60000000000 0.47902926106 178 | C 0.93333333333 0.66666666667 0.47902926106 179 | C 0.00000000000 0.70000000000 0.47902926106 180 | C 0.03333333333 0.76666666667 0.47902926106 181 | C 0.10000000000 0.70000000000 0.47902926106 182 | C 0.13333333333 0.76666666667 0.47902926106 183 | C 0.20000000000 0.70000000000 0.47902926106 184 | C 0.23333333333 0.76666666667 0.47902926106 185 | C 0.30000000000 0.70000000000 0.47902926106 186 | C 0.33333333333 0.76666666667 0.47902926106 187 | C 0.40000000000 0.70000000000 0.47902926106 188 | C 0.43333333333 0.76666666667 0.47902926106 189 | C 0.50000000000 0.70000000000 0.47902926106 190 | C 0.53333333333 0.76666666667 0.47902926106 191 | C 0.60000000000 0.70000000000 0.47902926106 192 | C 0.63333333333 0.76666666667 0.47902926106 193 | C 0.70000000000 0.70000000000 0.47902926106 194 | C 0.73333333333 0.76666666667 0.47902926106 195 | C 0.80000000000 0.70000000000 0.47902926106 196 | C 0.83333333333 0.76666666667 0.47902926106 197 | C 0.90000000000 0.70000000000 0.47902926106 198 | C 0.93333333333 0.76666666667 0.47902926106 199 | C 0.00000000000 0.80000000000 0.47902926106 200 | C 0.03333333333 0.86666666667 0.47902926106 201 | C 0.10000000000 0.80000000000 0.47902926106 202 | C 0.13333333333 0.86666666667 0.47902926106 203 | C 0.20000000000 0.80000000000 0.47902926106 204 | C 0.23333333333 0.86666666667 0.47902926106 205 | C 0.30000000000 0.80000000000 0.47902926106 206 | C 0.33333333333 0.86666666667 0.47902926106 207 | C 0.40000000000 0.80000000000 0.47902926106 208 | C 0.43333333333 0.86666666667 0.47902926106 209 | C 0.50000000000 0.80000000000 0.47902926106 210 | C 0.53333333333 0.86666666667 0.47902926106 211 | C 0.60000000000 0.80000000000 0.47902926106 212 | C 0.63333333333 0.86666666667 0.47902926106 213 | C 0.70000000000 0.80000000000 0.47902926106 214 | C 0.73333333333 0.86666666667 0.47902926106 215 | C 0.80000000000 0.80000000000 0.47902926106 216 | C 0.83333333333 0.86666666667 0.47902926106 217 | C 0.90000000000 0.80000000000 0.47902926106 218 | C 0.93333333333 0.86666666667 0.47902926106 219 | C 0.00000000000 0.90000000000 0.47902926106 220 | C 0.03333333333 0.96666666667 0.47902926106 221 | C 0.10000000000 0.90000000000 0.47902926106 222 | C 0.13333333333 0.96666666667 0.47902926106 223 | C 0.20000000000 0.90000000000 0.47902926106 224 | C 0.23333333333 0.96666666667 0.47902926106 225 | C 0.30000000000 0.90000000000 0.47902926106 226 | C 0.33333333333 0.96666666667 0.47902926106 227 | C 0.40000000000 0.90000000000 0.47902926106 228 | C 0.43333333333 0.96666666667 0.47902926106 229 | C 0.50000000000 0.90000000000 0.47902926106 230 | C 0.53333333333 0.96666666667 0.47902926106 231 | C 0.60000000000 0.90000000000 0.47902926106 232 | C 0.63333333333 0.96666666667 0.47902926106 233 | C 0.70000000000 0.90000000000 0.47902926106 234 | C 0.73333333333 0.96666666667 0.47902926106 235 | C 0.80000000000 0.90000000000 0.47902926106 236 | C 0.83333333333 0.96666666667 0.47902926106 237 | C 0.90000000000 0.90000000000 0.47902926106 238 | C 0.93333333333 0.96666666667 0.47902926106 239 | Ir 0.00000000000 0.00000000000 0.00000000000 240 | Ir 0.00000000000 0.11111111111 0.00000000000 241 | Ir 0.00000000000 0.22222222222 0.00000000000 242 | Ir 0.00000000000 0.33333333333 0.00000000000 243 | Ir 0.00000000000 0.44444444444 0.00000000000 244 | Ir 0.00000000000 0.55555555556 0.00000000000 245 | Ir 0.00000000000 0.66666666667 0.00000000000 246 | Ir 0.00000000000 0.77777777778 0.00000000000 247 | Ir 0.00000000000 0.88888888889 0.00000000000 248 | Ir 0.11111111111 0.00000000000 0.00000000000 249 | Ir 0.11111111111 0.11111111111 0.00000000000 250 | Ir 0.11111111111 0.22222222222 0.00000000000 251 | Ir 0.11111111111 0.33333333333 0.00000000000 252 | Ir 0.11111111111 0.44444444444 0.00000000000 253 | Ir 0.11111111111 0.55555555556 0.00000000000 254 | Ir 0.11111111111 0.66666666667 0.00000000000 255 | Ir 0.11111111111 0.77777777778 0.00000000000 256 | Ir 0.11111111111 0.88888888889 0.00000000000 257 | Ir 0.22222222222 0.00000000000 0.00000000000 258 | Ir 0.22222222222 0.11111111111 0.00000000000 259 | Ir 0.22222222222 0.22222222222 0.00000000000 260 | Ir 0.22222222222 0.33333333333 0.00000000000 261 | Ir 0.22222222222 0.44444444444 0.00000000000 262 | Ir 0.22222222222 0.55555555556 0.00000000000 263 | Ir 0.22222222222 0.66666666667 0.00000000000 264 | Ir 0.22222222222 0.77777777778 0.00000000000 265 | Ir 0.22222222222 0.88888888889 0.00000000000 266 | Ir 0.33333333333 0.00000000000 0.00000000000 267 | Ir 0.33333333333 0.11111111111 0.00000000000 268 | Ir 0.33333333333 0.22222222222 0.00000000000 269 | Ir 0.33333333333 0.33333333333 0.00000000000 270 | Ir 0.33333333333 0.44444444444 0.00000000000 271 | Ir 0.33333333333 0.55555555556 0.00000000000 272 | Ir 0.33333333333 0.66666666667 0.00000000000 273 | Ir 0.33333333333 0.77777777778 0.00000000000 274 | Ir 0.33333333333 0.88888888889 0.00000000000 275 | Ir 0.44444444444 0.00000000000 0.00000000000 276 | Ir 0.44444444444 0.11111111111 0.00000000000 277 | Ir 0.44444444444 0.22222222222 0.00000000000 278 | Ir 0.44444444444 0.33333333333 0.00000000000 279 | Ir 0.44444444444 0.44444444444 0.00000000000 280 | Ir 0.44444444444 0.55555555556 0.00000000000 281 | Ir 0.44444444444 0.66666666667 0.00000000000 282 | Ir 0.44444444444 0.77777777778 0.00000000000 283 | Ir 0.44444444444 0.88888888889 0.00000000000 284 | Ir 0.55555555556 0.00000000000 0.00000000000 285 | Ir 0.55555555556 0.11111111111 0.00000000000 286 | Ir 0.55555555556 0.22222222222 0.00000000000 287 | Ir 0.55555555556 0.33333333333 0.00000000000 288 | Ir 0.55555555556 0.44444444444 0.00000000000 289 | Ir 0.55555555556 0.55555555556 0.00000000000 290 | Ir 0.55555555556 0.66666666667 0.00000000000 291 | Ir 0.55555555556 0.77777777778 0.00000000000 292 | Ir 0.55555555556 0.88888888889 0.00000000000 293 | Ir 0.66666666667 0.00000000000 0.00000000000 294 | Ir 0.66666666667 0.11111111111 0.00000000000 295 | Ir 0.66666666667 0.22222222222 0.00000000000 296 | Ir 0.66666666667 0.33333333333 0.00000000000 297 | Ir 0.66666666667 0.44444444444 0.00000000000 298 | Ir 0.66666666667 0.55555555556 0.00000000000 299 | Ir 0.66666666667 0.66666666667 0.00000000000 300 | Ir 0.66666666667 0.77777777778 0.00000000000 301 | Ir 0.66666666667 0.88888888889 0.00000000000 302 | Ir 0.77777777778 0.00000000000 0.00000000000 303 | Ir 0.77777777778 0.11111111111 0.00000000000 304 | Ir 0.77777777778 0.22222222222 0.00000000000 305 | Ir 0.77777777778 0.33333333333 0.00000000000 306 | Ir 0.77777777778 0.44444444444 0.00000000000 307 | Ir 0.77777777778 0.55555555556 0.00000000000 308 | Ir 0.77777777778 0.66666666667 0.00000000000 309 | Ir 0.77777777778 0.77777777778 0.00000000000 310 | Ir 0.77777777778 0.88888888889 0.00000000000 311 | Ir 0.88888888889 0.00000000000 0.00000000000 312 | Ir 0.88888888889 0.11111111111 0.00000000000 313 | Ir 0.88888888889 0.22222222222 0.00000000000 314 | Ir 0.88888888889 0.33333333333 0.00000000000 315 | Ir 0.88888888889 0.44444444444 0.00000000000 316 | Ir 0.88888888889 0.55555555556 0.00000000000 317 | Ir 0.88888888889 0.66666666667 0.00000000000 318 | Ir 0.88888888889 0.77777777778 0.00000000000 319 | Ir 0.88888888889 0.88888888889 0.00000000000 320 | Ir 0.03703703704 -0.03703703704 0.07131561857 321 | Ir 0.03703703704 0.07407407407 0.07131561857 322 | Ir 0.03703703704 0.18518518519 0.07131561857 323 | Ir 0.03703703704 0.29629629630 0.07131561857 324 | Ir 0.03703703704 0.40740740741 0.07131561857 325 | Ir 0.03703703704 0.51851851852 0.07131561857 326 | Ir 0.03703703704 0.62962962963 0.07131561857 327 | Ir 0.03703703704 0.74074074074 0.07131561857 328 | Ir 0.03703703704 0.85185185185 0.07131561857 329 | Ir 0.14814814815 -0.03703703704 0.07131561857 330 | Ir 0.14814814815 0.07407407407 0.07131561857 331 | Ir 0.14814814815 0.18518518519 0.07131561857 332 | Ir 0.14814814815 0.29629629630 0.07131561857 333 | Ir 0.14814814815 0.40740740741 0.07131561857 334 | Ir 0.14814814815 0.51851851852 0.07131561857 335 | Ir 0.14814814815 0.62962962963 0.07131561857 336 | Ir 0.14814814815 0.74074074074 0.07131561857 337 | Ir 0.14814814815 0.85185185185 0.07131561857 338 | Ir 0.25925925926 -0.03703703704 0.07131561857 339 | Ir 0.25925925926 0.07407407407 0.07131561857 340 | Ir 0.25925925926 0.18518518519 0.07131561857 341 | Ir 0.25925925926 0.29629629630 0.07131561857 342 | Ir 0.25925925926 0.40740740741 0.07131561857 343 | Ir 0.25925925926 0.51851851852 0.07131561857 344 | Ir 0.25925925926 0.62962962963 0.07131561857 345 | Ir 0.25925925926 0.74074074074 0.07131561857 346 | Ir 0.25925925926 0.85185185185 0.07131561857 347 | Ir 0.37037037037 -0.03703703704 0.07131561857 348 | Ir 0.37037037037 0.07407407407 0.07131561857 349 | Ir 0.37037037037 0.18518518519 0.07131561857 350 | Ir 0.37037037037 0.29629629630 0.07131561857 351 | Ir 0.37037037037 0.40740740741 0.07131561857 352 | Ir 0.37037037037 0.51851851852 0.07131561857 353 | Ir 0.37037037037 0.62962962963 0.07131561857 354 | Ir 0.37037037037 0.74074074074 0.07131561857 355 | Ir 0.37037037037 0.85185185185 0.07131561857 356 | Ir 0.48148148148 -0.03703703704 0.07131561857 357 | Ir 0.48148148148 0.07407407407 0.07131561857 358 | Ir 0.48148148148 0.18518518519 0.07131561857 359 | Ir 0.48148148148 0.29629629630 0.07131561857 360 | Ir 0.48148148148 0.40740740741 0.07131561857 361 | Ir 0.48148148148 0.51851851852 0.07131561857 362 | Ir 0.48148148148 0.62962962963 0.07131561857 363 | Ir 0.48148148148 0.74074074074 0.07131561857 364 | Ir 0.48148148148 0.85185185185 0.07131561857 365 | Ir 0.59259259259 -0.03703703704 0.07131561857 366 | Ir 0.59259259259 0.07407407407 0.07131561857 367 | Ir 0.59259259259 0.18518518519 0.07131561857 368 | Ir 0.59259259259 0.29629629630 0.07131561857 369 | Ir 0.59259259259 0.40740740741 0.07131561857 370 | Ir 0.59259259259 0.51851851852 0.07131561857 371 | Ir 0.59259259259 0.62962962963 0.07131561857 372 | Ir 0.59259259259 0.74074074074 0.07131561857 373 | Ir 0.59259259259 0.85185185185 0.07131561857 374 | Ir 0.70370370370 -0.03703703704 0.07131561857 375 | Ir 0.70370370370 0.07407407407 0.07131561857 376 | Ir 0.70370370370 0.18518518519 0.07131561857 377 | Ir 0.70370370370 0.29629629630 0.07131561857 378 | Ir 0.70370370370 0.40740740741 0.07131561857 379 | Ir 0.70370370370 0.51851851852 0.07131561857 380 | Ir 0.70370370370 0.62962962963 0.07131561857 381 | Ir 0.70370370370 0.74074074074 0.07131561857 382 | Ir 0.70370370370 0.85185185185 0.07131561857 383 | Ir 0.81481481481 -0.03703703704 0.07131561857 384 | Ir 0.81481481481 0.07407407407 0.07131561857 385 | Ir 0.81481481481 0.18518518519 0.07131561857 386 | Ir 0.81481481481 0.29629629630 0.07131561857 387 | Ir 0.81481481481 0.40740740741 0.07131561857 388 | Ir 0.81481481481 0.51851851852 0.07131561857 389 | Ir 0.81481481481 0.62962962963 0.07131561857 390 | Ir 0.81481481481 0.74074074074 0.07131561857 391 | Ir 0.81481481481 0.85185185185 0.07131561857 392 | Ir 0.92592592593 -0.03703703704 0.07131561857 393 | Ir 0.92592592593 0.07407407407 0.07131561857 394 | Ir 0.92592592593 0.18518518519 0.07131561857 395 | Ir 0.92592592593 0.29629629630 0.07131561857 396 | Ir 0.92592592593 0.40740740741 0.07131561857 397 | Ir 0.92592592593 0.51851851852 0.07131561857 398 | Ir 0.92592592593 0.62962962963 0.07131561857 399 | Ir 0.92592592593 0.74074074074 0.07131561857 400 | Ir 0.92592592593 0.85185185185 0.07131561857 401 | Ir -0.03703703704 0.03703703704 0.14263123714 402 | Ir -0.03703703704 0.14814814815 0.14263123714 403 | Ir -0.03703703704 0.25925925926 0.14263123714 404 | Ir -0.03703703704 0.37037037037 0.14263123714 405 | Ir -0.03703703704 0.48148148148 0.14263123714 406 | Ir -0.03703703704 0.59259259259 0.14263123714 407 | Ir -0.03703703704 0.70370370370 0.14263123714 408 | Ir -0.03703703704 0.81481481481 0.14263123714 409 | Ir -0.03703703704 0.92592592593 0.14263123714 410 | Ir 0.07407407407 0.03703703704 0.14263123714 411 | Ir 0.07407407407 0.14814814815 0.14263123714 412 | Ir 0.07407407407 0.25925925926 0.14263123714 413 | Ir 0.07407407407 0.37037037037 0.14263123714 414 | Ir 0.07407407407 0.48148148148 0.14263123714 415 | Ir 0.07407407407 0.59259259259 0.14263123714 416 | Ir 0.07407407407 0.70370370370 0.14263123714 417 | Ir 0.07407407407 0.81481481481 0.14263123714 418 | Ir 0.07407407407 0.92592592593 0.14263123714 419 | Ir 0.18518518519 0.03703703704 0.14263123714 420 | Ir 0.18518518519 0.14814814815 0.14263123714 421 | Ir 0.18518518519 0.25925925926 0.14263123714 422 | Ir 0.18518518519 0.37037037037 0.14263123714 423 | Ir 0.18518518519 0.48148148148 0.14263123714 424 | Ir 0.18518518519 0.59259259259 0.14263123714 425 | Ir 0.18518518519 0.70370370370 0.14263123714 426 | Ir 0.18518518519 0.81481481481 0.14263123714 427 | Ir 0.18518518519 0.92592592593 0.14263123714 428 | Ir 0.29629629630 0.03703703704 0.14263123714 429 | Ir 0.29629629630 0.14814814815 0.14263123714 430 | Ir 0.29629629630 0.25925925926 0.14263123714 431 | Ir 0.29629629630 0.37037037037 0.14263123714 432 | Ir 0.29629629630 0.48148148148 0.14263123714 433 | Ir 0.29629629630 0.59259259259 0.14263123714 434 | Ir 0.29629629630 0.70370370370 0.14263123714 435 | Ir 0.29629629630 0.81481481481 0.14263123714 436 | Ir 0.29629629630 0.92592592593 0.14263123714 437 | Ir 0.40740740741 0.03703703704 0.14263123714 438 | Ir 0.40740740741 0.14814814815 0.14263123714 439 | Ir 0.40740740741 0.25925925926 0.14263123714 440 | Ir 0.40740740741 0.37037037037 0.14263123714 441 | Ir 0.40740740741 0.48148148148 0.14263123714 442 | Ir 0.40740740741 0.59259259259 0.14263123714 443 | Ir 0.40740740741 0.70370370370 0.14263123714 444 | Ir 0.40740740741 0.81481481481 0.14263123714 445 | Ir 0.40740740741 0.92592592593 0.14263123714 446 | Ir 0.51851851852 0.03703703704 0.14263123714 447 | Ir 0.51851851852 0.14814814815 0.14263123714 448 | Ir 0.51851851852 0.25925925926 0.14263123714 449 | Ir 0.51851851852 0.37037037037 0.14263123714 450 | Ir 0.51851851852 0.48148148148 0.14263123714 451 | Ir 0.51851851852 0.59259259259 0.14263123714 452 | Ir 0.51851851852 0.70370370370 0.14263123714 453 | Ir 0.51851851852 0.81481481481 0.14263123714 454 | Ir 0.51851851852 0.92592592593 0.14263123714 455 | Ir 0.62962962963 0.03703703704 0.14263123714 456 | Ir 0.62962962963 0.14814814815 0.14263123714 457 | Ir 0.62962962963 0.25925925926 0.14263123714 458 | Ir 0.62962962963 0.37037037037 0.14263123714 459 | Ir 0.62962962963 0.48148148148 0.14263123714 460 | Ir 0.62962962963 0.59259259259 0.14263123714 461 | Ir 0.62962962963 0.70370370370 0.14263123714 462 | Ir 0.62962962963 0.81481481481 0.14263123714 463 | Ir 0.62962962963 0.92592592593 0.14263123714 464 | Ir 0.74074074074 0.03703703704 0.14263123714 465 | Ir 0.74074074074 0.14814814815 0.14263123714 466 | Ir 0.74074074074 0.25925925926 0.14263123714 467 | Ir 0.74074074074 0.37037037037 0.14263123714 468 | Ir 0.74074074074 0.48148148148 0.14263123714 469 | Ir 0.74074074074 0.59259259259 0.14263123714 470 | Ir 0.74074074074 0.70370370370 0.14263123714 471 | Ir 0.74074074074 0.81481481481 0.14263123714 472 | Ir 0.74074074074 0.92592592593 0.14263123714 473 | Ir 0.85185185185 0.03703703704 0.14263123714 474 | Ir 0.85185185185 0.14814814815 0.14263123714 475 | Ir 0.85185185185 0.25925925926 0.14263123714 476 | Ir 0.85185185185 0.37037037037 0.14263123714 477 | Ir 0.85185185185 0.48148148148 0.14263123714 478 | Ir 0.85185185185 0.59259259259 0.14263123714 479 | Ir 0.85185185185 0.70370370370 0.14263123714 480 | Ir 0.85185185185 0.81481481481 0.14263123714 481 | Ir 0.85185185185 0.92592592593 0.14263123714 482 | Ir 0.00000000000 0.00000000000 0.21394685572 483 | Ir 0.00000000000 0.11111111111 0.21394685572 484 | Ir 0.00000000000 0.22222222222 0.21394685572 485 | Ir 0.00000000000 0.33333333333 0.21394685572 486 | Ir 0.00000000000 0.44444444444 0.21394685572 487 | Ir 0.00000000000 0.55555555556 0.21394685572 488 | Ir 0.00000000000 0.66666666667 0.21394685572 489 | Ir 0.00000000000 0.77777777778 0.21394685572 490 | Ir 0.00000000000 0.88888888889 0.21394685572 491 | Ir 0.11111111111 0.00000000000 0.21394685572 492 | Ir 0.11111111111 0.11111111111 0.21394685572 493 | Ir 0.11111111111 0.22222222222 0.21394685572 494 | Ir 0.11111111111 0.33333333333 0.21394685572 495 | Ir 0.11111111111 0.44444444444 0.21394685572 496 | Ir 0.11111111111 0.55555555556 0.21394685572 497 | Ir 0.11111111111 0.66666666667 0.21394685572 498 | Ir 0.11111111111 0.77777777778 0.21394685572 499 | Ir 0.11111111111 0.88888888889 0.21394685572 500 | Ir 0.22222222222 0.00000000000 0.21394685572 501 | Ir 0.22222222222 0.11111111111 0.21394685572 502 | Ir 0.22222222222 0.22222222222 0.21394685572 503 | Ir 0.22222222222 0.33333333333 0.21394685572 504 | Ir 0.22222222222 0.44444444444 0.21394685572 505 | Ir 0.22222222222 0.55555555556 0.21394685572 506 | Ir 0.22222222222 0.66666666667 0.21394685572 507 | Ir 0.22222222222 0.77777777778 0.21394685572 508 | Ir 0.22222222222 0.88888888889 0.21394685572 509 | Ir 0.33333333333 0.00000000000 0.21394685572 510 | Ir 0.33333333333 0.11111111111 0.21394685572 511 | Ir 0.33333333333 0.22222222222 0.21394685572 512 | Ir 0.33333333333 0.33333333333 0.21394685572 513 | Ir 0.33333333333 0.44444444444 0.21394685572 514 | Ir 0.33333333333 0.55555555556 0.21394685572 515 | Ir 0.33333333333 0.66666666667 0.21394685572 516 | Ir 0.33333333333 0.77777777778 0.21394685572 517 | Ir 0.33333333333 0.88888888889 0.21394685572 518 | Ir 0.44444444444 0.00000000000 0.21394685572 519 | Ir 0.44444444444 0.11111111111 0.21394685572 520 | Ir 0.44444444444 0.22222222222 0.21394685572 521 | Ir 0.44444444444 0.33333333333 0.21394685572 522 | Ir 0.44444444444 0.44444444444 0.21394685572 523 | Ir 0.44444444444 0.55555555556 0.21394685572 524 | Ir 0.44444444444 0.66666666667 0.21394685572 525 | Ir 0.44444444444 0.77777777778 0.21394685572 526 | Ir 0.44444444444 0.88888888889 0.21394685572 527 | Ir 0.55555555556 0.00000000000 0.21394685572 528 | Ir 0.55555555556 0.11111111111 0.21394685572 529 | Ir 0.55555555556 0.22222222222 0.21394685572 530 | Ir 0.55555555556 0.33333333333 0.21394685572 531 | Ir 0.55555555556 0.44444444444 0.21394685572 532 | Ir 0.55555555556 0.55555555556 0.21394685572 533 | Ir 0.55555555556 0.66666666667 0.21394685572 534 | Ir 0.55555555556 0.77777777778 0.21394685572 535 | Ir 0.55555555556 0.88888888889 0.21394685572 536 | Ir 0.66666666667 0.00000000000 0.21394685572 537 | Ir 0.66666666667 0.11111111111 0.21394685572 538 | Ir 0.66666666667 0.22222222222 0.21394685572 539 | Ir 0.66666666667 0.33333333333 0.21394685572 540 | Ir 0.66666666667 0.44444444444 0.21394685572 541 | Ir 0.66666666667 0.55555555556 0.21394685572 542 | Ir 0.66666666667 0.66666666667 0.21394685572 543 | Ir 0.66666666667 0.77777777778 0.21394685572 544 | Ir 0.66666666667 0.88888888889 0.21394685572 545 | Ir 0.77777777778 0.00000000000 0.21394685572 546 | Ir 0.77777777778 0.11111111111 0.21394685572 547 | Ir 0.77777777778 0.22222222222 0.21394685572 548 | Ir 0.77777777778 0.33333333333 0.21394685572 549 | Ir 0.77777777778 0.44444444444 0.21394685572 550 | Ir 0.77777777778 0.55555555556 0.21394685572 551 | Ir 0.77777777778 0.66666666667 0.21394685572 552 | Ir 0.77777777778 0.77777777778 0.21394685572 553 | Ir 0.77777777778 0.88888888889 0.21394685572 554 | Ir 0.88888888889 0.00000000000 0.21394685572 555 | Ir 0.88888888889 0.11111111111 0.21394685572 556 | Ir 0.88888888889 0.22222222222 0.21394685572 557 | Ir 0.88888888889 0.33333333333 0.21394685572 558 | Ir 0.88888888889 0.44444444444 0.21394685572 559 | Ir 0.88888888889 0.55555555556 0.21394685572 560 | Ir 0.88888888889 0.66666666667 0.21394685572 561 | Ir 0.88888888889 0.77777777778 0.21394685572 562 | Ir 0.88888888889 0.88888888889 0.21394685572 563 | Ir 0.03703703704 -0.03703703704 0.28498100299 564 | Ir 0.03703703704 0.07407407407 0.28498100299 565 | Ir 0.03703703704 0.18518518519 0.28498100299 566 | Ir 0.03703703704 0.29629629630 0.28498100299 567 | Ir 0.03703703704 0.40740740741 0.28498100299 568 | Ir 0.03703703704 0.51851851852 0.28498100299 569 | Ir 0.03703703704 0.62962962963 0.28498100299 570 | Ir 0.03703703704 0.74074074074 0.28498100299 571 | Ir 0.03703703704 0.85185185185 0.28498100299 572 | Ir 0.14814814815 -0.03703703704 0.28498100299 573 | Ir 0.14814814815 0.07407407407 0.28498100299 574 | Ir 0.14814814815 0.18518518519 0.28498100299 575 | Ir 0.14814814815 0.29629629630 0.28498100299 576 | Ir 0.14814814815 0.40740740741 0.28498100299 577 | Ir 0.14814814815 0.51851851852 0.28498100299 578 | Ir 0.14814814815 0.62962962963 0.28498100299 579 | Ir 0.14814814815 0.74074074074 0.28498100299 580 | Ir 0.14814814815 0.85185185185 0.28498100299 581 | Ir 0.25925925926 -0.03703703704 0.28498100299 582 | Ir 0.25925925926 0.07407407407 0.28498100299 583 | Ir 0.25925925926 0.18518518519 0.28498100299 584 | Ir 0.25925925926 0.29629629630 0.28498100299 585 | Ir 0.25925925926 0.40740740741 0.28498100299 586 | Ir 0.25925925926 0.51851851852 0.28498100299 587 | Ir 0.25925925926 0.62962962963 0.28498100299 588 | Ir 0.25925925926 0.74074074074 0.28498100299 589 | Ir 0.25925925926 0.85185185185 0.28498100299 590 | Ir 0.37037037037 -0.03703703704 0.28498100299 591 | Ir 0.37037037037 0.07407407407 0.28498100299 592 | Ir 0.37037037037 0.18518518519 0.28498100299 593 | Ir 0.37037037037 0.29629629630 0.28498100299 594 | Ir 0.37037037037 0.40740740741 0.28498100299 595 | Ir 0.37037037037 0.51851851852 0.28498100299 596 | Ir 0.37037037037 0.62962962963 0.28498100299 597 | Ir 0.37037037037 0.74074074074 0.28498100299 598 | Ir 0.37037037037 0.85185185185 0.28498100299 599 | Ir 0.48148148148 -0.03703703704 0.28498100299 600 | Ir 0.48148148148 0.07407407407 0.28498100299 601 | Ir 0.48148148148 0.18518518519 0.28498100299 602 | Ir 0.48148148148 0.29629629630 0.28498100299 603 | Ir 0.48148148148 0.40740740741 0.28498100299 604 | Ir 0.48148148148 0.51851851852 0.28498100299 605 | Ir 0.48148148148 0.62962962963 0.28498100299 606 | Ir 0.48148148148 0.74074074074 0.28498100299 607 | Ir 0.48148148148 0.85185185185 0.28498100299 608 | Ir 0.59259259259 -0.03703703704 0.28498100299 609 | Ir 0.59259259259 0.07407407407 0.28498100299 610 | Ir 0.59259259259 0.18518518519 0.28498100299 611 | Ir 0.59259259259 0.29629629630 0.28498100299 612 | Ir 0.59259259259 0.40740740741 0.28498100299 613 | Ir 0.59259259259 0.51851851852 0.28498100299 614 | Ir 0.59259259259 0.62962962963 0.28498100299 615 | Ir 0.59259259259 0.74074074074 0.28498100299 616 | Ir 0.59259259259 0.85185185185 0.28498100299 617 | Ir 0.70370370370 -0.03703703704 0.28498100299 618 | Ir 0.70370370370 0.07407407407 0.28498100299 619 | Ir 0.70370370370 0.18518518519 0.28498100299 620 | Ir 0.70370370370 0.29629629630 0.28498100299 621 | Ir 0.70370370370 0.40740740741 0.28498100299 622 | Ir 0.70370370370 0.51851851852 0.28498100299 623 | Ir 0.70370370370 0.62962962963 0.28498100299 624 | Ir 0.70370370370 0.74074074074 0.28498100299 625 | Ir 0.70370370370 0.85185185185 0.28498100299 626 | Ir 0.81481481481 -0.03703703704 0.28498100299 627 | Ir 0.81481481481 0.07407407407 0.28498100299 628 | Ir 0.81481481481 0.18518518519 0.28498100299 629 | Ir 0.81481481481 0.29629629630 0.28498100299 630 | Ir 0.81481481481 0.40740740741 0.28498100299 631 | Ir 0.81481481481 0.51851851852 0.28498100299 632 | Ir 0.81481481481 0.62962962963 0.28498100299 633 | Ir 0.81481481481 0.74074074074 0.28498100299 634 | Ir 0.81481481481 0.85185185185 0.28498100299 635 | Ir 0.92592592593 -0.03703703704 0.28498100299 636 | Ir 0.92592592593 0.07407407407 0.28498100299 637 | Ir 0.92592592593 0.18518518519 0.28498100299 638 | Ir 0.92592592593 0.29629629630 0.28498100299 639 | Ir 0.92592592593 0.40740740741 0.28498100299 640 | Ir 0.92592592593 0.51851851852 0.28498100299 641 | Ir 0.92592592593 0.62962962963 0.28498100299 642 | Ir 0.92592592593 0.74074074074 0.28498100299 643 | Ir 0.92592592593 0.85185185185 0.28498100299 644 | Ir -0.03703703704 0.03703703704 0.35477085565 645 | Ir -0.03703703704 0.14814814815 0.35477085565 646 | Ir -0.03703703704 0.25925925926 0.35477085565 647 | Ir -0.03703703704 0.37037037037 0.35477085565 648 | Ir -0.03703703704 0.48148148148 0.35477085565 649 | Ir -0.03703703704 0.59259259259 0.35477085565 650 | Ir -0.03703703704 0.70370370370 0.35477085565 651 | Ir -0.03703703704 0.81481481481 0.35477085565 652 | Ir -0.03703703704 0.92592592593 0.35477085565 653 | Ir 0.07407407407 0.03703703704 0.35477085565 654 | Ir 0.07407407407 0.14814814815 0.35477085565 655 | Ir 0.07407407407 0.25925925926 0.35477085565 656 | Ir 0.07407407407 0.37037037037 0.35477085565 657 | Ir 0.07407407407 0.48148148148 0.35477085565 658 | Ir 0.07407407407 0.59259259259 0.35477085565 659 | Ir 0.07407407407 0.70370370370 0.35477085565 660 | Ir 0.07407407407 0.81481481481 0.35477085565 661 | Ir 0.07407407407 0.92592592593 0.35477085565 662 | Ir 0.18518518519 0.03703703704 0.35477085565 663 | Ir 0.18518518519 0.14814814815 0.35477085565 664 | Ir 0.18518518519 0.25925925926 0.35477085565 665 | Ir 0.18518518519 0.37037037037 0.35477085565 666 | Ir 0.18518518519 0.48148148148 0.35477085565 667 | Ir 0.18518518519 0.59259259259 0.35477085565 668 | Ir 0.18518518519 0.70370370370 0.35477085565 669 | Ir 0.18518518519 0.81481481481 0.35477085565 670 | Ir 0.18518518519 0.92592592593 0.35477085565 671 | Ir 0.29629629630 0.03703703704 0.35477085565 672 | Ir 0.29629629630 0.14814814815 0.35477085565 673 | Ir 0.29629629630 0.25925925926 0.35477085565 674 | Ir 0.29629629630 0.37037037037 0.35477085565 675 | Ir 0.29629629630 0.48148148148 0.35477085565 676 | Ir 0.29629629630 0.59259259259 0.35477085565 677 | Ir 0.29629629630 0.70370370370 0.35477085565 678 | Ir 0.29629629630 0.81481481481 0.35477085565 679 | Ir 0.29629629630 0.92592592593 0.35477085565 680 | Ir 0.40740740741 0.03703703704 0.35477085565 681 | Ir 0.40740740741 0.14814814815 0.35477085565 682 | Ir 0.40740740741 0.25925925926 0.35477085565 683 | Ir 0.40740740741 0.37037037037 0.35477085565 684 | Ir 0.40740740741 0.48148148148 0.35477085565 685 | Ir 0.40740740741 0.59259259259 0.35477085565 686 | Ir 0.40740740741 0.70370370370 0.35477085565 687 | Ir 0.40740740741 0.81481481481 0.35477085565 688 | Ir 0.40740740741 0.92592592593 0.35477085565 689 | Ir 0.51851851852 0.03703703704 0.35477085565 690 | Ir 0.51851851852 0.14814814815 0.35477085565 691 | Ir 0.51851851852 0.25925925926 0.35477085565 692 | Ir 0.51851851852 0.37037037037 0.35477085565 693 | Ir 0.51851851852 0.48148148148 0.35477085565 694 | Ir 0.51851851852 0.59259259259 0.35477085565 695 | Ir 0.51851851852 0.70370370370 0.35477085565 696 | Ir 0.51851851852 0.81481481481 0.35477085565 697 | Ir 0.51851851852 0.92592592593 0.35477085565 698 | Ir 0.62962962963 0.03703703704 0.35477085565 699 | Ir 0.62962962963 0.14814814815 0.35477085565 700 | Ir 0.62962962963 0.25925925926 0.35477085565 701 | Ir 0.62962962963 0.37037037037 0.35477085565 702 | Ir 0.62962962963 0.48148148148 0.35477085565 703 | Ir 0.62962962963 0.59259259259 0.35477085565 704 | Ir 0.62962962963 0.70370370370 0.35477085565 705 | Ir 0.62962962963 0.81481481481 0.35477085565 706 | Ir 0.62962962963 0.92592592593 0.35477085565 707 | Ir 0.74074074074 0.03703703704 0.35477085565 708 | Ir 0.74074074074 0.14814814815 0.35477085565 709 | Ir 0.74074074074 0.25925925926 0.35477085565 710 | Ir 0.74074074074 0.37037037037 0.35477085565 711 | Ir 0.74074074074 0.48148148148 0.35477085565 712 | Ir 0.74074074074 0.59259259259 0.35477085565 713 | Ir 0.74074074074 0.70370370370 0.35477085565 714 | Ir 0.74074074074 0.81481481481 0.35477085565 715 | Ir 0.74074074074 0.92592592593 0.35477085565 716 | Ir 0.85185185185 0.03703703704 0.35477085565 717 | Ir 0.85185185185 0.14814814815 0.35477085565 718 | Ir 0.85185185185 0.25925925926 0.35477085565 719 | Ir 0.85185185185 0.37037037037 0.35477085565 720 | Ir 0.85185185185 0.48148148148 0.35477085565 721 | Ir 0.85185185185 0.59259259259 0.35477085565 722 | Ir 0.85185185185 0.70370370370 0.35477085565 723 | Ir 0.85185185185 0.81481481481 0.35477085565 724 | Ir 0.85185185185 0.92592592593 0.35477085565 725 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | MIT License 2 | 3 | Copyright (c) 2018 Quantum ESPRESSO 4 | 5 | Permission is hereby granted, free of charge, to any person obtaining a copy 6 | of this software and associated documentation files (the "Software"), to deal 7 | in the Software without restriction, including without limitation the rights 8 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell 9 | copies of the Software, and to permit persons to whom the Software is 10 | furnished to do so, subject to the following conditions: 11 | 12 | The above copyright notice and this permission notice shall be included in all 13 | copies or substantial portions of the Software. 14 | 15 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR 16 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, 17 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE 18 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER 19 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, 20 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE 21 | SOFTWARE. 22 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/README.md: -------------------------------------------------------------------------------- 1 | #Biixbiite dielectric tensonr 2 | 3 | The system is 80 atom super-cell of byxbiite LaO. 4 | The test computes the linear response to homogeneous electric field. 5 | 6 | Inputs for Norm Conservig (\_nc ones) and UltraSoft (\_us ones). 7 | 8 | 1. compute the system ground state density with a self consistency run 9 | ``` 10 | pw.x < input_LaO_80-scf > out_scf 11 | ``` 12 | 13 | 2. run phonon 14 | ``` 15 | ph.x < input_ph-epsil > out_ph 16 | ``` 17 | 18 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/input_LaO80_scf: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | prefix='LaO-byx-80' 3 | calculation='scf' 4 | verbosity='low' 5 | restart_mode='from_scratch' 6 | nstep=100 7 | tprnfor=.true. 8 | forc_conv_thr=1.d-5 9 | pseudo_dir='./' 10 | wf_collect=.true. 11 | / 12 | &SYSTEM 13 | ibrav=1 14 | celldm(1)=21.4 15 | nat=80 16 | ntyp=2 17 | ecutwfc=35 18 | ecutrho=300 19 | occupations='fixed' 20 | nspin=1 21 | / 22 | &ELECTRONS 23 | startingpot='file' 24 | conv_thr=1.d-9 25 | / 26 | &IONS 27 | / 28 | &CELL 29 | / 30 | ATOMIC_SPECIES 31 | 'O' 15.999 'O.pbe-n-rrkjus_psl.0.1.UPF' 32 | 'La' 138.91 'La.pbe-nsp-van.UPF' 33 | ATOMIC_POSITIONS alat 34 | La 0.249999988 0.249999988 0.249999988 35 | La 0.250000019 0.750000026 0.749999975 36 | La 0.750000026 0.749999975 0.250000019 37 | La 0.749999975 0.250000019 0.750000026 38 | La -0.028233099 -0.000000006 0.249999996 39 | La 0.528233087 -0.000000016 0.750000015 40 | La 0.249999996 -0.028233099 -0.000000006 41 | La -0.000000006 0.249999996 -0.028233099 42 | La 0.750000015 0.528233087 -0.000000016 43 | La -0.000000016 0.750000015 0.528233087 44 | La 0.028233099 0.000000006 0.750000004 45 | La 0.471766903 0.000000016 0.249999985 46 | La 0.750000004 0.028233099 0.000000006 47 | La 0.000000006 0.750000004 0.028233099 48 | La 0.249999985 0.471766903 0.000000016 49 | La 0.000000016 0.249999985 0.471766903 50 | O 0.390923718 0.147910334 0.377052568 51 | O 0.109076297 -0.147910308 0.877052590 52 | O -0.390923716 0.647910326 0.122947432 53 | O 0.890923717 0.352089648 -0.377052555 54 | O 0.377052568 0.390923718 0.147910334 55 | O 0.147910334 0.377052568 0.390923718 56 | O 0.877052590 0.109076297 -0.147910308 57 | O -0.147910308 0.877052590 0.109076297 58 | O 0.122947432 -0.390923716 0.647910326 59 | O 0.647910326 0.122947432 -0.390923716 60 | O -0.377052555 0.890923717 0.352089648 61 | O 0.352089648 -0.377052555 0.890923717 62 | O -0.390923718 -0.147910334 -0.377052568 63 | O 0.890923703 0.147910308 0.122947410 64 | O 0.390923716 0.352089674 0.877052568 65 | O 0.109076283 0.647910352 0.377052555 66 | O -0.377052568 -0.390923718 -0.147910334 67 | O -0.147910334 -0.377052568 -0.390923718 68 | O 0.122947410 0.890923703 0.147910308 69 | O 0.147910308 0.122947410 0.890923703 70 | O 0.877052568 0.390923716 0.352089674 71 | O 0.352089674 0.877052568 0.390923716 72 | O 0.377052555 0.109076283 0.647910352 73 | O 0.647910352 0.377052555 0.109076283 74 | La 0.750000012 0.750000012 0.750000012 75 | La 0.749999981 1.249999974 1.250000025 76 | La 1.249999974 1.250000025 0.749999981 77 | La 1.250000025 0.749999981 1.249999974 78 | La 0.471766908 0.500000023 0.749999975 79 | La 1.028233117 0.499999997 1.249999983 80 | La 0.749999975 0.471766908 0.500000023 81 | La 0.500000023 0.749999975 0.471766908 82 | La 1.249999983 1.028233117 0.499999997 83 | La 0.499999997 1.249999983 1.028233117 84 | La 0.528233082 0.499999977 1.250000025 85 | La 0.971766883 0.500000003 0.750000017 86 | La 1.250000025 0.528233082 0.499999977 87 | La 0.499999977 1.250000025 0.528233082 88 | La 0.750000017 0.971766883 0.500000003 89 | La 0.500000003 0.750000017 0.971766883 90 | O 0.890923725 0.647910327 0.877052576 91 | O 0.609076270 0.352089648 1.377052580 92 | O 0.109076278 1.147910335 0.622947436 93 | O 1.390923696 0.852089665 0.122947421 94 | O 0.877052576 0.890923725 0.647910327 95 | O 0.647910327 0.877052576 0.890923725 96 | O 1.377052580 0.609076270 0.352089648 97 | O 0.352089648 1.377052580 0.609076270 98 | O 0.622947436 0.109076278 1.147910335 99 | O 1.147910335 0.622947436 0.109076278 100 | O 0.122947421 1.390923696 0.852089665 101 | O 0.852089665 0.122947421 1.390923696 102 | O 0.109076275 0.352089673 0.122947424 103 | O 1.390923720 0.647910352 0.622947420 104 | O 0.890923722 0.852089665 1.377052564 105 | O 0.609076294 1.147910335 0.877052579 106 | O 0.122947424 0.109076275 0.352089673 107 | O 0.352089673 0.122947424 0.109076275 108 | O 0.622947420 1.390923720 0.647910352 109 | O 0.647910352 0.622947420 1.390923720 110 | O 1.377052564 0.890923722 0.852089665 111 | O 0.852089665 1.377052564 0.890923722 112 | O 0.877052579 0.609076294 1.147910335 113 | O 1.147910335 0.877052579 0.609076294 114 | K_POINTS automatic 115 | 2 2 2 0 0 0 116 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/input_LaO80_scf_nc: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | prefix='LaO-byx-80_NC' 3 | calculation='scf' 4 | verbosity='low' 5 | restart_mode='from_scratch' 6 | nstep=100 7 | tprnfor=.true. 8 | forc_conv_thr=1.d-5 9 | pseudo_dir='./' 10 | wf_collect=.true. 11 | / 12 | &SYSTEM 13 | ibrav=1 14 | celldm(1)=21.4 15 | nat=80 16 | ntyp=2 17 | ecutwfc=35 18 | ecutrho=300 19 | occupations='fixed' 20 | nspin=1 21 | / 22 | &ELECTRONS 23 | conv_thr=1.d-9 24 | / 25 | &IONS 26 | / 27 | &CELL 28 | / 29 | ATOMIC_SPECIES 30 | 'O' 15.999 'O_NC.UPF' 31 | 'La' 138.91 'La_NC.UPF' 32 | ATOMIC_POSITIONS alat 33 | La 0.249999988 0.249999988 0.249999988 34 | La 0.250000019 0.750000026 0.749999975 35 | La 0.750000026 0.749999975 0.250000019 36 | La 0.749999975 0.250000019 0.750000026 37 | La -0.028233099 -0.000000006 0.249999996 38 | La 0.528233087 -0.000000016 0.750000015 39 | La 0.249999996 -0.028233099 -0.000000006 40 | La -0.000000006 0.249999996 -0.028233099 41 | La 0.750000015 0.528233087 -0.000000016 42 | La -0.000000016 0.750000015 0.528233087 43 | La 0.028233099 0.000000006 0.750000004 44 | La 0.471766903 0.000000016 0.249999985 45 | La 0.750000004 0.028233099 0.000000006 46 | La 0.000000006 0.750000004 0.028233099 47 | La 0.249999985 0.471766903 0.000000016 48 | La 0.000000016 0.249999985 0.471766903 49 | O 0.390923718 0.147910334 0.377052568 50 | O 0.109076297 -0.147910308 0.877052590 51 | O -0.390923716 0.647910326 0.122947432 52 | O 0.890923717 0.352089648 -0.377052555 53 | O 0.377052568 0.390923718 0.147910334 54 | O 0.147910334 0.377052568 0.390923718 55 | O 0.877052590 0.109076297 -0.147910308 56 | O -0.147910308 0.877052590 0.109076297 57 | O 0.122947432 -0.390923716 0.647910326 58 | O 0.647910326 0.122947432 -0.390923716 59 | O -0.377052555 0.890923717 0.352089648 60 | O 0.352089648 -0.377052555 0.890923717 61 | O -0.390923718 -0.147910334 -0.377052568 62 | O 0.890923703 0.147910308 0.122947410 63 | O 0.390923716 0.352089674 0.877052568 64 | O 0.109076283 0.647910352 0.377052555 65 | O -0.377052568 -0.390923718 -0.147910334 66 | O -0.147910334 -0.377052568 -0.390923718 67 | O 0.122947410 0.890923703 0.147910308 68 | O 0.147910308 0.122947410 0.890923703 69 | O 0.877052568 0.390923716 0.352089674 70 | O 0.352089674 0.877052568 0.390923716 71 | O 0.377052555 0.109076283 0.647910352 72 | O 0.647910352 0.377052555 0.109076283 73 | La 0.750000012 0.750000012 0.750000012 74 | La 0.749999981 1.249999974 1.250000025 75 | La 1.249999974 1.250000025 0.749999981 76 | La 1.250000025 0.749999981 1.249999974 77 | La 0.471766908 0.500000023 0.749999975 78 | La 1.028233117 0.499999997 1.249999983 79 | La 0.749999975 0.471766908 0.500000023 80 | La 0.500000023 0.749999975 0.471766908 81 | La 1.249999983 1.028233117 0.499999997 82 | La 0.499999997 1.249999983 1.028233117 83 | La 0.528233082 0.499999977 1.250000025 84 | La 0.971766883 0.500000003 0.750000017 85 | La 1.250000025 0.528233082 0.499999977 86 | La 0.499999977 1.250000025 0.528233082 87 | La 0.750000017 0.971766883 0.500000003 88 | La 0.500000003 0.750000017 0.971766883 89 | O 0.890923725 0.647910327 0.877052576 90 | O 0.609076270 0.352089648 1.377052580 91 | O 0.109076278 1.147910335 0.622947436 92 | O 1.390923696 0.852089665 0.122947421 93 | O 0.877052576 0.890923725 0.647910327 94 | O 0.647910327 0.877052576 0.890923725 95 | O 1.377052580 0.609076270 0.352089648 96 | O 0.352089648 1.377052580 0.609076270 97 | O 0.622947436 0.109076278 1.147910335 98 | O 1.147910335 0.622947436 0.109076278 99 | O 0.122947421 1.390923696 0.852089665 100 | O 0.852089665 0.122947421 1.390923696 101 | O 0.109076275 0.352089673 0.122947424 102 | O 1.390923720 0.647910352 0.622947420 103 | O 0.890923722 0.852089665 1.377052564 104 | O 0.609076294 1.147910335 0.877052579 105 | O 0.122947424 0.109076275 0.352089673 106 | O 0.352089673 0.122947424 0.109076275 107 | O 0.622947420 1.390923720 0.647910352 108 | O 0.647910352 0.622947420 1.390923720 109 | O 1.377052564 0.890923722 0.852089665 110 | O 0.852089665 1.377052564 0.890923722 111 | O 0.877052579 0.609076294 1.147910335 112 | O 1.147910335 0.877052579 0.609076294 113 | K_POINTS automatic 114 | 2 2 2 0 0 0 115 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/input_LaO80_scf_us: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | prefix='LaO-byx-80' 3 | calculation='scf' 4 | verbosity='low' 5 | restart_mode='from_scratch' 6 | nstep=100 7 | tprnfor=.true. 8 | forc_conv_thr=1.d-5 9 | pseudo_dir='./' 10 | wf_collect=.true. 11 | / 12 | &SYSTEM 13 | ibrav=1 14 | celldm(1)=21.4 15 | nat=80 16 | ntyp=2 17 | ecutwfc=35 18 | ecutrho=300 19 | occupations='fixed' 20 | nspin=1 21 | / 22 | &ELECTRONS 23 | startingpot='file' 24 | conv_thr=1.d-9 25 | / 26 | &IONS 27 | / 28 | &CELL 29 | / 30 | ATOMIC_SPECIES 31 | 'O' 15.999 'O.pbe-n-rrkjus_psl.0.1.UPF' 32 | 'La' 138.91 'La.pbe-nsp-van.UPF' 33 | ATOMIC_POSITIONS alat 34 | La 0.249999988 0.249999988 0.249999988 35 | La 0.250000019 0.750000026 0.749999975 36 | La 0.750000026 0.749999975 0.250000019 37 | La 0.749999975 0.250000019 0.750000026 38 | La -0.028233099 -0.000000006 0.249999996 39 | La 0.528233087 -0.000000016 0.750000015 40 | La 0.249999996 -0.028233099 -0.000000006 41 | La -0.000000006 0.249999996 -0.028233099 42 | La 0.750000015 0.528233087 -0.000000016 43 | La -0.000000016 0.750000015 0.528233087 44 | La 0.028233099 0.000000006 0.750000004 45 | La 0.471766903 0.000000016 0.249999985 46 | La 0.750000004 0.028233099 0.000000006 47 | La 0.000000006 0.750000004 0.028233099 48 | La 0.249999985 0.471766903 0.000000016 49 | La 0.000000016 0.249999985 0.471766903 50 | O 0.390923718 0.147910334 0.377052568 51 | O 0.109076297 -0.147910308 0.877052590 52 | O -0.390923716 0.647910326 0.122947432 53 | O 0.890923717 0.352089648 -0.377052555 54 | O 0.377052568 0.390923718 0.147910334 55 | O 0.147910334 0.377052568 0.390923718 56 | O 0.877052590 0.109076297 -0.147910308 57 | O -0.147910308 0.877052590 0.109076297 58 | O 0.122947432 -0.390923716 0.647910326 59 | O 0.647910326 0.122947432 -0.390923716 60 | O -0.377052555 0.890923717 0.352089648 61 | O 0.352089648 -0.377052555 0.890923717 62 | O -0.390923718 -0.147910334 -0.377052568 63 | O 0.890923703 0.147910308 0.122947410 64 | O 0.390923716 0.352089674 0.877052568 65 | O 0.109076283 0.647910352 0.377052555 66 | O -0.377052568 -0.390923718 -0.147910334 67 | O -0.147910334 -0.377052568 -0.390923718 68 | O 0.122947410 0.890923703 0.147910308 69 | O 0.147910308 0.122947410 0.890923703 70 | O 0.877052568 0.390923716 0.352089674 71 | O 0.352089674 0.877052568 0.390923716 72 | O 0.377052555 0.109076283 0.647910352 73 | O 0.647910352 0.377052555 0.109076283 74 | La 0.750000012 0.750000012 0.750000012 75 | La 0.749999981 1.249999974 1.250000025 76 | La 1.249999974 1.250000025 0.749999981 77 | La 1.250000025 0.749999981 1.249999974 78 | La 0.471766908 0.500000023 0.749999975 79 | La 1.028233117 0.499999997 1.249999983 80 | La 0.749999975 0.471766908 0.500000023 81 | La 0.500000023 0.749999975 0.471766908 82 | La 1.249999983 1.028233117 0.499999997 83 | La 0.499999997 1.249999983 1.028233117 84 | La 0.528233082 0.499999977 1.250000025 85 | La 0.971766883 0.500000003 0.750000017 86 | La 1.250000025 0.528233082 0.499999977 87 | La 0.499999977 1.250000025 0.528233082 88 | La 0.750000017 0.971766883 0.500000003 89 | La 0.500000003 0.750000017 0.971766883 90 | O 0.890923725 0.647910327 0.877052576 91 | O 0.609076270 0.352089648 1.377052580 92 | O 0.109076278 1.147910335 0.622947436 93 | O 1.390923696 0.852089665 0.122947421 94 | O 0.877052576 0.890923725 0.647910327 95 | O 0.647910327 0.877052576 0.890923725 96 | O 1.377052580 0.609076270 0.352089648 97 | O 0.352089648 1.377052580 0.609076270 98 | O 0.622947436 0.109076278 1.147910335 99 | O 1.147910335 0.622947436 0.109076278 100 | O 0.122947421 1.390923696 0.852089665 101 | O 0.852089665 0.122947421 1.390923696 102 | O 0.109076275 0.352089673 0.122947424 103 | O 1.390923720 0.647910352 0.622947420 104 | O 0.890923722 0.852089665 1.377052564 105 | O 0.609076294 1.147910335 0.877052579 106 | O 0.122947424 0.109076275 0.352089673 107 | O 0.352089673 0.122947424 0.109076275 108 | O 0.622947420 1.390923720 0.647910352 109 | O 0.647910352 0.622947420 1.390923720 110 | O 1.377052564 0.890923722 0.852089665 111 | O 0.852089665 1.377052564 0.890923722 112 | O 0.877052579 0.609076294 1.147910335 113 | O 1.147910335 0.877052579 0.609076294 114 | K_POINTS automatic 115 | 2 2 2 0 0 0 116 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/input_ph-epsil: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for cubic byxbiite 80 atoms 2 | &inputph 3 | prefix='LaO-byx-80' 4 | tr2_ph=1.0d-14, 5 | epsil=.true., 6 | fildyn='LaO_80.dynG', 7 | trans=.false. 8 | / 9 | 0.0 0.0 0.0 10 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/input_ph-epsil_nc: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for cubic byxbiite 80 atoms 2 | &inputph 3 | prefix='LaO-byx-80_NC' 4 | tr2_ph=1.0d-14, 5 | epsil=.true., 6 | fildyn='LaO_80_NC.dynG', 7 | trans=.false. 8 | / 9 | 0.0 0.0 0.0 10 | -------------------------------------------------------------------------------- /PHonon/test-3_LaO_80_epsilon/input_ph-epsil_us: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for cubic byxbiite 80 atoms 2 | &inputph 3 | prefix='LaO-byx-80' 4 | tr2_ph=1.0d-14, 5 | epsil=.true., 6 | fildyn='LaO_80.dynG', 7 | trans=.false. 8 | / 9 | 0.0 0.0 0.0 10 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/README.md: -------------------------------------------------------------------------------- 1 | # Small test with Quartz 36 atom cell 2 | 3 | The system is 36 atoms orthorombic super-cell of quartz SiO_2. 4 | linear response to homogeneous electric field using 5 | norm conserving pseudopotentials, ultrasoft pseudopotentials and the PAW method.Tests response to electric field and 1 atomic displacements mode. 6 | 7 | 8 | 9 | ##To run the test: 10 | 11 | * NC pseudopotentials: 12 | 13 | 1. first compute the system ground state density with a self consistency run 14 | ``` 15 | pw.x < input_scf_nc > out_scf_nc 16 | ``` 17 | 18 | 19 | 2. then start the phonon run 20 | ``` 21 | ph.x < input_ph_nc > out_ph_nc 22 | ``` 23 | 24 | 25 | 26 | * US pseudopotentials: 27 | 1. first compute the system ground state density with a self consistency run 28 | ``` 29 | pw.x < input_scf_us > out_scf_us 30 | ``` 31 | 32 | 2. then start the phonon run 33 | ``` 34 | ph.x < input_ph_us > out_ph_us 35 | ``` 36 | 37 | 38 | 39 | 40 | * PAW method: 41 | 1. first compute the system ground state density with a self consistency run 42 | ``` 43 | pw.x < input_scf_paw > out_scf_paw 44 | ``` 45 | 46 | 2. then start the phonon run 47 | ``` 48 | ph.x < input_ph_paw > out_ph_paw 49 | ``` 50 | 51 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/input_ph_nc: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for for SiO2 O.R. 36 atoms supercell 2 | &inputph 3 | prefix='SiO2_OR_36_nc' 4 | tr2_ph=1.0d-14, 5 | epsil=.true., 6 | fildyn='SiO2_36_nc.dynG', 7 | trans=.true. 8 | modunum = 10 9 | / 10 | 0.0 0.0 0.0 11 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/input_ph_paw: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for for SiO2 O.R. 36 atoms supercell 2 | &inputph 3 | prefix='SiO2_OR_36_paw' 4 | tr2_ph=1.0d-14, 5 | epsil=.true., 6 | fildyn='SiO2_36_paw.dynG', 7 | trans=.true. 8 | modenum = 10 9 | / 10 | 0.0 0.0 0.0 11 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/input_ph_us: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for for SiO2 O.R. 36 atoms supercell 2 | &inputph 3 | prefix='SiO2_OR_36_us' 4 | tr2_ph=1.0d-14, 5 | epsil=.true., 6 | fildyn='SiO2_36_us.dynG', 7 | trans=.true. 8 | modenum = 10 9 | / 10 | 0.0 0.0 0.0 11 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/input_scf_nc: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation='scf' 3 | prefix='SiO2_OR_36_nc' 4 | restart_mode='from_scratch' 5 | title="'srtio_bulk'" 6 | tprnfor=.true. 7 | forc_conv_thr=3.d-5 8 | PSEUDO_DIR='./' 9 | verbosity='high' 10 | nstep=350 11 | / 12 | &SYSTEM 13 | IBRAV=8 14 | celldm(1) = 18.572235754766361 15 | celldm(2)= 0.86602540 16 | celldm(3) = 0.54995930 17 | NAT=36 18 | ntyp=2 19 | ECUTWFC=80 20 | occupations='fixed' 21 | / 22 | &ELECTRONS 23 | startingpot='atomic' 24 | conv_thr=1e-10 25 | / 26 | &ions 27 | / 28 | &cell 29 | / 30 | ATOMIC_SPECIES 31 | 'Si' 47.867 'Si.pbe-rrkj.UPF' 32 | 'O' 15.9994 'O.pbe-mt.UPF' 33 | ATOMIC_POSITIONS alat 34 | Si 0.231112137 0.000000000 0.000000000 35 | Si 0.731112134 0.000000000 0.000000000 36 | Si 0.481112129 0.433012700 0.000000000 37 | Si 0.981112104 0.433012700 0.000000000 38 | O 0.133844965 0.744664964 0.059073183 39 | O 0.633844962 0.744664963 0.059073184 40 | O 0.383844973 0.311652309 0.059073153 41 | O 0.883844984 0.311652317 0.059073146 42 | O 0.327987556 0.055269785 0.124234341 43 | O 0.827987560 0.055269791 0.124234346 44 | O 0.077987543 0.488282453 0.124234324 45 | O 0.577987530 0.488282443 0.124234312 46 | Si 0.384440707 0.200167645 0.183336859 47 | Si 0.884440681 0.200167642 0.183336857 48 | Si 0.134440704 0.633180411 0.183336854 49 | Si 0.634440716 0.633180416 0.183336847 50 | O 0.038170734 0.176471768 0.242412008 51 | O 0.538170709 0.176471767 0.242411992 52 | O 0.288170712 0.609484444 0.242411987 53 | O 0.788170717 0.609484446 0.242411992 54 | O 0.038170734 0.689553642 0.307547292 55 | O 0.538170709 0.689553643 0.307547308 56 | O 0.288170712 0.256540956 0.307547313 57 | O 0.788170717 0.256540954 0.307547308 58 | Si 0.384440707 0.665857755 0.366622441 59 | Si 0.884440681 0.665857758 0.366622443 60 | Si 0.134440704 0.232844989 0.366622446 61 | Si 0.634440716 0.232844984 0.366622453 62 | O 0.327987556 0.810755615 0.425724959 63 | O 0.827987560 0.810755609 0.425724954 64 | O 0.077987543 0.377742947 0.425724976 65 | O 0.577987530 0.377742957 0.425724988 66 | O 0.133844965 0.121360446 0.490886117 67 | O 0.633844962 0.121360447 0.490886116 68 | O 0.383844973 0.554373091 0.490886147 69 | O 0.883844984 0.554373083 0.490886154 70 | K_POINTS automatic 71 | 2 4 4 1 1 1 72 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/input_scf_paw: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation='scf' 3 | prefix='SiO2_OR_36_paw' 4 | restart_mode='from_scratch' 5 | title="'srtio_bulk'" 6 | tprnfor=.true. 7 | forc_conv_thr=3.d-5 8 | PSEUDO_DIR='./' 9 | verbosity='high' 10 | nstep=350 11 | / 12 | &SYSTEM 13 | IBRAV=8 14 | celldm(1) = 18.572235754766361 15 | celldm(2)= 0.86602540 16 | celldm(3) = 0.54995930 17 | NAT=36 18 | ntyp=2 19 | ECUTWFC=40 20 | ecutrho=250 21 | occupations='fixed' 22 | / 23 | &ELECTRONS 24 | startingpot='atomic' 25 | conv_thr=1e-10 26 | / 27 | &ions 28 | / 29 | &cell 30 | / 31 | ATOMIC_SPECIES 32 | 'Si' 47.867 'Si.pbesol-n-kjpaw_psl.0.1.UPF' 33 | 'O' 15.9994 'O.pbesol-n-kjpaw_psl.0.1.UPF' 34 | ATOMIC_POSITIONS alat 35 | Si 0.233755371 0.000000000 0.000000000 36 | Si 0.733755376 0.000000000 0.000000000 37 | Si 0.483753717 0.433012700 0.000000000 38 | Si 0.983753757 0.433012700 0.000000000 39 | O 0.137851190 0.748447515 0.063368438 40 | O 0.637851174 0.748447436 0.063368485 41 | O 0.387844525 0.315435502 0.063356477 42 | O 0.887844507 0.315435497 0.063356465 43 | O 0.329254654 0.060592832 0.119955732 44 | O 0.829254716 0.060592904 0.119955804 45 | O 0.079256933 0.493595442 0.119956519 46 | O 0.579256955 0.493595448 0.119956532 47 | Si 0.383118930 0.202443930 0.183318244 48 | Si 0.883118922 0.202443847 0.183318208 49 | Si 0.133121293 0.635441433 0.183321217 50 | Si 0.633121263 0.635441494 0.183321170 51 | O 0.032898540 0.178179225 0.246680876 52 | O 0.532898554 0.178179212 0.246680914 53 | O 0.282899364 0.611173256 0.246683762 54 | O 0.782899373 0.611173251 0.246683759 55 | O 0.032898540 0.687846185 0.303278424 56 | O 0.532898554 0.687846198 0.303278386 57 | O 0.282899364 0.254852144 0.303275538 58 | O 0.782899373 0.254852149 0.303275541 59 | Si 0.383118930 0.663581470 0.366641056 60 | Si 0.883118922 0.663581553 0.366641092 61 | Si 0.133121293 0.230583967 0.366638083 62 | Si 0.633121263 0.230583906 0.366638130 63 | O 0.329254654 0.805432568 0.430003568 64 | O 0.829254716 0.805432496 0.430003496 65 | O 0.079256933 0.372429958 0.430002781 66 | O 0.579256955 0.372429952 0.430002768 67 | O 0.137851190 0.117577895 0.486590862 68 | O 0.637851174 0.117577974 0.486590815 69 | O 0.387844525 0.550589898 0.486602823 70 | O 0.887844507 0.550589903 0.486602835 71 | K_POINTS automatic 72 | 2 4 4 1 1 1 73 | -------------------------------------------------------------------------------- /PHonon/test_1_Quartz36/input_scf_us: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation='scf' 3 | prefix='SiO2_OR_36_us' 4 | restart_mode='from_scratch' 5 | title="'srtio_bulk'" 6 | tprnfor=.true. 7 | forc_conv_thr=3.d-5 8 | PSEUDO_DIR='./' 9 | verbosity='high' 10 | nstep=350 11 | / 12 | &SYSTEM 13 | IBRAV=8 14 | celldm(1) = 18.572235754766361 15 | celldm(2)= 0.86602540 16 | celldm(3) = 0.54995930 17 | NAT=36 18 | ntyp=2 19 | ECUTWFC=40 20 | ecutrho=250 21 | occupations='fixed' 22 | / 23 | &ELECTRONS 24 | startingpot='atomic' 25 | conv_thr=1e-10 26 | / 27 | &ions 28 | / 29 | &cell 30 | / 31 | ATOMIC_SPECIES 32 | 'Si' 47.867 'Si.pbesol-n-rrkjus_psl.0.1.UPF' 33 | 'O' 15.9994 'O.pbesol-n-rrkjus_psl.0.1.UPF' 34 | ATOMIC_POSITIONS alat 35 | Si 0.235573307 0.000000000 0.000000000 36 | Si 0.735573191 0.000000000 0.000000000 37 | Si 0.483738698 0.433012700 0.000000000 38 | Si 0.983738842 0.433012700 0.000000000 39 | O 0.139931863 0.746819086 0.059277001 40 | O 0.639931907 0.746819156 0.059276964 41 | O 0.389956525 0.315534967 0.066482696 42 | O 0.889956492 0.315534936 0.066482720 43 | O 0.329520032 0.059591002 0.121208426 44 | O 0.829520068 0.059591027 0.121208460 45 | O 0.078099586 0.495117908 0.119598054 46 | O 0.578099671 0.495118016 0.119598146 47 | Si 0.383023057 0.201279195 0.184917379 48 | Si 0.883023134 0.201279187 0.184917447 49 | Si 0.132511005 0.636855939 0.181401616 50 | Si 0.632510781 0.636855875 0.181401648 51 | O 0.031067477 0.175725548 0.250837208 52 | O 0.531067622 0.175725586 0.250837310 53 | O 0.281234324 0.613980850 0.246304158 54 | O 0.781234441 0.613980839 0.246304223 55 | O 0.031067477 0.690299862 0.299122092 56 | O 0.531067622 0.690299824 0.299121990 57 | O 0.281234324 0.252044550 0.303655142 58 | O 0.781234441 0.252044561 0.303655077 59 | Si 0.383023057 0.664746205 0.365041921 60 | Si 0.883023134 0.664746213 0.365041853 61 | Si 0.132511005 0.229169461 0.368557684 62 | Si 0.632510781 0.229169525 0.368557652 63 | O 0.329520032 0.806434398 0.428750874 64 | O 0.829520068 0.806434373 0.428750840 65 | O 0.078099586 0.370907492 0.430361246 66 | O 0.578099671 0.370907384 0.430361154 67 | O 0.139931863 0.119206324 0.490682299 68 | O 0.639931907 0.119206254 0.490682336 69 | O 0.389956525 0.550490433 0.483476604 70 | O 0.889956492 0.550490464 0.483476580 71 | K_POINTS automatic 72 | 2 4 4 1 1 1 73 | -------------------------------------------------------------------------------- /PHonon/test_2_Quartz144/README.md: -------------------------------------------------------------------------------- 1 | # Large Quartz test 2 | 3 | * 144 atoms orthorombic super-cell of quartz SiO_2. 4 | 5 | * The benchmark computes the linear response to an atomic translation at Gamma point using: 6 | * norm conserving and ultrasoft pseudopotentials. 7 | * ecutrho=320 in both cases. 8 | * ecutwfc=40 Ry for USpp and 80 Ry for NCpp 9 | 10 | 11 | 12 | 13 | ## To run the test: 14 | 15 | 1. NC pseudopotentials: 16 | * Compute the system ground state density with a self consistency run 17 | ``` 18 | pw.x < input_scf_nc > out_scf_nc 19 | ``` 20 | 21 | * phonon run 22 | ``` 23 | ph.x < input_ph-G10_nc > out_ph_nc 24 | ``` 25 | 26 | 27 | 2. USPP pseudopotentials 28 | 29 | * Compute the system ground state density with a self consistency run 30 | ``` 31 | pw.x < input_scf_us > out_scf_us 32 | ``` 33 | 34 | * start the phonon run 35 | ``` 36 | ph.x < input_ph-G10_us > out_ph_us 37 | ``` 38 | 39 | 40 | 41 | -------------------------------------------------------------------------------- /PHonon/test_2_Quartz144/input_ph-G10_nc: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for for SiO2 O.R. 36 atoms supercell 2 | &inputph 3 | prefix='SiO2_OR_144_nc' 4 | tr2_ph=1.0d-14, 5 | epsil=.false., 6 | fildyn='SiO2_144_nc.dynG', 7 | trans=.true. 8 | modenum=10 9 | / 10 | 0.0 0.0 0.0 11 | -------------------------------------------------------------------------------- /PHonon/test_2_Quartz144/input_ph-G10_us: -------------------------------------------------------------------------------- 1 | Dielectric contant and Born Charges for for SiO2 O.R. 36 atoms supercell 2 | &inputph 3 | prefix='SiO2_OR_144_us' 4 | tr2_ph=1.0d-14, 5 | epsil=.false., 6 | fildyn='SiO2_144-2.dynG', 7 | trans=.true. 8 | modenum=10 9 | / 10 | 0.0 0.0 0.0 11 | -------------------------------------------------------------------------------- /PHonon/test_2_Quartz144/input_scf_nc: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation='scf' 3 | prefix='SiO2_OR_144_nc' 4 | restart_mode='from_scratch' 5 | title="'srtio_bulk'" 6 | tprnfor=.true. 7 | forc_conv_thr=3.d-5 8 | PSEUDO_DIR='./' 9 | verbosity='high' 10 | nstep=350 11 | / 12 | &SYSTEM 13 | IBRAV=8 14 | celldm(1) = 18.572235754766361 15 | celldm(2)= 1.73205081 16 | celldm(3) = 1.09991860 17 | NAT=144 18 | ntyp=2 19 | ECUTWFC=80 20 | occupations='fixed' 21 | / 22 | &ELECTRONS 23 | startingpot='atomic' 24 | conv_thr=1e-10 25 | / 26 | &ions 27 | / 28 | &cell 29 | / 30 | ATOMIC_SPECIES 31 | 'Si' 47.867 'Si.pbe-rrkj.UPF' 32 | 'O' 15.9994 'O.pbe-mt.UPF' 33 | ATOMIC_POSITIONS alat 34 | Si 0.231111034 0.000000000 0.000000000 35 | Si 0.231110999 0.866025400 0.000000000 36 | Si 0.731111000 0.000000000 0.000000000 37 | Si 0.731110945 0.866025400 0.000000000 38 | Si 0.481111001 0.433012545 0.000000003 39 | Si 0.481111001 1.299038265 -0.000000003 40 | Si 0.981111008 0.433012532 0.000000002 41 | Si 0.981111008 1.299038278 -0.000000002 42 | O 0.133845090 0.744664007 0.059074534 43 | O 0.133845047 1.610689282 0.059074628 44 | O 0.633845102 0.744664019 0.059074530 45 | O 0.633845054 1.610689297 0.059074617 46 | O 0.383845102 0.311651313 0.059074532 47 | O 0.383845024 1.177676522 0.059074663 48 | O 0.883845107 0.311651316 0.059074526 49 | O 0.883845026 1.177676525 0.059074665 50 | O 0.327987114 0.055270761 0.124234232 51 | O 0.327987062 0.921296080 0.124234172 52 | O 0.827987117 0.055270768 0.124234242 53 | O 0.827987088 0.921296110 0.124234196 54 | O 0.077987153 0.488283518 0.124234271 55 | O 0.077987059 1.354308777 0.124234173 56 | O 0.577987156 0.488283523 0.124234276 57 | O 0.577987069 1.354308792 0.124234184 58 | Si 0.384441606 0.200166433 0.183335658 59 | Si 0.384441649 1.066192036 0.183335657 60 | Si 0.884441608 0.200166425 0.183335668 61 | Si 0.884441609 1.066192029 0.183335666 62 | Si 0.134441619 0.633179064 0.183335673 63 | Si 0.134441643 1.499204720 0.183335660 64 | Si 0.634441571 0.633179070 0.183335668 65 | Si 0.634441610 1.499204705 0.183335658 66 | O 0.038170712 0.176470506 0.242414415 67 | O 0.038170686 1.042495902 0.242414388 68 | O 0.538170731 0.176470511 0.242414427 69 | O 0.538170687 1.042495903 0.242414390 70 | O 0.288170694 0.609483213 0.242414404 71 | O 0.288170689 1.475508605 0.242414392 72 | O 0.788170738 0.609483215 0.242414430 73 | O 0.788170713 1.475508608 0.242414404 74 | O 0.038170716 0.689554902 0.307544886 75 | O 0.038170730 1.555580301 0.307544870 76 | O 0.538170721 0.689554899 0.307544884 77 | O 0.538170738 1.555580300 0.307544865 78 | O 0.288170701 0.256542193 0.307544895 79 | O 0.288170720 1.122567594 0.307544872 80 | O 0.788170721 0.256542193 0.307544884 81 | O 0.788170772 1.122567591 0.307544837 82 | Si 0.384441636 0.665858788 0.366623683 83 | Si 0.384441607 1.531884382 0.366623668 84 | Si 0.884441606 0.665858796 0.366623676 85 | Si 0.884441600 1.531884383 0.366623658 86 | Si 0.134441639 0.232846103 0.366623654 87 | Si 0.134441610 1.098871729 0.366623685 88 | Si 0.634441608 0.232846113 0.366623653 89 | Si 0.634441562 1.098871720 0.366623687 90 | O 0.327987074 0.810754703 0.425725114 91 | O 0.327987121 1.676780040 0.425725058 92 | O 0.827987099 0.810754677 0.425725088 93 | O 0.827987126 1.676780035 0.425725052 94 | O 0.077987060 0.377742024 0.425725123 95 | O 0.077987162 1.243767279 0.425725016 96 | O 0.577987075 0.377742011 0.425725111 97 | O 0.577987158 1.243767283 0.425725019 98 | O 0.133845050 0.121361522 0.490884676 99 | O 0.133845080 0.987386831 0.490884739 100 | O 0.633845058 0.121361513 0.490884682 101 | O 0.633845096 0.987386817 0.490884748 102 | O 0.383845028 0.554374281 0.490884638 103 | O 0.383845095 1.420399507 0.490884753 104 | O 0.883845029 0.554374282 0.490884634 105 | O 0.883845098 1.420399504 0.490884753 106 | Si 0.231111019 0.000000000 0.549959300 107 | Si 0.231111007 0.866025400 0.549959300 108 | Si 0.731110999 0.000000000 0.549959300 109 | Si 0.731110952 0.866025400 0.549959300 110 | Si 0.481111001 0.433012562 0.549959296 111 | Si 0.481111001 1.299038248 0.549959304 112 | Si 0.981111004 0.433012547 0.549959285 113 | Si 0.981111004 1.299038263 0.549959315 114 | O 0.133845080 0.744663979 0.609033861 115 | O 0.133845050 1.610689288 0.609033924 116 | O 0.633845096 0.744663993 0.609033852 117 | O 0.633845058 1.610689297 0.609033918 118 | O 0.383845095 0.311651293 0.609033847 119 | O 0.383845028 1.177676529 0.609033962 120 | O 0.883845098 0.311651296 0.609033847 121 | O 0.883845029 1.177676528 0.609033966 122 | O 0.327987121 0.055270770 0.674193542 123 | O 0.327987074 0.921296097 0.674193486 124 | O 0.827987126 0.055270775 0.674193548 125 | O 0.827987099 0.921296123 0.674193512 126 | O 0.077987162 0.488283531 0.674193584 127 | O 0.077987060 1.354308786 0.674193477 128 | O 0.577987158 0.488283527 0.674193581 129 | O 0.577987075 1.354308799 0.674193489 130 | Si 0.384441607 0.200166428 0.733294932 131 | Si 0.384441636 1.066192022 0.733294917 132 | Si 0.884441600 0.200166427 0.733294942 133 | Si 0.884441606 1.066192014 0.733294924 134 | Si 0.134441610 0.633179071 0.733294915 135 | Si 0.134441639 1.499204707 0.733294946 136 | Si 0.634441562 0.633179080 0.733294913 137 | Si 0.634441608 1.499204697 0.733294947 138 | O 0.038170730 0.176470509 0.792373730 139 | O 0.038170716 1.042495908 0.792373714 140 | O 0.538170738 0.176470510 0.792373735 141 | O 0.538170721 1.042495911 0.792373716 142 | O 0.288170720 0.609483216 0.792373728 143 | O 0.288170701 1.475508607 0.792373705 144 | O 0.788170772 0.609483219 0.792373763 145 | O 0.788170721 1.475508607 0.792373716 146 | O 0.038170686 0.689554908 0.857504212 147 | O 0.038170712 1.555580304 0.857504185 148 | O 0.538170687 0.689554907 0.857504210 149 | O 0.538170731 1.555580299 0.857504173 150 | O 0.288170689 0.256542195 0.857504208 151 | O 0.288170694 1.122567597 0.857504196 152 | O 0.788170713 0.256542192 0.857504196 153 | O 0.788170738 1.122567595 0.857504170 154 | Si 0.384441649 0.665858774 0.916582943 155 | Si 0.384441606 1.531884377 0.916582942 156 | Si 0.884441609 0.665858781 0.916582934 157 | Si 0.884441608 1.531884385 0.916582932 158 | Si 0.134441643 0.232846090 0.916582940 159 | Si 0.134441619 1.098871736 0.916582927 160 | Si 0.634441610 0.232846105 0.916582942 161 | Si 0.634441571 1.098871730 0.916582932 162 | O 0.327987062 0.810754720 0.975684428 163 | O 0.327987114 1.676780049 0.975684368 164 | O 0.827987088 0.810754690 0.975684404 165 | O 0.827987117 1.676780042 0.975684358 166 | O 0.077987059 0.377742033 0.975684427 167 | O 0.077987153 1.243767292 0.975684329 168 | O 0.577987069 0.377742018 0.975684416 169 | O 0.577987156 1.243767287 0.975684324 170 | O 0.133845047 0.121361528 1.040843972 171 | O 0.133845090 0.987386803 1.040844066 172 | O 0.633845054 0.121361513 1.040843983 173 | O 0.633845102 0.987386791 1.040844070 174 | O 0.383845024 0.554374288 1.040843937 175 | O 0.383845102 1.420399487 1.040844068 176 | O 0.883845026 0.554374285 1.040843935 177 | O 0.883845107 1.420399484 1.040844074 178 | K_POINTS automatic 179 | 2 2 2 1 1 1 180 | -------------------------------------------------------------------------------- /PHonon/test_2_Quartz144/input_scf_us: -------------------------------------------------------------------------------- 1 | &CONTROL 2 | calculation='scf' 3 | prefix='SiO2_OR_144_us' 4 | restart_mode='from_scratch' 5 | title="'srtio_bulk'" 6 | tprnfor=.true. 7 | forc_conv_thr=3.d-5 8 | PSEUDO_DIR='./' 9 | verbosity='high' 10 | nstep=350 11 | / 12 | &SYSTEM 13 | IBRAV=8 14 | celldm(1) = 18.572235754766361 15 | celldm(2)= 1.73205081 16 | celldm(3) = 1.09991860 17 | NAT=144 18 | ntyp=2 19 | ECUTWFC=40 20 | ecutrho=320 21 | occupations='fixed' 22 | / 23 | &ELECTRONS 24 | startingpot='atomic' 25 | conv_thr=1e-10 26 | / 27 | &ions 28 | / 29 | &cell 30 | / 31 | ATOMIC_SPECIES 32 | 'Si' 47.867 'Si.pbesol-n-rrkjus_psl.0.1.UPF' 33 | 'O' 15.9994 'O.pbesol-n-rrkjus_psl.0.1.UPF' 34 | ATOMIC_POSITIONS alat 35 | Si 0.233601868 0.000000000 0.000000000 36 | Si 0.233601845 0.866025400 0.000000000 37 | Si 0.733601864 0.000000000 0.000000000 38 | Si 0.733601728 0.866025400 0.000000000 39 | Si 0.483601829 0.433012448 -0.000000013 40 | Si 0.483601829 1.299038362 0.000000013 41 | Si 0.983601824 0.433012402 -0.000000008 42 | Si 0.983601824 1.299038408 0.000000008 43 | O 0.137559296 0.748772963 0.063661402 44 | O 0.137559245 1.614798169 0.063661531 45 | O 0.637559323 0.748772995 0.063661381 46 | O 0.637559250 1.614798182 0.063661530 47 | O 0.387559329 0.315760340 0.063661343 48 | O 0.387559202 1.181785370 0.063661596 49 | O 0.887559353 0.315760373 0.063661319 50 | O 0.887559206 1.181785354 0.063661595 51 | O 0.329181031 0.060932946 0.119717024 52 | O 0.329180940 0.926958189 0.119716890 53 | O 0.829181009 0.060932954 0.119717019 54 | O 0.829180966 0.926958251 0.119716938 55 | O 0.079181090 0.493945757 0.119717078 56 | O 0.079180907 1.359970843 0.119716864 57 | O 0.579181047 0.493945746 0.119717064 58 | O 0.579180897 1.359970857 0.119716868 59 | Si 0.383211588 0.202531838 0.183352811 60 | Si 0.383211665 1.068557542 0.183352751 61 | Si 0.883211569 0.202531838 0.183352820 62 | Si 0.883211571 1.068557541 0.183352762 63 | Si 0.133211595 0.635544480 0.183352777 64 | Si 0.133211642 1.501570276 0.183352798 65 | Si 0.633211512 0.635544498 0.183352766 66 | Si 0.633211645 1.501570248 0.183352800 67 | O 0.033247210 0.178558252 0.246257187 68 | O 0.033247184 1.044583592 0.246257146 69 | O 0.533247202 0.178558269 0.246257167 70 | O 0.533247166 1.044583601 0.246257129 71 | O 0.283247177 0.611570956 0.246257171 72 | O 0.283247193 1.477596286 0.246257127 73 | O 0.783247242 0.611570948 0.246257220 74 | O 0.783247184 1.477596284 0.246257139 75 | O 0.033247223 0.687467200 0.303702100 76 | O 0.033247290 1.553492557 0.303702038 77 | O 0.533247229 0.687467210 0.303702102 78 | O 0.533247266 1.553492556 0.303702056 79 | O 0.283247256 0.254454488 0.303702106 80 | O 0.283247222 1.120479833 0.303702084 81 | O 0.783247248 0.254454511 0.303702102 82 | O 0.783247309 1.120479832 0.303702017 83 | Si 0.383211654 0.663493252 0.366606631 84 | Si 0.383211585 1.529518964 0.366606582 85 | Si 0.883211558 0.663493250 0.366606603 86 | Si 0.883211566 1.529518988 0.366606564 87 | Si 0.133211616 0.230480549 0.366606578 88 | Si 0.133211587 1.096506331 0.366606601 89 | Si 0.633211624 0.230480589 0.366606602 90 | Si 0.633211495 1.096506332 0.366606604 91 | O 0.329180954 0.805092580 0.430242374 92 | O 0.329181021 1.671117833 0.430242256 93 | O 0.829180965 0.805092521 0.430242327 94 | O 0.829181037 1.671117826 0.430242254 95 | O 0.079180946 0.372079948 0.430242393 96 | O 0.079181131 1.238105015 0.430242179 97 | O 0.579180949 0.372079922 0.430242386 98 | O 0.579181096 1.238105016 0.430242183 99 | O 0.137559221 0.117252663 0.486297731 100 | O 0.137559292 0.983277872 0.486297870 101 | O 0.637559238 0.117252660 0.486297721 102 | O 0.637559298 0.983277824 0.486297896 103 | O 0.387559189 0.550265486 0.486297652 104 | O 0.387559341 1.416290506 0.486297906 105 | O 0.887559178 0.550265476 0.486297661 106 | O 0.887559374 1.416290466 0.486297952 107 | Si 0.233601850 0.000000000 0.549959300 108 | Si 0.233601855 0.866025400 0.549959300 109 | Si 0.733601869 0.000000000 0.549959300 110 | Si 0.733601712 0.866025400 0.549959300 111 | Si 0.483601847 0.433012445 0.549959296 112 | Si 0.483601847 1.299038365 0.549959304 113 | Si 0.983601830 0.433012386 0.549959282 114 | Si 0.983601830 1.299038424 0.549959318 115 | O 0.137559292 0.748772938 0.613620730 116 | O 0.137559221 1.614798147 0.613620869 117 | O 0.637559298 0.748772986 0.613620704 118 | O 0.637559238 1.614798150 0.613620879 119 | O 0.387559341 0.315760294 0.613620694 120 | O 0.387559189 1.181785324 0.613620948 121 | O 0.887559374 0.315760334 0.613620648 122 | O 0.887559178 1.181785334 0.613620939 123 | O 0.329181021 0.060932977 0.669676344 124 | O 0.329180954 0.926958220 0.669676226 125 | O 0.829181037 0.060932984 0.669676346 126 | O 0.829180965 0.926958279 0.669676273 127 | O 0.079181131 0.493945795 0.669676421 128 | O 0.079180946 1.359970862 0.669676207 129 | O 0.579181096 0.493945794 0.669676417 130 | O 0.579180949 1.359970888 0.669676214 131 | Si 0.383211585 0.202531846 0.733312018 132 | Si 0.383211654 1.068557558 0.733311969 133 | Si 0.883211566 0.202531822 0.733312036 134 | Si 0.883211558 1.068557560 0.733311997 135 | Si 0.133211587 0.635544469 0.733311999 136 | Si 0.133211616 1.501570261 0.733312022 137 | Si 0.633211495 0.635544468 0.733311996 138 | Si 0.633211624 1.501570221 0.733311998 139 | O 0.033247290 0.178558253 0.796216562 140 | O 0.033247223 1.044583610 0.796216500 141 | O 0.533247266 0.178558254 0.796216544 142 | O 0.533247229 1.044583600 0.796216498 143 | O 0.283247222 0.611570977 0.796216516 144 | O 0.283247256 1.477596312 0.796216494 145 | O 0.783247309 0.611570978 0.796216583 146 | O 0.783247248 1.477596289 0.796216498 147 | O 0.033247184 0.687467218 0.853661454 148 | O 0.033247210 1.553492558 0.853661413 149 | O 0.533247166 0.687467209 0.853661471 150 | O 0.533247202 1.553492541 0.853661433 151 | O 0.283247193 0.254454514 0.853661473 152 | O 0.283247177 1.120479854 0.853661429 153 | O 0.783247184 0.254454516 0.853661461 154 | O 0.783247242 1.120479862 0.853661380 155 | Si 0.383211665 0.663493268 0.916565849 156 | Si 0.383211588 1.529518972 0.916565789 157 | Si 0.883211571 0.663493269 0.916565838 158 | Si 0.883211569 1.529518972 0.916565780 159 | Si 0.133211642 0.230480534 0.916565802 160 | Si 0.133211595 1.096506320 0.916565823 161 | Si 0.633211645 0.230480562 0.916565800 162 | Si 0.633211512 1.096506302 0.916565834 163 | O 0.329180940 0.805092611 0.980201710 164 | O 0.329181031 1.671117864 0.980201576 165 | O 0.829180966 0.805092549 0.980201662 166 | O 0.829181009 1.671117856 0.980201581 167 | O 0.079180907 0.372079967 0.980201736 168 | O 0.079181090 1.238105053 0.980201522 169 | O 0.579180897 0.372079953 0.980201732 170 | O 0.579181047 1.238105064 0.980201536 171 | O 0.137559245 0.117252641 1.036257069 172 | O 0.137559296 0.983277847 1.036257198 173 | O 0.637559250 0.117252628 1.036257070 174 | O 0.637559323 0.983277815 1.036257219 175 | O 0.387559202 0.550265440 1.036257004 176 | O 0.387559329 1.416290460 1.036257257 177 | O 0.887559206 0.550265456 1.036257005 178 | O 0.887559353 1.416290427 1.036257281 179 | K_POINTS automatic 180 | 2 2 2 1 1 1 181 | -------------------------------------------------------------------------------- /PHonon/test_4_CrI3_2D/README.md: -------------------------------------------------------------------------------- 1 | #Phonons of magnetic 2D material 2 | 3 | Spin polarized benchmark small many q points, possible testing the image 4 | parallelization. 5 | 6 | 7 | 1. compute the system ground state density with a self consistency run 8 | ``` 9 | pw.x < input_scf > out_scf 10 | ``` 11 | 12 | 2. run phonon 13 | ``` 14 | ph.x < input_ph > out_ph 15 | ``` 16 | 17 | -------------------------------------------------------------------------------- /PHonon/test_4_CrI3_2D/input_ph: -------------------------------------------------------------------------------- 1 | phonons CrI3_mono at gamma 2 | &inputph 3 | tr2_ph = 1.0d-14, 4 | prefix ='CrI3hex', 5 | outdir = './', 6 | fildyn = 'cri3.dyn' 7 | epsil = .true. 8 | zeu = .true. 9 | trans= .true. 10 | ldisp=.true. 11 | nq1 = 4 12 | nq2 = 4 13 | nq3 = 1 14 | / 15 | 0.0 0.0 0.0 16 | -------------------------------------------------------------------------------- /PHonon/test_4_CrI3_2D/input_scf: -------------------------------------------------------------------------------- 1 | &control 2 | calculation='scf' 3 | restart_mode='from_scratch', 4 | prefix='CrI3hex' 5 | pseudo_dir = './' 6 | outdir='./' 7 | verbosity='high' 8 | forc_conv_thr = 1.d-6 9 | tprnfor = .true. 10 | tstress = .true. 11 | / 12 | &system 13 | ibrav = 4, 14 | celldm(1) = 12.959747, 15 | celldm(3) = 3, 16 | !assume_isolated = '2D' 17 | nat = 8, 18 | ntyp = 2, 19 | nbnd = 64, 20 | ecutwfc = 80.0, 21 | occupations = 'fixed', 22 | smearing = 'gauss', 23 | degauss = 0.001, 24 | starting_magnetization(1) = 1.0 25 | / 26 | &electrons 27 | electron_maxstep = 50 28 | conv_thr = 1.d-11 29 | mixing_beta = 0.7 30 | / 31 | &ions 32 | / 33 | ATOMIC_SPECIES 34 | Cr 51.996 Cr_fr_lda.upf 35 | I 126.9045 I_fr_lda.upf 36 | ATOMIC_POSITIONS {crystal} 37 | I -0.000000000 0.646231455 -0.074475069 38 | I 0.646231455 0.000000000 -0.074475069 39 | I 0.353768545 0.353768545 -0.074475069 40 | Cr 0.333333333 0.666666667 0.000000000 41 | Cr 0.666666667 0.333333333 0.000000000 42 | I -0.000000000 0.353768545 0.074475069 43 | I 0.353768545 -0.000000000 0.074475069 44 | I 0.646231455 0.646231455 0.074475069 45 | K_POINTS {automatic} 46 | 8 8 1 0 0 0 47 | -------------------------------------------------------------------------------- /PSIWAT/psiwat.in: -------------------------------------------------------------------------------- 1 | snapshot deisa 2 | starting structure 3 | &CONTROL 4 | calculation = 'scf', 5 | restart_mode='from_scratch', 6 | prefix='ser', 7 | nstep=2000, 8 | tprnfor = .true., 9 | pseudo_dir = './', 10 | outdir = './', 11 | max_seconds = 21400 12 | !disk_io = 'none' 13 | / 14 | &SYSTEM 15 | ibrav=8, 16 | celldm(1)=19.197998 17 | celldm(2)=2.0207698 18 | celldm(3)=3.2144896 19 | nat=586 20 | ntyp=5 21 | ecutwfc=25.0, 22 | ecutrho=200.0, 23 | occupations='smearing', 24 | smearing='gaussian', 25 | degauss=0.004, 26 | / 27 | &ELECTRONS 28 | diagonalization = 'david' 29 | electron_maxstep = 5, 30 | mixing_mode = 'plain', 31 | mixing_beta = 0.3, 32 | conv_thr = 1.0d-8, 33 | / 34 | ATOMIC_SPECIES 35 | Au 196.96654 Au.pbe-van_ak.UPF 36 | O 15.999 O.pbe-van_bm.UPF 37 | C 12.01 C.pbe-van_bm.UPF 38 | N 14.01 N.pbe-van_bm.UPF 39 | H 2.008 H.pbe-van_bm.UPF 40 | ATOMIC_POSITIONS (angstrom) 41 | N 2.427420 5.361463 19.019363 42 | H 1.506816 5.272603 18.739481 43 | C 3.072931 6.765422 18.854154 44 | H 4.140863 6.662127 19.293635 45 | C 3.361068 7.228558 17.348539 46 | H 3.789167 6.343562 16.776181 47 | H 4.116256 8.022482 17.314936 48 | O 2.243203 7.794037 16.582291 49 | H 1.958272 7.144472 15.829325 50 | C 2.142876 7.774034 19.591562 51 | O 0.925679 7.620361 19.670462 52 | N 2.798214 8.861281 20.042315 53 | H 3.811434 8.737665 20.103329 54 | C 2.198683 10.064047 20.524924 55 | H 1.115156 10.050183 20.324895 56 | C 2.396770 10.265029 22.061972 57 | H 1.691567 11.114199 22.326348 58 | H 3.469025 10.509773 22.304864 59 | O 2.003125 9.078402 22.813615 60 | H 2.726733 8.477469 23.039573 61 | C 2.847586 11.260993 19.792543 62 | O 4.081690 11.306237 19.527796 63 | N 1.965422 12.247590 19.626011 64 | H 0.937770 11.850125 19.716924 65 | C 2.186226 13.372038 18.724558 66 | H 3.280882 13.542116 18.617717 67 | C 1.663860 12.939066 17.369389 68 | H 0.653539 12.511544 17.362245 69 | H 2.364881 12.138156 17.006744 70 | O 1.663928 13.975724 16.317014 71 | H 2.589692 14.259468 16.256318 72 | C 1.612344 14.597083 19.321840 73 | O 0.393377 14.799176 19.486943 74 | N 2.507257 15.597810 19.632202 75 | H 3.495791 15.402438 19.391850 76 | C 2.056292 16.954091 19.829480 77 | H 1.131582 17.052094 19.318189 78 | C 2.026060 17.331182 21.394415 79 | H 1.444225 16.432640 21.751874 80 | H 1.413363 18.270471 21.444740 81 | O 3.286665 17.496391 22.018738 82 | H 3.676113 16.556837 22.150027 83 | C 2.992517 18.025568 19.184730 84 | O 4.241893 18.024404 19.016029 85 | N 2.317843 19.173406 18.798802 86 | H 1.311004 19.178433 18.966709 87 | C 2.897604 20.439145 18.354028 88 | H 3.913470 20.531803 18.772290 89 | C 3.215639 20.589378 16.848096 90 | H 3.935161 19.803444 16.567686 91 | H 3.632520 21.583331 16.741097 92 | O 12.255581 20.510319 15.962942 93 | H 11.991257 19.495622 15.872188 94 | C 1.986467 0.995842 18.883258 95 | O 0.715717 0.999129 18.904214 96 | N 2.666565 2.064452 19.318295 97 | H 3.743689 2.007274 19.391057 98 | C 2.014688 3.218105 19.956853 99 | H 0.985343 3.221614 19.570765 100 | C 1.911911 2.965968 21.462467 101 | H 1.995489 3.855658 22.096791 102 | H 2.730601 2.302110 21.748328 103 | O 0.635711 2.322034 21.798494 104 | H 0.103621 3.031814 22.263800 105 | C 3.005053 4.417750 19.642045 106 | O 4.227876 4.263500 19.897426 107 | N 7.179450 3.282130 19.624159 108 | H 6.167664 3.318014 19.175787 109 | C 7.763503 1.962448 19.767672 110 | H 8.815719 2.065891 19.503877 111 | C 7.854045 1.486913 21.226295 112 | H 6.978733 0.891552 21.593015 113 | H 7.917864 2.277107 21.935181 114 | O 8.972249 0.587487 21.282018 115 | H 9.797924 1.091152 21.066272 116 | C 7.045833 0.871512 19.021744 117 | O 5.783587 0.837174 18.901991 118 | N 7.863094 20.453326 18.532837 119 | H 8.851015 20.685476 18.761230 120 | C 7.445521 19.274479 17.869249 121 | H 6.399761 19.358724 17.944181 122 | C 7.774722 19.448366 16.406128 123 | H 8.829689 19.651200 16.276532 124 | H 7.211942 20.322673 16.002313 125 | O 7.494999 18.212473 15.684383 126 | H 7.679628 18.262322 14.726308 127 | C 8.121544 17.945133 18.515745 128 | O 9.371778 17.734362 18.397368 129 | N 7.222631 17.186293 19.114667 130 | H 6.274663 17.543488 19.090008 131 | C 7.369689 16.080737 20.050305 132 | H 8.467838 15.868113 20.352994 133 | C 6.663661 16.496670 21.362082 134 | H 5.575144 16.634944 21.207986 135 | H 7.202575 17.387592 21.683504 136 | O 6.751134 15.544681 22.426257 137 | H 7.715401 15.430749 22.723337 138 | C 6.779551 14.806108 19.394443 139 | O 5.567101 14.696727 19.169596 140 | N 7.659043 13.830517 19.132289 141 | H 8.666014 14.046898 19.339621 142 | C 7.402604 12.535092 18.573266 143 | H 6.274928 12.510432 18.549559 144 | C 7.746940 12.508527 16.976951 145 | H 7.245703 11.634380 16.541756 146 | H 8.818259 12.302254 16.786976 147 | O 7.311004 13.657318 16.339663 148 | H 7.978719 14.344877 16.319343 149 | C 7.952578 11.418582 19.490912 150 | O 9.149788 11.570455 19.850858 151 | N 7.207179 10.339801 19.633790 152 | H 6.265562 10.365308 19.252677 153 | C 7.844044 9.214983 20.266104 154 | H 8.952987 9.174342 20.185245 155 | C 7.396783 9.144972 21.771136 156 | H 6.317686 8.838791 21.685303 157 | H 7.625758 10.203379 22.096051 158 | O 8.070479 8.228861 22.602526 159 | H 8.688875 8.675645 23.248810 160 | C 7.234908 7.864152 19.704171 161 | O 5.934932 7.823670 19.491494 162 | N 7.993483 6.780557 19.579761 163 | H 9.029136 6.674880 19.596113 164 | C 7.309998 5.634888 19.036878 165 | H 6.277256 5.587263 19.417092 166 | C 7.163787 5.804860 17.518087 167 | H 6.623021 6.750499 17.364679 168 | H 6.519937 4.978222 17.116760 169 | O 8.415555 5.861270 16.840953 170 | H 8.579759 6.786378 16.499739 171 | C 8.051217 4.346480 19.359465 172 | O 9.278696 4.243571 19.234314 173 | Au 3.306187 11.937651 5.978801 174 | Au 3.873872 11.119332 13.345685 175 | Au 8.502393 10.324561 5.776443 176 | Au 9.369926 10.077012 13.795856 177 | Au 5.337914 13.948048 5.656479 178 | Au 3.023342 13.767175 13.459194 179 | Au 10.101830 15.216908 5.456767 180 | Au 8.367559 12.615950 13.131422 181 | Au 4.246005 16.861379 5.531911 182 | Au 2.460721 16.373001 12.837040 183 | Au 9.138993 18.082719 5.496297 184 | Au 7.845314 15.385874 12.593143 185 | Au 3.446181 19.428946 5.291823 186 | Au 1.811378 19.327873 13.013415 187 | Au 11.044295 20.075177 4.842430 188 | Au 6.604764 20.703363 13.096813 189 | Au 5.633936 0.786791 5.307010 190 | Au 5.979700 3.007609 13.048341 191 | Au 10.433519 2.141685 5.387339 192 | Au 8.640085 2.295416 13.390030 193 | Au 4.966273 3.414605 5.640762 194 | Au 5.092053 5.798298 13.675469 195 | Au 9.760829 4.898777 5.689817 196 | Au 10.613968 4.177165 13.713146 197 | Au 3.615343 8.944203 5.952765 198 | Au 4.524257 8.563354 13.696953 199 | Au 8.961031 7.521405 6.241008 200 | Au 9.765803 7.175376 13.573814 201 | Au 4.001700 13.363942 8.250558 202 | Au 9.355373 11.235857 8.250822 203 | Au 3.196070 16.307913 8.335014 204 | Au 7.530559 17.560210 8.513241 205 | Au 2.416370 18.214220 10.573010 206 | Au 7.132724 19.647443 10.454686 207 | Au 1.985525 -1.594527 7.953372 208 | Au 6.757220 -0.149838 7.847536 209 | Au 3.834216 4.331869 8.139960 210 | Au 10.536549 2.960433 10.735467 211 | Au 4.391031 6.159091 5.870266 212 | Au 10.859876 8.446247 8.592723 213 | Au 5.259713 9.997847 8.315435 214 | Au 7.863041 9.078772 8.602672 215 | Au 2.168626 12.850482 10.693768 216 | Au 7.947127 11.342380 10.605289 217 | Au -1.616466 14.678629 7.842033 218 | Au 3.930065 14.888819 10.515488 219 | Au -0.540724 18.229143 10.462094 220 | Au 5.682038 16.990233 10.516864 221 | Au 1.282752 20.803430 10.736525 222 | Au 6.115328 22.699895 9.189529 223 | Au 1.251652 1.636692 13.218154 224 | Au 7.935538 3.619269 10.867867 225 | Au 4.545265 6.803682 11.243636 226 | Au 10.026423 5.737125 10.228039 227 | Au 3.437783 9.665789 10.739171 228 | Au 9.210590 8.528323 11.391382 229 | Au 2.382440 10.880356 8.385180 230 | Au 6.005577 11.120020 6.099135 231 | Au 1.113447 13.985355 7.949032 232 | Au 6.785425 12.583406 8.245848 233 | Au 0.177986 16.754961 8.141812 234 | Au 6.002614 15.541611 7.977449 235 | Au -0.666271 19.550445 7.694657 236 | Au 4.706897 18.503150 8.142552 237 | Au 1.111441 1.132529 7.796418 238 | Au 4.044426 0.615623 7.981471 239 | Au 0.636917 3.973770 8.114982 240 | Au 7.762127 4.168513 8.264581 241 | Au 3.440249 7.642163 8.804394 242 | Au 6.149513 6.632281 8.706814 243 | Au 0.529870 12.264101 5.935990 244 | Au 1.057613 11.927703 13.132745 245 | Au 8.014809 13.216566 5.445390 246 | Au 5.796393 13.187726 13.062734 247 | Au 2.568493 14.665241 5.604514 248 | Au 0.336057 14.522205 12.972034 249 | Au 7.148917 16.113175 5.435018 250 | Au 4.974306 15.915369 12.840692 251 | Au 1.648910 17.398493 5.493651 252 | Au -0.097544 17.204603 12.804073 253 | Au 6.352452 18.709265 5.713577 254 | Au 4.482590 18.828277 12.447460 255 | Au 2.885465 1.431318 5.349397 256 | Au -0.794538 -0.245149 12.649924 257 | Au 8.348984 0.298603 5.107892 258 | Au 4.034054 1.068318 13.253450 259 | Au 2.304677 4.167205 5.584775 260 | Au 3.168199 3.549783 13.588101 261 | Au 7.823670 2.994898 5.605942 262 | Au 7.959510 5.138155 13.399661 263 | Au 1.618969 6.803417 6.251803 264 | Au 2.286844 6.208834 13.409610 265 | Au 7.053347 5.477723 5.923449 266 | Au 7.170719 7.730377 13.811467 267 | Au 1.125168 9.662878 5.848517 268 | Au 1.782702 9.214877 13.325788 269 | Au 6.415848 8.259765 6.404576 270 | Au 6.515704 10.501518 13.597203 271 | Au 4.857887 11.855153 10.468074 272 | Au 1.322974 15.645912 10.247724 273 | Au 4.430699 20.509102 10.449023 274 | Au 2.883480 2.383720 9.738709 275 | Au 5.164059 4.035594 10.661805 276 | Au 7.350110 6.624767 11.106579 277 | Au 6.200314 9.134442 11.024027 278 | Au 9.413477 13.839672 10.457702 279 | Au 6.895124 14.150034 10.518981 280 | Au 7.375405 18.074358 12.581607 281 | Au -1.416141 1.256155 9.186513 282 | Au 12.577215 4.997061 10.396264 283 | Au 11.678566 7.553155 11.142404 284 | Au 10.784575 10.576925 10.612962 285 | O 8.178642 8.722848 16.779568 286 | H 7.814198 8.882607 15.913834 287 | H 8.924147 9.327697 16.833703 288 | O 9.511004 15.333486 16.787664 289 | H 10.359010 14.946287 16.459522 290 | H 9.757707 15.928916 17.530100 291 | O 4.729975 14.395943 16.760729 292 | H 4.860295 14.468864 17.770717 293 | H 5.450788 13.879995 16.402953 294 | O 15.400109 12.700619 31.311351 295 | H 14.521834 12.305800 31.585835 296 | H 15.422864 12.576262 30.339941 297 | O 10.639210 -1.334881 33.509711 298 | H 10.360492 -1.276174 32.526553 299 | H 11.044348 -0.411982 33.517543 300 | O 3.718257 -5.619489 -0.369993 301 | H 4.414919 -6.340493 -0.733984 302 | H 3.669700 -5.662141 0.586106 303 | O 1.128253 17.984081 16.129262 304 | H 0.207791 17.698960 16.321407 305 | H 1.720434 17.244767 16.311723 306 | O 0.775260 9.945723 16.555091 307 | H 1.591029 9.367703 16.362365 308 | H 0.709558 10.552742 15.843771 309 | O 0.391134 4.348777 16.752686 310 | H -0.435163 4.846399 16.739986 311 | H 0.792945 4.752354 15.974584 312 | O 9.575564 1.539720 16.208163 313 | H 10.412404 0.996948 16.210491 314 | H 9.891324 2.458472 16.530431 315 | O 5.094858 3.185984 16.562341 316 | H 5.717863 2.539716 16.084653 317 | H 4.310708 3.153710 15.970403 318 | O 3.968584 9.605833 3.038746 319 | H 3.550196 10.500512 3.272849 320 | H 4.874297 9.644145 3.501808 321 | O 6.780980 15.751536 26.443663 322 | H 6.740657 14.948827 25.840560 323 | H 6.638102 16.434068 25.712764 324 | O 3.289698 11.255860 27.530011 325 | H 4.060185 11.766939 27.851168 326 | H 2.524666 11.886903 27.768193 327 | O 7.338098 5.427398 25.915068 328 | H 6.388648 5.785122 26.008256 329 | H 7.524209 5.250007 24.913389 330 | O 5.837405 10.278787 24.477612 331 | H 6.292497 9.912703 25.287676 332 | H 6.106861 9.792738 23.700939 333 | O -1.984419 9.349076 29.941259 334 | H -1.400160 9.890900 29.417585 335 | H -2.859307 9.336323 29.323127 336 | O 8.721737 8.950765 2.089027 337 | H 9.507512 8.372533 2.073485 338 | H 8.379253 8.798997 1.206693 339 | O 11.368310 6.218465 22.519604 340 | H 10.722873 5.469574 22.451499 341 | H 10.967564 7.052342 22.131982 342 | O 8.018196 11.922305 31.449466 343 | H 7.043134 11.800383 31.482063 344 | H 8.328241 11.055354 31.122435 345 | O 8.720202 14.598830 30.812760 346 | H 8.534567 13.594240 30.929126 347 | H 9.664942 14.731388 31.111851 348 | O 1.000568 2.949516 2.615987 349 | H 1.715079 3.304377 3.193901 350 | H 0.590265 3.735757 2.133869 351 | O 4.717174 -3.581459 30.341052 352 | H 5.419566 -3.896727 31.009297 353 | H 3.883392 -3.681638 30.784661 354 | O 9.628958 0.375113 28.207675 355 | H 10.262965 1.095576 28.113375 356 | H 9.767496 -0.240855 27.491328 357 | O 4.504561 -4.430804 2.372973 358 | H 4.091454 -3.530833 2.205652 359 | H 5.437029 -4.363086 2.070500 360 | O 4.983710 16.770731 15.272842 361 | H 5.857037 17.249107 15.503405 362 | H 5.025890 15.928863 15.852556 363 | O 7.420385 5.203466 2.828610 364 | H 8.331522 5.527624 2.709593 365 | H 7.440970 4.396725 2.208356 366 | O 0.987196 17.823264 24.248425 367 | H 2.004067 17.605825 24.581542 368 | H 1.111129 18.760754 23.865883 369 | O 3.000513 8.092439 -0.429382 370 | H 3.399137 7.158019 -0.273413 371 | H 2.327786 7.939719 -1.189188 372 | O 7.728048 1.877700 2.191110 373 | H 8.524195 1.765297 1.703500 374 | H 7.883097 1.535058 3.060617 375 | O 10.535861 0.242974 24.318859 376 | H 10.024835 0.833501 23.702950 377 | H 9.882275 -0.218361 24.857190 378 | O 4.949292 6.912322 2.323034 379 | H 5.829308 6.841465 2.660728 380 | H 4.711051 7.831185 2.505902 381 | O 11.332273 13.230431 29.075049 382 | H 11.581727 13.655254 29.944222 383 | H 11.441865 13.979322 28.441253 384 | O 11.308089 14.793461 -1.357789 385 | H 12.109316 14.865323 -0.743970 386 | H 11.499863 15.638292 -1.858544 387 | O 5.215262 6.529780 -3.754648 388 | H 4.848574 5.622241 -3.687374 389 | H 6.205606 6.374149 -3.959281 390 | O 11.312217 17.316206 27.509637 391 | H 11.637502 16.457193 27.299289 392 | H 10.323661 17.060614 27.579700 393 | O 5.596735 19.816568 27.674000 394 | H 4.635728 19.413070 27.709507 395 | H 6.206294 19.176158 28.151952 396 | O 2.726410 0.285322 30.255061 397 | H 2.842062 -0.208626 29.413722 398 | H 2.609658 1.139032 29.845848 399 | O 10.707103 9.283776 26.598024 400 | H 11.664173 9.035856 26.399741 401 | H 10.405895 9.458034 25.666990 402 | O 6.858293 -4.592108 -0.620989 403 | H 7.162887 -3.710515 -0.561727 404 | H 7.639146 -5.099007 -1.053147 405 | O 5.330506 5.233873 22.290682 406 | H 4.880483 5.009227 21.429764 407 | H 5.198862 4.423936 22.870395 408 | O 8.380047 5.326220 -0.011882 409 | H 8.622304 5.079528 -0.893383 410 | H 8.114136 6.272811 0.000492 411 | O 4.801646 15.301841 28.027649 412 | H 5.604831 15.548543 27.359669 413 | H 4.979259 15.874358 28.824219 414 | O 9.771836 9.402047 24.110892 415 | H 10.645348 9.245040 23.535465 416 | H 9.523281 10.314771 23.890490 417 | O 2.002628 1.054708 33.559083 418 | H 1.512806 1.709655 34.184464 419 | H 2.108019 1.546456 32.739547 420 | O 6.043254 13.534231 25.139771 421 | H 5.987373 13.226674 24.258797 422 | H 6.380869 12.712049 25.614919 423 | O 3.952862 3.174543 26.269299 424 | H 3.426860 3.839005 25.709007 425 | H 3.266869 2.505378 26.584583 426 | O 6.166711 9.398819 27.512971 427 | H 6.991857 8.884088 27.361891 428 | H 5.423218 8.750471 27.534085 429 | O 6.826383 19.961245 25.220682 430 | H 6.500728 19.958123 26.210296 431 | H 7.299626 20.806129 25.223328 432 | O 2.014630 4.244063 31.666852 433 | H 1.418173 4.471736 30.895576 434 | H 1.490882 4.675628 32.426909 435 | O 13.086230 -2.475352 1.762175 436 | H 12.392955 -2.498763 1.032446 437 | H 12.648918 -2.126847 2.590549 438 | O 9.504866 3.911735 30.259294 439 | H 9.073269 3.373720 30.949341 440 | H 8.758144 4.389783 29.708474 441 | O 11.513463 17.295092 -2.423297 442 | H 11.600618 17.304406 -3.436592 443 | H 10.847917 17.928464 -2.184834 444 | O 9.345901 19.366450 30.682371 445 | H 9.676107 19.942406 29.936972 446 | H 8.528058 19.713219 31.144184 447 | O 3.338292 17.730393 25.297201 448 | H 4.135095 17.291070 24.979272 449 | H 3.509894 18.345456 26.036408 450 | O 4.303135 3.918498 29.534956 451 | H 4.553309 3.594572 30.439161 452 | H 4.815902 3.337641 28.903066 453 | O 8.513717 18.902256 22.536643 454 | H 8.654478 19.778467 22.032496 455 | H 9.391622 18.477962 22.554265 456 | O 8.841542 11.681953 1.585663 457 | H 8.467097 11.726880 0.676727 458 | H 8.681678 10.720809 1.886024 459 | O 3.141470 11.581568 32.512318 460 | H 2.880840 10.637358 32.702028 461 | H 2.481311 12.087990 32.975295 462 | O 3.759919 20.107351 21.573065 463 | H 4.304506 20.219007 20.770092 464 | H 3.556032 19.127103 21.669534 465 | O 4.933343 6.668107 26.079642 466 | H 4.069419 6.467072 25.691068 467 | H 4.758190 6.991275 26.991732 468 | O -0.795925 15.805512 23.534036 469 | H -0.525419 15.155524 24.194767 470 | H -0.062769 16.536623 23.635850 471 | O 8.977435 13.616889 21.908510 472 | H 9.790198 14.109605 21.711180 473 | H 9.002888 12.982776 21.150041 474 | O 4.719418 21.158243 23.691255 475 | H 5.213944 20.392365 24.021355 476 | H 4.302214 20.876986 22.815731 477 | O 5.322357 9.129150 31.060574 478 | H 5.110532 9.003418 30.113876 479 | H 4.444309 9.054377 31.501167 480 | O 2.850264 19.506629 27.491804 481 | H 2.111210 18.810179 27.334533 482 | H 2.668237 20.326959 26.828798 483 | O 5.386810 3.431819 31.978008 484 | H 4.907207 3.113397 32.790030 485 | H 5.210811 4.488559 32.137925 486 | O 10.516599 4.905185 33.875108 487 | H 9.609325 5.159502 33.498069 488 | H 10.754041 5.749773 34.337820 489 | O 6.164965 12.628756 22.504999 490 | H 5.347810 13.121050 22.269144 491 | H 6.801935 13.197093 22.014134 492 | O 9.029929 15.474141 28.048604 493 | H 8.077993 15.544998 27.797986 494 | H 9.016012 15.170447 29.037371 495 | O 5.539690 12.460161 34.697237 496 | H 5.960068 13.365212 34.582353 497 | H 5.195952 12.202557 33.799382 498 | O 7.023872 14.748640 34.572563 499 | H 7.837799 14.103308 34.703852 500 | H 6.941374 14.878923 33.557548 501 | O 6.109825 17.270433 24.538679 502 | H 6.429765 16.842011 23.683317 503 | H 6.357003 18.276821 24.495392 504 | O 4.137487 5.611446 32.469402 505 | H 3.403651 5.059260 32.016532 506 | H 3.980972 5.349027 33.430017 507 | O 9.731301 14.063249 25.672229 508 | H 9.366221 14.572212 26.528543 509 | H 9.402417 13.213232 25.726840 510 | O 4.062645 15.110808 22.806047 511 | H 4.999633 15.094563 23.240608 512 | H 3.431755 14.897127 23.506837 513 | O 8.043279 5.573874 28.556984 514 | H 7.900507 5.542230 27.509637 515 | H 8.908960 6.092732 28.683299 516 | O -0.230257 11.192835 28.520947 517 | H 0.413089 10.873847 27.825873 518 | H 0.204530 12.081799 28.887985 519 | O 7.677088 5.646477 23.319825 520 | H 7.932363 6.567510 22.987555 521 | H 6.815747 5.364585 22.675447 522 | O 11.564687 12.784387 1.568645 523 | H 10.610317 12.423383 1.556722 524 | H 11.453401 13.818135 1.670908 525 | O 7.831820 8.106251 -0.345149 526 | H 6.910999 8.217801 -0.412410 527 | H 8.214944 8.501123 -1.191675 528 | O 5.592343 3.296159 23.968120 529 | H 5.312514 2.359277 23.758354 530 | H 4.827370 3.495029 24.539049 531 | O 13.351295 4.751364 35.082742 532 | H 14.075685 4.023740 35.239855 533 | H 13.786067 5.578954 35.456606 534 | O 7.509392 11.899074 26.985487 535 | H 8.425027 11.902726 27.418037 536 | H 7.124257 11.024768 27.307174 537 | O 3.560647 12.075766 24.890529 538 | H 3.339657 11.943472 25.880830 539 | H 4.227865 11.361325 24.662824 540 | O 7.579984 2.136150 25.609363 541 | H 6.793045 2.617749 25.248517 542 | H 7.313544 2.123259 26.618450 543 | O 4.948911 -0.146885 -0.785965 544 | H 4.772478 -0.443161 0.137142 545 | H 4.160861 -0.355643 -1.287514 546 | O -4.066159 22.603108 28.592968 547 | H -3.901929 22.379584 29.559775 548 | H -4.768213 21.994184 28.323829 549 | O 4.803483 2.581675 34.937483 550 | H 5.757393 2.269937 34.851810 551 | H 4.371425 1.685974 34.894091 552 | O 4.467524 -0.338988 2.103013 553 | H 3.837623 -1.093015 1.908292 554 | H 5.185014 -0.833957 2.594618 555 | O 2.655426 21.491519 25.465162 556 | H 3.370048 21.373936 24.777761 557 | H 1.765594 21.462255 25.015785 558 | O 3.261694 12.103707 3.349987 559 | H 4.156855 12.291565 2.950543 560 | H 2.529715 12.600393 2.897207 561 | O 1.973089 5.499419 29.024883 562 | H 2.797886 4.885674 28.987893 563 | H 1.622520 5.778666 28.045059 564 | O 7.184160 18.663015 -0.495073 565 | H 7.223107 18.545167 0.501950 566 | H 6.401084 19.277918 -0.678659 567 | O 3.129521 8.634528 27.155089 568 | H 3.116085 9.543337 27.554723 569 | H 2.710238 8.028250 27.807723 570 | O 7.553208 -2.462589 -4.123972 571 | H 8.179172 -1.972608 -4.619482 572 | H 7.774139 -2.166975 -3.170924 573 | O 1.445701 -5.317859 34.813815 574 | H 0.911153 -5.175436 35.619592 575 | H 2.373031 -5.224491 35.097612 576 | O -2.218903 18.257083 2.016265 577 | H -1.347195 18.645076 1.776987 578 | H -2.315022 18.428113 2.947325 579 | O 2.378010 14.943641 27.076876 580 | H 2.271926 14.319530 26.285280 581 | H 3.293201 15.236117 27.232878 582 | O 0.983888 2.721319 27.923560 583 | H 1.909525 2.876818 28.124223 584 | H 0.488790 3.138348 28.648056 585 | O 9.814646 4.002843 25.801877 586 | H 8.960237 3.744922 26.130972 587 | H 10.469503 3.524980 26.415405 588 | O 4.347041 7.816685 23.126623 589 | H 4.689429 7.697779 24.053688 590 | H 4.371690 6.878349 22.828802 591 | O -3.074513 1.555352 31.263831 592 | H -3.677669 0.858066 31.526937 593 | H -3.300747 2.410078 31.680981 594 | O 1.148452 7.691323 1.657054 595 | H 1.806557 7.883150 2.332332 596 | H 1.648408 7.912572 0.817409 597 | O 1.576021 7.991896 -2.714615 598 | H 1.476383 7.025248 -2.954766 599 | H 0.604828 8.268338 -2.710910 600 | O 2.078068 14.117226 23.966480 601 | H 2.642064 13.268267 24.041041 602 | H 1.373251 14.058328 24.643509 603 | O 2.567763 5.618325 24.983611 604 | H 1.956389 6.092997 25.672652 605 | H 2.257040 6.045318 24.157618 606 | O 7.902518 8.027139 26.217175 607 | H 7.730324 7.073456 25.883318 608 | H 8.711894 8.503557 25.914645 609 | O 10.877763 6.471147 26.852770 610 | H 10.660694 7.426364 26.822448 611 | H 10.254551 5.827562 26.374447 612 | O 8.845987 11.665813 23.867947 613 | H 7.945752 11.722700 24.295628 614 | H 8.874351 12.433649 23.295907 615 | O 9.706747 4.197077 23.037139 616 | H 8.817465 4.635120 23.029466 617 | H 9.816921 4.227039 23.969814 618 | O -0.943713 2.045782 32.622228 619 | H -0.061078 1.651382 32.610004 620 | H -1.659510 1.512684 32.148509 621 | O -0.837788 18.935806 26.115626 622 | H -0.139797 18.581522 25.482096 623 | H -1.717761 18.914797 25.659370 624 | O 5.346275 12.553507 28.441994 625 | H 5.184220 13.510842 28.328062 626 | H 6.242119 12.381419 28.118032 627 | K_POINTS {automatic} 628 | 4 2 1 1 1 1 629 | -------------------------------------------------------------------------------- /other-inputs/CuO/1526990.in: -------------------------------------------------------------------------------- 1 | &control 2 | calculation='scf', 3 | restart_mode='from_scratch', 4 | prefix='CuOSC', 5 | forc_conv_thr = 1.0D-3, 6 | pseudo_dir = './', 7 | outdir='./out', 8 | disk_io='low', 9 | wf_collect=.true. 10 | / 11 | &system 12 | ibrav = 0, nat=64, ntyp=2, 13 | ecutwfc = 70, 14 | ecutrho = 700, 15 | smearing='mp', 16 | occupations='smearing', 17 | degauss=0.01, 18 | nspin=1, 19 | / 20 | &electrons 21 | mixing_beta = 0.5, 22 | conv_thr = 1.0d-10, 23 | startingpot='atomic', 24 | startingwfc='atomic', 25 | electron_maxstep=30 26 | / 27 | 28 | &ions 29 | / 30 | 31 | &cell 32 | cell_dynamics = bfgs, 33 | press = 0 34 | / 35 | 36 | ATOMIC_SPECIES 37 | O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF 38 | Cu 1.0 Cu.pbe-dn-kjpaw_psl.0.2.UPF 39 | 40 | CELL_PARAMETERS angstrom 41 | 9.3660001755 0.0000000000 0.0000000000 42 | 0.0000000000 6.8406000137 0.0000000000 43 | -1.7280819494 0.0000000000 10.1022633844 44 | 45 | ATOMIC_POSITIONS crystal 46 | O 0.000000000 0.208500000 0.125000000 47 | O 0.000000000 0.791500000 0.875000000 48 | O 0.000000000 0.791500000 0.375000000 49 | O 0.250000000 0.458500000 0.125000000 50 | O 0.250000000 0.041500000 0.875000000 51 | O 0.250000000 0.041500000 0.375000000 52 | O 0.000000000 0.208500000 0.625000000 53 | O 0.250000000 0.458500000 0.625000000 54 | O 0.000000000 0.708500000 0.125000000 55 | O 0.000000000 0.291500000 0.875000000 56 | O 0.000000000 0.291500000 0.375000000 57 | O 0.250000000 0.958500000 0.125000000 58 | O 0.250000000 0.541500000 0.875000000 59 | O 0.250000000 0.541500000 0.375000000 60 | O 0.000000000 0.708500000 0.625000000 61 | O 0.250000000 0.958500000 0.625000000 62 | O 0.500000000 0.208500000 0.125000000 63 | O 0.500000000 0.791500000 0.875000000 64 | O 0.500000000 0.791500000 0.375000000 65 | O 0.750000000 0.458500000 0.125000000 66 | O 0.750000000 0.041500000 0.875000000 67 | O 0.750000000 0.041500000 0.375000000 68 | O 0.500000000 0.208500000 0.625000000 69 | O 0.750000000 0.458500000 0.625000000 70 | O 0.500000000 0.708500000 0.125000000 71 | O 0.500000000 0.291500000 0.875000000 72 | O 0.500000000 0.291500000 0.375000000 73 | O 0.750000000 0.958500000 0.125000000 74 | O 0.750000000 0.541500000 0.875000000 75 | O 0.750000000 0.541500000 0.375000000 76 | O 0.500000000 0.708500000 0.625000000 77 | O 0.750000000 0.958500000 0.625000000 78 | Cu 0.125000000 0.125000000 0.000000000 79 | Cu 0.875000000 0.875000000 0.000000000 80 | Cu 0.875000000 0.125000000 0.250000000 81 | Cu 0.125000000 0.875000000 0.250000000 82 | Cu 0.375000000 0.375000000 0.000000000 83 | Cu 0.125000000 0.375000000 0.250000000 84 | Cu 0.375000000 0.125000000 0.250000000 85 | Cu 0.125000000 0.125000000 0.500000000 86 | Cu 0.875000000 0.875000000 0.500000000 87 | Cu 0.875000000 0.125000000 0.750000000 88 | Cu 0.125000000 0.875000000 0.750000000 89 | Cu 0.375000000 0.375000000 0.500000000 90 | Cu 0.125000000 0.375000000 0.750000000 91 | Cu 0.375000000 0.125000000 0.750000000 92 | Cu 0.125000000 0.625000000 0.000000000 93 | Cu 0.875000000 0.375000000 0.000000000 94 | Cu 0.875000000 0.625000000 0.250000000 95 | Cu 0.375000000 0.875000000 0.000000000 96 | Cu 0.375000000 0.625000000 0.250000000 97 | Cu 0.125000000 0.625000000 0.500000000 98 | Cu 0.875000000 0.375000000 0.500000000 99 | Cu 0.875000000 0.625000000 0.750000000 100 | Cu 0.375000000 0.875000000 0.500000000 101 | Cu 0.375000000 0.625000000 0.750000000 102 | Cu 0.625000000 0.125000000 0.000000000 103 | Cu 0.625000000 0.875000000 0.250000000 104 | Cu 0.625000000 0.375000000 0.250000000 105 | Cu 0.625000000 0.125000000 0.500000000 106 | Cu 0.625000000 0.875000000 0.750000000 107 | Cu 0.625000000 0.375000000 0.750000000 108 | Cu 0.625000000 0.625000000 0.000000000 109 | Cu 0.625000000 0.625000000 0.500000000 110 | 111 | K_POINTS automatic 112 | 2 2 2 0 0 0 113 | -------------------------------------------------------------------------------- /other-inputs/CuO/README.md: -------------------------------------------------------------------------------- 1 | CuO Small Input 2 | =============== 3 | 4 | This is a small test case generated from COD entry [1526990](http://www.crystallography.net/cod/1526990.html). PBE and PAW pseudopotentials from PSlibrary are used. 5 | -------------------------------------------------------------------------------- /other-inputs/water/README.md: -------------------------------------------------------------------------------- 1 | Water with EXX 2 | ============== 3 | 4 | Input describing 64 water molecules with PBE0. 5 | 6 | 7 | -------------------------------------------------------------------------------- /other-inputs/water/pw.in: -------------------------------------------------------------------------------- 1 | &control 2 | prefix = 'water' 3 | calculation = 'scf' 4 | restart_mode = 'from_scratch' 5 | wf_collect = .true. 6 | disk_io = 'none' 7 | tstress = .false. 8 | tprnfor = .false. 9 | outdir = './out' 10 | pseudo_dir = './pseudo' 11 | / 12 | &system 13 | ibrav = 1 14 | celldm(1) = 23.521230407 15 | nat = 192 16 | ntyp = 2 17 | ecutwfc = 80 18 | input_dft = 'pbe0' 19 | / 20 | &electrons 21 | diago_thr_init=5.0d-4 22 | mixing_mode = 'plain' 23 | mixing_beta = 0.7 24 | mixing_ndim = 8 25 | diagonalization = 'david' 26 | diago_david_ndim = 4 27 | diago_full_acc = .true. 28 | scf_must_converge=.false. 29 | / 30 | ATOMIC_SPECIES 31 | O 15.999 O.pbe-mt_fhi.UPF 32 | H 1.008 H.pbe-mt_fhi.UPF 33 | ATOMIC_POSITIONS alat 34 | O 0.906230 0.021961 0.621040 35 | H 0.836285 0.033651 0.583281 36 | H 0.895505 0.029722 0.700284 37 | O 0.797006 0.720103 0.194908 38 | H 0.815573 0.651749 0.232813 39 | H 0.729656 0.750681 0.226265 40 | O 0.970295 0.200114 0.489963 41 | H 0.957617 0.137195 0.538287 42 | H 1.000318 0.261124 0.532756 43 | O 0.241468 0.422214 0.415051 44 | H 0.262360 0.497996 0.431642 45 | H 0.161804 0.414301 0.421832 46 | O 0.046490 0.414228 0.265014 47 | H 0.029847 0.341374 0.294515 48 | H -0.005333 0.467767 0.295053 49 | O 0.097563 0.584977 0.622749 50 | H 0.167709 0.575103 0.660660 51 | H 0.065330 0.655436 0.643982 52 | O 0.037251 0.752609 0.340093 53 | H -0.021719 0.708156 0.371747 54 | H 0.049302 0.817573 0.385807 55 | O 0.297460 0.111293 0.734432 56 | H 0.342106 0.096968 0.669195 57 | H 0.261925 0.183005 0.727346 58 | O 0.644149 0.487611 0.290008 59 | H 0.657863 0.433566 0.347846 60 | H 0.578141 0.529774 0.307868 61 | O 0.685742 0.277029 0.624220 62 | H 0.686907 0.346034 0.583085 63 | H 0.616118 0.270618 0.663796 64 | O 0.055456 0.439744 0.032892 65 | H 0.035821 0.443263 0.110710 66 | H -0.011315 0.442202 -0.011714 67 | O 0.424157 0.430228 0.567074 68 | H 0.378571 0.415774 0.502515 69 | H 0.501702 0.427687 0.546212 70 | O 0.656120 0.492817 0.527135 71 | H 0.640895 0.509770 0.604175 72 | H 0.684280 0.558440 0.490331 73 | O 0.871057 0.364673 0.720187 74 | H 0.810753 0.318147 0.694607 75 | H 0.907572 0.329371 0.782436 76 | O 0.386824 0.062172 0.502189 77 | H 0.307093 0.067153 0.493633 78 | H 0.421789 0.123167 0.463304 79 | O 0.337102 0.562345 0.112208 80 | H 0.322507 0.526505 0.041801 81 | H 0.267595 0.584286 0.146007 82 | O 0.381064 0.738549 0.766378 83 | H 0.405809 0.767014 0.695437 84 | H 0.424761 0.771546 0.825177 85 | O 0.495229 0.285577 0.381665 86 | H 0.550712 0.239678 0.346029 87 | H 0.450896 0.322341 0.325654 88 | O 0.714271 0.066012 0.541806 89 | H 0.677949 0.011846 0.588725 90 | H 0.703955 0.139444 0.572729 91 | O 0.294121 0.448477 0.919305 92 | H 0.223110 0.435076 0.954414 93 | H 0.283211 0.491677 0.852445 94 | O 0.226627 0.973114 0.883955 95 | H 0.260799 1.016161 0.825362 96 | H 0.206521 0.900638 0.855707 97 | O 0.264014 0.196117 0.155865 98 | H 0.309921 0.250918 0.192527 99 | H 0.188108 0.203557 0.181094 100 | O 0.669437 0.925913 0.028015 101 | H 0.688098 1.003081 0.015731 102 | H 0.734192 0.880255 0.014710 103 | O 0.710857 0.117624 0.320546 104 | H 0.776509 0.093851 0.280801 105 | H 0.713177 0.089062 0.395601 106 | O 0.127547 0.664676 0.000370 107 | H 0.167549 0.706116 0.056384 108 | H 0.097202 0.597856 0.033068 109 | O 0.872849 0.027963 0.202621 110 | H 0.829553 0.042874 0.136604 111 | H 0.917318 -0.037965 0.191156 112 | O 0.611081 0.784452 0.257711 113 | H 0.569647 0.715765 0.253236 114 | H 0.560154 0.846578 0.256441 115 | O 0.588344 0.525452 0.735123 116 | H 0.513474 0.500137 0.720677 117 | H 0.589999 0.565984 0.804465 118 | O 0.218605 0.332255 0.694342 119 | H 0.148500 0.356743 0.663683 120 | H 0.254004 0.393475 0.732480 121 | O 0.494297 0.256542 0.722103 122 | H 0.490215 0.295443 0.792276 123 | H 0.459461 0.300850 0.664850 124 | O 0.175711 0.753244 0.810724 125 | H 0.254510 0.751316 0.795194 126 | H 0.162471 0.726811 0.885401 127 | O 0.682271 0.568562 0.081096 128 | H 0.654835 0.525919 0.143409 129 | H 0.723711 0.631862 0.108131 130 | O -0.007869 0.785678 0.667503 131 | H -0.016337 0.847404 0.616777 132 | H 0.060662 0.793985 0.708593 133 | O 0.891199 0.522290 0.364757 134 | H 0.867908 0.589270 0.402526 135 | H 0.846449 0.460464 0.389848 136 | O 0.824861 0.801111 0.788767 137 | H 0.836631 0.763519 0.858784 138 | H 0.889769 0.792105 0.742289 139 | O 0.376331 0.100768 0.996136 140 | H 0.328922 0.053262 0.951972 141 | H 0.330979 0.148780 1.041882 142 | O 0.491854 0.370040 0.897709 143 | H 0.523830 0.443322 0.889836 144 | H 0.413915 0.376658 0.916043 145 | O 0.542298 0.214780 0.088295 146 | H 0.535037 0.265154 0.026135 147 | H 0.510275 0.143662 0.069021 148 | O 0.844488 0.472250 0.955555 149 | H 0.790534 0.510991 1.000755 150 | H 0.847445 0.505881 0.882654 151 | O 0.356278 0.361604 0.228055 152 | H 0.366329 0.423861 0.178277 153 | H 0.301236 0.380275 0.283516 154 | O 0.652291 0.740301 0.492026 155 | H 0.635299 0.765632 0.417702 156 | H 0.584208 0.733022 0.534061 157 | O 0.804044 0.315613 0.398581 158 | H 0.869804 0.275805 0.421952 159 | H 0.750529 0.263693 0.368662 160 | O 0.295122 0.670250 0.410889 161 | H 0.230777 0.670541 0.362789 162 | H 0.285586 0.725212 0.468711 163 | O 0.466418 0.856988 0.580835 164 | H 0.541676 0.869160 0.606191 165 | H 0.440860 0.921760 0.540761 166 | O 0.653469 0.930838 0.701066 167 | H 0.709113 0.882962 0.733717 168 | H 0.602500 0.955430 0.758092 169 | O 0.155481 0.612405 0.230202 170 | H 0.127675 0.539705 0.250102 171 | H 0.102665 0.668460 0.253083 172 | O 0.531160 0.597952 0.931863 173 | H 0.514473 0.676478 0.928729 174 | H 0.579719 0.583362 0.994183 175 | O 0.322672 -0.007192 0.230218 176 | H 0.394890 -0.042375 0.229286 177 | H 0.329565 0.068783 0.205023 178 | O 0.475135 0.818770 0.938965 179 | H 0.415458 0.807177 0.991494 180 | H 0.525373 0.874648 0.967409 181 | O 0.844705 0.030735 0.824269 182 | H 0.793067 0.065779 0.874868 183 | H 0.829754 -0.048145 0.821128 184 | O 0.982707 0.221963 0.854297 185 | H 1.056951 0.214837 0.884160 186 | H 0.942336 0.153544 0.866284 187 | O 0.741113 0.138151 0.019378 188 | H 0.668834 0.161611 0.045417 189 | H 0.794614 0.196639 0.032458 190 | O 1.006151 0.193835 0.287124 191 | H 0.950740 0.157457 0.241731 192 | H 0.993513 0.175823 0.364388 193 | O 0.011784 0.399754 0.567025 194 | H 0.038888 0.475386 0.566856 195 | H -0.043194 0.391141 0.624975 196 | O 0.536484 0.063032 0.852951 197 | H 0.512920 0.119801 0.801228 198 | H 0.477698 0.048948 0.905872 199 | O 0.178989 0.075951 0.384216 200 | H 0.120477 0.116025 0.346456 201 | H 0.223715 0.036728 0.330227 202 | O 0.029490 0.868574 0.167802 203 | H 0.015446 0.814882 0.225891 204 | H 0.103227 0.857141 0.138026 205 | O 0.559357 -0.008207 0.203247 206 | H 0.611008 -0.036013 0.148342 207 | H 0.593727 0.051567 0.244487 208 | O 0.241238 0.865127 0.078485 209 | H 0.245801 0.907989 0.010685 210 | H 0.253466 0.913380 0.141545 211 | O 0.046032 0.913308 0.487254 212 | H -0.013227 0.955182 0.521744 213 | H 0.101633 0.963931 0.458950 214 | O 0.860372 0.818328 0.012011 215 | H 0.835570 0.778230 0.077007 216 | H 0.937323 0.839474 0.021331 217 | O 0.298805 0.552037 0.728776 218 | H 0.321305 0.524368 0.656782 219 | H 0.343739 0.615732 0.748218 220 | O 0.861424 0.721276 0.468814 221 | H 0.783935 0.736975 0.483068 222 | H 0.902366 0.723574 0.537904 223 | O 0.473189 0.622392 0.284721 224 | H 0.437143 0.592987 0.219211 225 | H 0.420783 0.624192 0.345588 226 | K_POINTS automatic 227 | 1 1 1 1 1 1 228 | -------------------------------------------------------------------------------- /small-benchmarks/benchmark-results.txt: -------------------------------------------------------------------------------- 1 | # 2 | # ... this file contains some results obtained with the pwscf_bench.sh 3 | # ... on different platforms around the world (most of them contributed 4 | # ... by Axel Kohlmeyer). Total energies have been removed because in all 5 | # ... these tests they fully agree with the reference. 6 | # 7 | 8 | # 9 | # ... IMPORTANT NOTE: pwscf_bench.sh monitors the cpu time (not the wall time) 10 | # ... so that, when thread libraries are used, the results can 11 | # ... be wrong because these libraries use the system time. 12 | # 13 | 14 | # 15 | # ... REFERENCE SYSTEM is a dual opteron (246, 4GB 400MHz kingston memory 16 | # ... Suse 2.4.21 smp x84_64) installed at ICTP. 17 | # ... The code was compiled with pgi-5.1-5 compilers (default optimization 18 | # ... flags), fftw-2.1.5 and atlas libraries. 19 | # ... The parallel environment was LAM-MPI 7.0.2 (rpi module usysv) 20 | # 21 | 22 | # 23 | # ... here are the results : 24 | # 25 | 26 | # 27 | # 28 | # ... x86-class systems, 32 bit 29 | # 30 | # 31 | 32 | This is a single node of a pentium IV cluster (MIT, results contributed by 33 | Matteo Cococcioni). 34 | Each node is of composed by four pentium IV (3.2 GHz, 2Gb Ram DDR3200) 35 | interconnected with a gigabit ethernet. The code is compiled with the intel 36 | compiler and libraries (ifc 7.1 and mkl 7.0). LAM-MPI. 37 | 38 | 1) with one CPU 39 | 40 | test nbndx npwx cpu-time 41 | 42 | 1 123 12869 458.60s 43 | 2 1152 2169 1140.04s 44 | 3 1140 11880 4507.07s 45 | 4 486 7557 8318.20s 46 | 47 | score = 57.22 48 | 49 | 50 | 2) with two CPUs 51 | 52 | test nbndx npwx cpu-time 53 | 54 | 1 123 6435 252.19s 55 | 2 1152 1085 687.19s 56 | 3 1140 5940 2348.27s 57 | 4 486 3825 4570.12s 58 | 59 | score = 103.25 60 | 61 | 3) with three CPUs 62 | 63 | test nbndx npwx cpu-time 64 | 65 | 1 123 4291 162.39s 66 | 2 1152 723 474.21s 67 | 3 1140 3959 1578.48s 68 | 4 486 2517 3095.92s 69 | 70 | score = 153.65 71 | 72 | 4) with four CPUs 73 | 74 | test nbndx npwx cpu-time 75 | 76 | 1 123 3219 125.69s 77 | 2 1152 543 385.76s 78 | 3 1140 2969 1208.27s 79 | 4 486 1919 2397.90s 80 | 81 | score = 196.84 82 | 83 | overall speed-up: 84 | 85 | CPUs test1 test2 test3 test4 86 | 87 | 1 1.00 1.00 1.00 1.00 88 | 2 1.82 1.66 1.91 1.82 89 | 3 2.82 2.40 2.85 2.69 90 | 4 3.65 2.95 3.73 3.47 91 | 92 | ----- 93 | 94 | this is an athlon (thunderbird) 1.3GHz with 1.5GB PC133 SDRAM: 95 | 96 | test nbndx npwx cpu-time 97 | 98 | 1 123 12869 1418.28s 99 | 2 1152 2169 4627.67s 100 | 3 1140 11880 19225.16s 101 | 4 486 7557 26929.07s 102 | 103 | score = 15.71 104 | 105 | ----- 106 | 107 | This is an athlon xp1800 desktop machine underclocked to 1.1GHz (for 108 | stability, from 1.53GHz) with 1.GB pc200 memory: 109 | 110 | test nbndx npwx cpu-time 111 | 112 | 1 123 12869 1124.64s 113 | 2 1152 2169 3769.73s 114 | 3 1140 11880 15270.65s 115 | 4 486 7557 25727.50s 116 | 117 | score = 18.69 118 | 119 | ----- 120 | 121 | This is a dual athlon mp1800 machine with 1.5GB pc266 registered ECC memory: 122 | 123 | serial run only. 124 | 125 | test nbndx npwx cpu-time 126 | 127 | 1 123 12869 933.63s 128 | 2 1152 2169 3176.76s 129 | 3 1140 11880 12851.40s 130 | 4 486 7557 20382.99s 131 | 132 | score = 22.63 133 | 134 | ----- 135 | 136 | this is a dual athlon mp1800+ (1.53GHz) machine with 1.5GB PC266 137 | registered ECC memory running redhat 7.1 with a 2.4.20 kernel. 138 | it might be interesting to note, that the intel 8.1 compiler and 139 | the 2.4.9 and older kernels do not work with multi-threaded binaries. 140 | 141 | i've run the benchmark using time, to asses the impact on the walltime. 142 | the machine was empty during the benchmarks although not freshly rebooted. 143 | 144 | 1) running parallel with LAM-MPI: 145 | 146 | test nbndx npwx cpu-time 147 | 148 | 1 123 6435 867.03s 149 | 2 1152 1085 2521.77s 150 | 3 1140 5940 9844.53s 151 | 4 486 3825 15275.20s 152 | 153 | score = 28.21 154 | 155 | time: 0.16s user 0.24s system 0% cpu 8:09:48.16 total 156 | 157 | ------ 158 | 159 | 2) using a serial executable but linking with a threaded atlas library 160 | 161 | test nbndx npwx cpu-time 162 | 163 | 1 123 12869 873.63s 164 | 2 1152 2169 2568.70s 165 | 3 1140 11880 10194.94s 166 | 4 486 7557 11879.57s 167 | 168 | score = 30.11 169 | 170 | time: 38908.76s user 648.66s system 117% cpu 9:20:58.05 total 171 | 172 | 3) a plain serial executable. 173 | 174 | test nbndx npwx cpu-time 175 | 176 | 1 123 12869 934.70s 177 | 2 1152 2169 3197.41s 178 | 3 1140 11880 12683.18s 179 | 4 486 7557 20318.99s 180 | 181 | score = 22.68 182 | 183 | time: 37782.43s user 352.13s system 99% cpu 10:35:38.78 total 184 | 185 | # 186 | # 187 | # ... x86-class systems, 64 bit 188 | # 189 | # 190 | 191 | this is the SISSA opteron-246 cluster (LAM-MPI) with pgi compilers 192 | (flags: -O4 -fast -r8 -tp k8-64),fftw 2.1.5 and altas. Note that other 193 | combinations of compilation flags degrade the overall performance. 194 | 195 | 1) 2 CPUs 196 | 197 | test nbndx npwx cpu-time 198 | 199 | 1 123 6435 229.95s 200 | 2 1152 1085 712.96s 201 | 3 1140 5940 2984.11s 202 | 4 486 3825 5536.06s 203 | 204 | score = 93.09 205 | 206 | 1) 4 CPUs 207 | 208 | test nbndx npwx cpu-time 209 | 210 | 1 123 3219 172.32s 211 | 2 1152 543 479.84s 212 | 3 1140 2969 1501.77s 213 | 4 486 1919 2778.20s 214 | 215 | score = 158.30 216 | 217 | overall speed-up: 218 | 219 | CPUs test1 test2 test3 test4 220 | 221 | 2 1.00 1.00 1.00 1.00 222 | 4 1.33 1.49 1.99 1.99 223 | 224 | ----- 225 | 226 | This is an Athlon64 3200+ (first generation, 2GHz/1MB cache) machine with 227 | 1 GB PC266 memory. 228 | 229 | 1) 64bit mode, using the intel compilers. 230 | 231 | test nbndx npwx cpu-time 232 | 233 | 1 123 12869 464.09s 234 | 2 1152 2169 1450.26s 235 | 3 1140 11880 6354.82s 236 | 4 486 7557 9847.92s 237 | 238 | score = 46.91 239 | 240 | 2) 32bit mode using the athlon optimized (no sse2!) binary from above: 241 | 242 | test nbndx npwx cpu-time 243 | 244 | 1 123 12869 496.90s 245 | 2 1152 2169 1604.99s 246 | 3 1140 11880 6806.06s 247 | 4 486 7557 12708.63s 248 | 249 | score = 41.44 250 | 251 | # 252 | # 253 | # ... RISC-class systems, 32/64 bit 254 | # 255 | # 256 | 257 | this is CINECA-SP4: IBM SP RS/6000 Power4 1300 MHz, HPSwitch "Colony" 258 | dual plane configuration, MPI, ESSL 259 | 260 | 1) 2 CPUs 261 | 262 | test nbndx npwx cpu-time 263 | 264 | 1 123 6435 260.60s 265 | 2 1152 1085 709.74s 266 | 3 1140 5940 3389.19s 267 | 4 486 3825 4783.00s 268 | 269 | score = 91.25 270 | 271 | 2) 4 CPUs 272 | 273 | test nbndx npwx cpu-time 274 | 275 | 1 123 3219 145.80s 276 | 2 1152 543 446.31s 277 | 3 1140 2969 1719.76s 278 | 4 486 1919 2851.49s 279 | 280 | sp4-2cpu score is 159.28 281 | 282 | overall speed-up: 283 | 284 | CPUs test1 test2 test3 test4 285 | 286 | 2 1.00 1.00 1.00 1.00 287 | 4 1.79 1.59 1.97 1.68 288 | 289 | ----- 290 | 291 | this is a compaq four way ES40 machine with 4GB PC100 registered ECC SDRAM 292 | (4-way interleaved) and 4 667MHz alpha ev6 cpus running redhat linux 7.1 293 | with the compaq compilers and cxml, parallel version is using LAM-MPI: 294 | 295 | 1) serial run 296 | 297 | test nbndx npwx cpu-time 298 | 299 | 1 123 12869 865.62s 300 | 2 1152 2169 2539.38s 301 | 3 1140 11880 12259.32s 302 | 4 486 7557 19578.00s 303 | 304 | score = 24.95 305 | 306 | ----- 307 | 308 | 2) 2 cpu run (using LAM-MPI) 309 | 310 | test nbndx npwx cpu-time 311 | 312 | 1 123 6435 582.59s 313 | 2 1152 1085 1596.77s 314 | 3 1140 5940 6757.48s 315 | 4 486 3825 12072.79s 316 | 317 | score = 40.56 318 | 319 | 3) 4 cpu run (using LAM-MPI) 320 | 321 | test nbndx npwx cpu-time 322 | 323 | 1 123 3219 289.70s 324 | 2 1152 543 1023.21s 325 | 3 1140 2969 3510.57s 326 | 4 486 1919 6623.84s 327 | 328 | score = 73.82 329 | 330 | ------ 331 | 332 | this is a compaq two way DS20 machine with 4GB registered ECC SDRAM 333 | and 2 833MHz alpha ev67 cpus running redhat linux 7.1 with the compaq 334 | compilers and cxml using LAM-MPI: 335 | 336 | test nbndx npwx cpu-time 337 | 338 | 1 123 6435 512.00s 339 | 2 1152 1085 1323.35s 340 | 3 1140 5940 6045.56s 341 | 4 486 3825 10101.55s 342 | 343 | score = 47.27 344 | 345 | ----- 346 | 347 | this is a 24 cpu sun fire machine with 750MHz ultra sparcIII processors. 348 | compiled in 32-bit mode (usually significantly faster on those cpus). 349 | 350 | serial run 351 | 352 | test nbndx npwx cpu-time 353 | 354 | 1 123 12869 1239.45s 355 | 2 1152 2169 2941.29s 356 | 3 1140 11880 20016.52s 357 | 4 486 7557 22682.78s 358 | 359 | score = 19.10 360 | 361 | ----- 362 | 363 | this is an Intel Core2 biprocessor E6850 @ 3.00GHz with Intel compiler 364 | and MKL (em64t) both v.10 - internal FFTW. pre4.0 release, Jan 2008 365 | 366 | Serial run (OPT_NUM_THREAD=1) with another job running on the second CPU 367 | 368 | test nbndx npwx cpu-time 369 | 370 | 1 41 12869 227.24s 371 | 2 384 2169 475.41s 372 | 3 380 11880 2676.90s 373 | 4 162 7557 3294.48s 374 | 375 | score = 123.54 376 | 377 | Serial run (OPT_NUM_THREAD=1) with with empty machine 378 | 379 | test nbndx npwx cpu-time 380 | 381 | 1 41 12869 176.80s 382 | 2 384 2169 342.22s 383 | 3 380 11880 2009.26s 384 | 4 162 7557 2433.50s 385 | 386 | score = 166.42 387 | 388 | ----- 389 | 390 | this is an Intel Core2 biprocessor E6850 @ 3.00GHz with Intel compiler 391 | and MKL (em64t) both v.10 - MKL interface to FFTW3 library. pre4.1 release, 392 | Oct.2008, Serial run (OPT_NUM_THREAD=1), empty machine 393 | 394 | test nbndx npwx cpu-time 395 | 396 | 1 41 12869 145.31s 397 | 2 384 2169 325.18s 398 | 3 380 11880 1873.94s 399 | 4 162 7557 2174.73s 400 | 401 | IntelCore2 score is 184.03 (100.00 is the score of the reference system) 402 | 403 | As above, FFTW3 external library 404 | 405 | test nbndx npwx cpu-time 406 | 407 | 1 41 12869 157.80s 408 | 2 384 2169 337.85s 409 | 3 380 11880 1932.68s 410 | 4 162 7557 2371.17s 411 | 412 | IntelCore2 score is 173.33 (100.00 is the score of the reference system) 413 | 414 | As above, FFTW internal library 415 | 416 | test nbndx npwx cpu-time 417 | 418 | 1 41 12869 157.05s 419 | 2 384 2169 337.54s 420 | 3 380 11880 1924.01s 421 | 4 162 7557 2332.90s 422 | 423 | IntelCore2 score is 174.56 (100.00 is the score of the reference system) 424 | 425 | -------------------------------------------------------------------------------- /small-benchmarks/para-speedup.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash --noprofile 2 | ################################################################################ 3 | ## Copyright (C) 2004 Carlo Sbraccia. ## 4 | ## This file is distributed under the terms ## 5 | ## of the GNU General Public License. ## 6 | ## See http://www.gnu.org/copyleft/gpl.txt . ## 7 | ## ## 8 | ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## 9 | ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ## 10 | ## MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## 11 | ## NONINFRINGEMENT. IN NO EVENT SHALL CARLO SBRACCIA BE LIABLE FOR ANY ## 12 | ## CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, ## 13 | ## TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE ## 14 | ## SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ## 15 | ################################################################################ 16 | # 17 | # ... architecture to be tested 18 | # 19 | ARCH="" 20 | # 21 | # ... path to the pw.x executable 22 | # 23 | EXE="" 24 | # 25 | # ... path to the scratch directory 26 | # 27 | SCRATCH_DIR="/scratch/" 28 | # 29 | # ... MPI command used to run the job. Examples: 30 | # 31 | # ... 1) mpi_cmd="mpirun -np" 32 | # ... 2) mpi_cmd="mpiexec -n" 33 | # ... 3) mpi_cmd="poe" 34 | # 35 | mpi_cmd="" 36 | # 37 | # ... min and max number of CPUs used for the benchmark 38 | # 39 | ncpu_min=2 40 | ncpu_max=16 41 | # 42 | # ... increment 43 | # 44 | increment=2 45 | # 46 | # ... the list of CPUs can also be given here (in this case the three 47 | # ... variables above will be ignored) 48 | # 49 | list_of_cpus="" 50 | # 51 | ################################################################################ 52 | ################################################################################ 53 | ###### DO NOT MODIFY THE SCRIPT UNDER THESE LINES ###### 54 | ################################################################################ 55 | ################################################################################ 56 | # 57 | if [ ${ncpu_max} -gt 128 ]; then 58 | # 59 | printf "\n ncpu_max = ${ncpu_max} (must be less than 128):" 60 | printf " ncpu_max set to 128 \n\n" 61 | # 62 | ncpu_max=128 63 | # 64 | fi 65 | if [ ${ncpu_min} -gt ${ncpu_max} ]; then 66 | # 67 | printf "\n ERROR: ncpu_min < ncpu_max\n"; exit 68 | # 69 | elif [ ${ncpu_min} -lt 0 ]; then 70 | # 71 | printf "\n ERROR: ncpu_min < 0\n"; exit 72 | # 73 | fi 74 | # 75 | PSEUDO_DIR="$PWD/pseudopotentials.d" 76 | # 77 | if [[ ${list_of_cpus} == "" ]]; then 78 | # 79 | list_of_cpus=$( seq ${ncpu_min} ${increment} ${ncpu_max} ) 80 | # 81 | fi 82 | # 83 | printf "\n bechmarking MPI-PWscf on $ARCH using " 84 | echo ${list_of_cpus} " CPUs" 85 | # 86 | # ... first the input file is written 87 | # 88 | cat > large-test.in << EOF 89 | &CONTROL 90 | outdir = "$SCRATCH_DIR", 91 | pseudo_dir = "$PSEUDO_DIR", 92 | / 93 | &SYSTEM 94 | ibrav = 6, 95 | celldm(1) = 18.862D0, 96 | celldm(3) = 1.0125D0, 97 | nat = 95, 98 | ntyp = 2, 99 | ecutwfc = 35.D0, 100 | ecutrho = 400.D0, 101 | tot_charge = 2, 102 | occupations = "smearing", 103 | smearing = "m-p", 104 | degauss = 0.02D0, 105 | / 106 | &ELECTRONS 107 | conv_thr = 1.D-8, 108 | mixing_beta = 0.4D0, 109 | diago_david_ndim = 3, 110 | / 111 | ATOMIC_SPECIES 112 | O 15.999 O.vdb.UPF 113 | Zr 91.224 Zr.vdb.UPF 114 | ATOMIC_POSITIONS 115 | O 0.125773159 0.125773159 0.104156164 116 | O 0.126750357 0.126750357 0.359129139 117 | O 0.120591035 0.376245832 0.138023835 118 | O 0.376245832 0.120591035 0.138023835 119 | O 0.150262866 0.382649341 0.390818365 120 | O 0.382649341 0.150262866 0.390818365 121 | O 0.374996125 0.374996125 0.124185015 122 | Zr 0.000612655 0.000612655 -0.005751244 123 | Zr -0.000628808 0.247570077 0.246340868 124 | Zr 0.247570077 -0.000628808 0.246340868 125 | Zr 0.250474512 0.250474512 -0.004062341 126 | O 0.625578479 0.124421921 0.100277109 127 | O 0.630711659 0.119286087 0.353548454 128 | O 0.629400194 0.373754706 0.138024894 129 | O 0.875850411 0.124855180 0.140884972 130 | O 0.599732982 0.367345973 0.390819736 131 | O 0.877045779 0.126367141 0.394385811 132 | O 0.874995036 0.375005779 0.100289514 133 | O 0.874995360 0.374997301 0.353660411 134 | Zr 0.496992170 -0.000616018 -0.008236449 135 | Zr 0.512569122 0.237428520 0.236775183 136 | Zr 0.752691814 -0.002688371 0.246191095 137 | Zr 0.750615376 0.253008645 -0.008236940 138 | O 0.124421921 0.625578479 0.100277109 139 | O 0.119286087 0.630711659 0.353548454 140 | O 0.124855180 0.875850411 0.140884972 141 | O 0.373754706 0.629400194 0.138024894 142 | O 0.126367141 0.877045779 0.394385811 143 | O 0.367345973 0.599732982 0.390819736 144 | O 0.375005779 0.874995036 0.100289514 145 | O 0.374997301 0.874995360 0.353660411 146 | Zr -0.000616018 0.496992170 -0.008236449 147 | Zr -0.002688371 0.752691814 0.246191095 148 | Zr 0.237428520 0.512569122 0.236775183 149 | Zr 0.253008645 0.750615376 -0.008236940 150 | O 0.117884435 0.117884435 0.614354071 151 | O 0.126069055 0.126069055 0.864018630 152 | O 0.124099418 0.368979378 0.647565656 153 | O 0.368979378 0.124099418 0.647565656 154 | O 0.126482390 0.375125238 0.899728723 155 | O 0.375125238 0.126482390 0.899728723 156 | O 0.375000951 0.375000951 0.593148822 157 | O 0.374997145 0.374997145 0.863141532 158 | Zr -0.002539837 -0.002539837 0.499407769 159 | Zr -0.003201395 0.246975842 0.755124067 160 | Zr 0.246975842 -0.003201395 0.755124067 161 | Zr 0.240704574 0.240704574 0.511492014 162 | O 0.132784953 0.617216670 0.604991051 163 | O 0.125707105 0.624300377 0.858705885 164 | O 0.127805173 0.867401069 0.645972832 165 | O 0.381021601 0.625906817 0.647563983 166 | O 0.124853419 0.875495228 0.900313336 167 | O 0.374877404 0.623514622 0.899728498 168 | O 0.374996064 0.875003084 0.604972655 169 | O 0.374998620 0.874997623 0.860749908 170 | Zr 0.003035758 0.498755513 0.499877266 171 | Zr 0.000142706 0.749856693 0.755068667 172 | Zr 0.250044786 0.499958505 0.751725045 173 | Zr 0.251245380 0.746965185 0.499875748 174 | O 0.617216670 0.132784953 0.604991051 175 | O 0.624300377 0.125707105 0.858705885 176 | O 0.625906817 0.381021601 0.647563983 177 | O 0.867401069 0.127805173 0.645972832 178 | O 0.623514622 0.374877404 0.899728498 179 | O 0.875495228 0.124853419 0.900313336 180 | O 0.875003084 0.374996064 0.604972655 181 | O 0.874997623 0.374998620 0.860749908 182 | Zr 0.498755513 0.003035758 0.499877266 183 | Zr 0.499958505 0.250044786 0.751725045 184 | Zr 0.749856693 0.000142706 0.755068667 185 | Zr 0.746965185 0.251245380 0.499875748 186 | O 0.624227310 0.624227310 0.104153807 187 | O 0.623248856 0.623248856 0.359128804 188 | O 0.625156988 0.874144577 0.140886290 189 | O 0.874144577 0.625156988 0.140886290 190 | O 0.623630068 0.872954337 0.394385672 191 | O 0.872954337 0.623630068 0.394385672 192 | O 0.875003741 0.875003741 0.100670052 193 | O 0.874997882 0.874997882 0.355700396 194 | Zr 0.499523586 0.499523586 -0.004057943 195 | Zr 0.502431262 0.750629301 0.246337395 196 | Zr 0.750629301 0.502431262 0.246337395 197 | Zr 0.749391052 0.749391052 -0.005749174 198 | O 0.632117549 0.632117549 0.614355011 199 | O 0.623937346 0.623937346 0.864019975 200 | O 0.622189105 0.882600474 0.645973009 201 | O 0.882600474 0.622189105 0.645973009 202 | O 0.625148824 0.874507899 0.900313581 203 | O 0.874507899 0.625148824 0.900313581 204 | O 0.874997550 0.874997550 0.609292757 205 | O 0.874998968 0.874998968 0.860732671 206 | Zr 0.509296679 0.509296679 0.511490822 207 | Zr 0.503026576 0.753201014 0.755126269 208 | Zr 0.753201014 0.503026576 0.755126269 209 | Zr 0.752538644 0.752538644 0.499403990 210 | K_POINTS automatic 211 | 2 2 2 1 1 1 212 | EOF 213 | # 214 | # ... the benchmark starts here 215 | # 216 | for i in ${list_of_cpus}; do 217 | # 218 | printf " working on ${i} cpus ..." 219 | # 220 | ${mpi_cmd} ${i} $EXE -in $PWD/large-test.in &> $PWD/large-test_${i}.out 221 | # 222 | printf " done\n" 223 | # 224 | done 225 | # 226 | # ... end of tests 227 | # 228 | # ... output files are parsed here (the bench score is also computed here) 229 | # 230 | printf "\n %s %s %s %s\n\n" "test" "cpu-time" "I/O-time" "speed-up" 231 | # 232 | first=".TRUE." 233 | # 234 | for i in ${list_of_cpus}; do 235 | # 236 | file=large-test_${i}.out 237 | # 238 | check=$( grep "convergence has been achieved" ${file} | awk '{print $4}' ) 239 | # 240 | if [[ "${check}" != "achieved" ]]; then 241 | # 242 | echo "large-test_${i} : convergence has NOT been achieved"; exit 243 | # 244 | fi 245 | # 246 | tcpu=$( grep "electrons" ${file} | grep CPU | awk '{print $3}' ) 247 | tio=$( grep "davcio" ${file} | awk '{print $3}' ) 248 | # 249 | printf " %i %10s %10s" ${i} ${tcpu} ${tio} 250 | # 251 | tcpu=$( echo ${tcpu} | awk -F s '{print $1}' ) 252 | # 253 | if [ "${first}" == ".TRUE." ]; then 254 | # 255 | ref_time=${tcpu} 256 | # 257 | first=".FALSE." 258 | # 259 | fi 260 | # 261 | printf " %10.5f\n" $( echo "(${ref_time}/${tcpu})" | bc -l ) 262 | # 263 | done 264 | # 265 | # ... end of the script 266 | # 267 | -------------------------------------------------------------------------------- /small-benchmarks/pwscf_bench.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash --noprofile 2 | ################################################################################ 3 | ## Copyright (C) 2004 Carlo Sbraccia. ## 4 | ## This file is distributed under the terms ## 5 | ## of the GNU General Public License. ## 6 | ## See http://www.gnu.org/copyleft/gpl.txt . ## 7 | ## ## 8 | ## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, ## 9 | ## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF ## 10 | ## MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND ## 11 | ## NONINFRINGEMENT. IN NO EVENT SHALL CARLO SBRACCIA BE LIABLE FOR ANY ## 12 | ## CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, ## 13 | ## TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE ## 14 | ## SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ## 15 | ################################################################################ 16 | # 17 | # ... Usage: pwscf_bench.sh [ number of tests ] 18 | # ... number of tests can be 1 to a maximum of 4 different tests 19 | # ... if nothing is specified, or nothing valid, 4 is assumed 20 | # 21 | # ... architecture to be tested 22 | # 23 | ARCH=IntelCore2 24 | # 25 | # ... path to the pw.x executable 26 | # 27 | EXE="$HOME/espresso/espresso/bin/pw.x" 28 | #EXE="$HOME/espressostable/espresso-4.0.4/bin/pw.x" 29 | # 30 | # ... path to the scratch directory 31 | # 32 | SCRATCH_DIR="/scratch/tmp" 33 | # 34 | # ... variables for parallel execution 35 | # 36 | #PREFIX="mpirun -np 2 " 37 | POSTFIX="" 38 | # 39 | ################################################################################ 40 | ################################################################################ 41 | ###### DO NOT MODIFY THE SCRIPT UNDER THESE LINES ###### 42 | ################################################################################ 43 | ################################################################################ 44 | # 45 | if test "$#" != 0; then 46 | num_of_tests=$1 47 | else 48 | num_of_tests=4 49 | fi 50 | echo $num_of_tests 51 | # 52 | if [[ ${num_of_tests} -gt 4 || ${num_of_tests} -lt 1 ]]; then 53 | # 54 | printf "\n num_of_tests = ${num_of_tests} (must be > 0 and < 5):" 55 | printf " num_of_tests set to 4 \n\n" 56 | # 57 | num_of_tests=4 58 | # 59 | fi 60 | # 61 | # ... reference results 62 | # 63 | REFERENCE="opteron-ictp-2cpu" 64 | # 65 | ref_t[1]=205.90 66 | ref_t[2]=693.41 67 | ref_t[3]=2854.13 68 | ref_t[4]=4977.66 69 | # 70 | ref_e[1]=-253.633943480 71 | ref_e[2]=-3541.13059179 72 | ref_e[3]=-5057.82430045 73 | ref_e[4]=-2588.56989200 74 | # 75 | PSEUDO_DIR="$PWD/pseudopotentials.d" 76 | # 77 | printf "\n bechmarking PWscf on $ARCH : ${num_of_tests} test to be done\n" 78 | printf "\n reference system is $REFERENCE \n\n" 79 | # 80 | # ... first all the input files are written 81 | # 82 | cat > test_1.in << EOF 83 | &CONTROL 84 | outdir = "$SCRATCH_DIR", 85 | pseudo_dir = "$PSEUDO_DIR", 86 | / 87 | &SYSTEM 88 | ibrav = 8, 89 | celldm(1) = 22.0D0, 90 | celldm(2) = 0.85D0, 91 | celldm(3) = 1.20D0, 92 | nat = 28, 93 | ntyp = 4, 94 | ecutwfc = 27.D0, 95 | ecutrho = 200.D0, 96 | / 97 | &ELECTRONS 98 | diago_david_ndim = 3, 99 | conv_thr = 1.D-8, 100 | mixing_beta = 0.3, 101 | mixing_ndim = 4, 102 | !tqr=.true. 103 | / 104 | ATOMIC_SPECIES 105 | C 1.0 C.pbe-van_bm.UPF 106 | O 1.0 O.pbe-rrkjus.UPF 107 | N 1.0 NUSPBE.RRKJ3 108 | H 1.0 H.US_PBE.RRKJ3.UPF 109 | ATOMIC_POSITIONS 110 | C 0.746118205 0.427658374 0.882167170 111 | C 0.507385126 0.421836057 0.626632637 112 | C 0.751323124 0.193445675 0.706230155 113 | C 0.406787629 0.469699131 0.561654173 114 | C 0.339426820 0.419133183 0.453807346 115 | C 0.233584191 0.486327663 0.406775392 116 | C 0.164060914 0.443217019 0.304080773 117 | C 0.199472930 0.330340334 0.244708014 118 | C 0.660280640 0.300498547 0.692884891 119 | C 0.304289372 0.262033359 0.288648844 120 | C 0.373178827 0.305466259 0.391637662 121 | C 0.565021503 0.488255271 0.736913909 122 | O 0.127400264 0.290497083 0.143139985 123 | O 0.540563218 0.590624908 0.787668820 124 | N 0.572222971 0.307549793 0.605723035 125 | N 0.662173963 0.404293300 0.774886397 126 | H 0.845434030 0.429592482 0.852540798 127 | H 0.720577854 0.520026877 0.921031012 128 | H 0.734103305 0.355647938 0.955804691 129 | H 0.732102694 0.123268702 0.633004063 130 | H 0.849463194 0.226166605 0.696924416 131 | H 0.742731509 0.148052753 0.799228708 132 | H 0.372329410 0.559880633 0.597940034 133 | H 0.206009662 0.574229109 0.452596804 134 | H 0.082669116 0.495213117 0.269009494 135 | H 0.331658888 0.174436897 0.241810620 136 | H 0.453978591 0.252472551 0.425889140 137 | H 0.162285447 0.212362157 0.110027340 138 | K_POINTS gamma 139 | EOF 140 | # 141 | cat > test_2.in << EOF 142 | &CONTROL 143 | outdir = "$SCRATCH_DIR", 144 | pseudo_dir = "$PSEUDO_DIR", 145 | / 146 | &SYSTEM 147 | ibrav = 1, 148 | celldm(1) = 15.1230D0, 149 | nat = 64, 150 | ntyp = 1, 151 | ecutwfc = 17.4600D0, 152 | ecutrho = 117.5200D0, 153 | nbnd = 384, 154 | occupations = "smearing", 155 | smearing = "m-p", 156 | degauss = 0.0367D0, 157 | / 158 | &ELECTRONS 159 | diago_david_ndim = 3, 160 | conv_thr = 1.0D-8, 161 | mixing_mode = "local-TF", 162 | mixing_beta = 0.4D0, 163 | !tqr=.true. 164 | / 165 | ATOMIC_SPECIES 166 | Fe 28.086 Fe.pz-nd-rrkjus.UPF 167 | ATOMIC_POSITIONS 168 | Fe 0.34920540000000 0.71269000000000 0.52555710000000 169 | Fe 0.56194210000000 0.32794770000000 0.42798940000000 170 | Fe 0.79192490000000 0.88443490000000 0.64274900000000 171 | Fe 0.24752070000000 0.46290370000000 0.43781910000000 172 | Fe 0.84052400000000 0.41421030000000 0.04255360000000 173 | Fe 0.55634960000000 0.96599890000000 0.82645560000000 174 | Fe 0.68585010000000 0.78494010000000 0.82199290000000 175 | Fe 0.42998860000000 0.19744220000000 0.78271480000000 176 | Fe 0.79046670000000 0.01821730000000 0.87174760000000 177 | Fe 0.06383810000000 0.20267300000000 0.67813100000000 178 | Fe 0.21601120000000 0.57720020000000 0.70281880000000 179 | Fe 0.21489940000000 0.34540090000000 0.78378960000000 180 | Fe 0.96511760000000 0.17625710000000 0.15038640000000 181 | Fe 0.66427330000000 0.76599610000000 0.51883720000000 182 | Fe 0.05766940000000 0.51545180000000 0.87171350000000 183 | Fe 0.09359020000000 0.22024580000000 0.92056920000000 184 | Fe 0.21891090000000 0.90581130000000 0.54666910000000 185 | Fe 0.09503770000000 0.65259930000000 0.29189420000000 186 | Fe 0.81200170000000 0.59440700000000 0.88170080000000 187 | Fe 0.33256570000000 0.70415250000000 0.86396390000000 188 | Fe 0.73143760000000 0.62044770000000 0.13407090000000 189 | Fe 0.95219060000000 0.52732990000000 0.24801440000000 190 | Fe 0.50844360000000 0.68557790000000 0.68120700000000 191 | Fe 0.28225740000000 0.32552350000000 0.12274050000000 192 | Fe 0.05587740000000 0.04546770000000 0.36464580000000 193 | Fe 0.02990220000000 0.38550680000000 0.13206230000000 194 | Fe 0.98260260000000 0.96492330000000 0.57289540000000 195 | Fe 0.06112830000000 0.38261810000000 0.55860450000000 196 | Fe 0.28822520000000 0.71834120000000 0.20642590000000 197 | Fe 0.47954440000000 0.65392610000000 0.33606260000000 198 | Fe 0.49885150000000 0.57637030000000 0.99203840000000 199 | Fe 0.60798620000000 0.30173790000000 0.87227930000000 200 | Fe 0.05178130000000 0.77633300000000 0.00551740000000 201 | Fe 0.29978990000000 0.02594260000000 0.35200550000000 202 | Fe 0.94567430000000 0.92732210000000 0.18876660000000 203 | Fe 0.44114610000000 0.89486040000000 0.64584490000000 204 | Fe 0.50595140000000 0.15199710000000 0.55560250000000 205 | Fe 0.88293100000000 0.34139810000000 0.79893130000000 206 | Fe 0.25658290000000 0.88388600000000 0.00705790000000 207 | Fe 0.82061720000000 0.82179030000000 0.00295020000000 208 | Fe 0.30396440000000 0.08127930000000 0.64570450000000 209 | Fe 0.73471740000000 0.18774510000000 0.03862730000000 210 | Fe 0.40100160000000 0.50022170000000 0.24480020000000 211 | Fe 0.81285750000000 0.36954280000000 0.33446670000000 212 | Fe 0.68773140000000 0.05418790000000 0.58645990000000 213 | Fe 0.00252560000000 0.75154090000000 0.44769660000000 214 | Fe 0.89794350000000 0.57647980000000 0.59687080000000 215 | Fe 0.76769640000000 0.99593370000000 0.37493810000000 216 | Fe 0.87149750000000 0.19495220000000 0.51873660000000 217 | Fe 0.83623970000000 0.79640710000000 0.33547810000000 218 | Fe 0.79188520000000 0.38870220000000 0.58158990000000 219 | Fe 0.66899800000000 0.22313770000000 0.25376640000000 220 | Fe 0.42965010000000 0.17055470000000 0.26670710000000 221 | Fe 0.95270090000000 0.69141230000000 0.77245300000000 222 | Fe 0.27694620000000 0.56150170000000 0.04789920000000 223 | Fe 0.99167700000000 0.93379350000000 0.79502210000000 224 | Fe 0.40139450000000 0.38781680000000 0.93639150000000 225 | Fe 0.62046730000000 0.52627130000000 0.78608260000000 226 | Fe 0.60986690000000 0.44843510000000 0.20291420000000 227 | Fe 0.18985260000000 0.03543150000000 0.85892040000000 228 | Fe 0.76645110000000 0.60803580000000 0.41788750000000 229 | Fe 0.27347390000000 0.09213760000000 0.09126750000000 230 | Fe 0.52318890000000 0.04375710000000 0.06178340000000 231 | Fe 0.51706390000000 0.93964190000000 0.43576060000000 232 | K_POINTS gamma 233 | EOF 234 | # 235 | cat > test_3.in << EOF 236 | &CONTROL 237 | outdir = "$SCRATCH_DIR", 238 | pseudo_dir = "$PSEUDO_DIR", 239 | / 240 | &SYSTEM 241 | ibrav = 6, 242 | celldm(1) = 18.862D0, 243 | celldm(3) = 1.0125D0, 244 | nat = 95, 245 | ntyp = 2, 246 | ecutwfc = 35.D0, 247 | ecutrho = 400.D0, 248 | / 249 | &ELECTRONS 250 | conv_thr = 1.D-8, 251 | mixing_beta = 0.4D0, 252 | diago_david_ndim = 3, 253 | !tqr=.true. 254 | / 255 | ATOMIC_SPECIES 256 | O 15.999 O.vdb.UPF 257 | Zr 91.224 Zr.vdb.UPF 258 | ATOMIC_POSITIONS 259 | O 0.125773159 0.125773159 0.104156164 260 | O 0.126750357 0.126750357 0.359129139 261 | O 0.120591035 0.376245832 0.138023835 262 | O 0.376245832 0.120591035 0.138023835 263 | O 0.150262866 0.382649341 0.390818365 264 | O 0.382649341 0.150262866 0.390818365 265 | O 0.374996125 0.374996125 0.124185015 266 | Zr 0.000612655 0.000612655 -0.005751244 267 | Zr -0.000628808 0.247570077 0.246340868 268 | Zr 0.247570077 -0.000628808 0.246340868 269 | Zr 0.250474512 0.250474512 -0.004062341 270 | O 0.625578479 0.124421921 0.100277109 271 | O 0.630711659 0.119286087 0.353548454 272 | O 0.629400194 0.373754706 0.138024894 273 | O 0.875850411 0.124855180 0.140884972 274 | O 0.599732982 0.367345973 0.390819736 275 | O 0.877045779 0.126367141 0.394385811 276 | O 0.874995036 0.375005779 0.100289514 277 | O 0.874995360 0.374997301 0.353660411 278 | Zr 0.496992170 -0.000616018 -0.008236449 279 | Zr 0.512569122 0.237428520 0.236775183 280 | Zr 0.752691814 -0.002688371 0.246191095 281 | Zr 0.750615376 0.253008645 -0.008236940 282 | O 0.124421921 0.625578479 0.100277109 283 | O 0.119286087 0.630711659 0.353548454 284 | O 0.124855180 0.875850411 0.140884972 285 | O 0.373754706 0.629400194 0.138024894 286 | O 0.126367141 0.877045779 0.394385811 287 | O 0.367345973 0.599732982 0.390819736 288 | O 0.375005779 0.874995036 0.100289514 289 | O 0.374997301 0.874995360 0.353660411 290 | Zr -0.000616018 0.496992170 -0.008236449 291 | Zr -0.002688371 0.752691814 0.246191095 292 | Zr 0.237428520 0.512569122 0.236775183 293 | Zr 0.253008645 0.750615376 -0.008236940 294 | O 0.117884435 0.117884435 0.614354071 295 | O 0.126069055 0.126069055 0.864018630 296 | O 0.124099418 0.368979378 0.647565656 297 | O 0.368979378 0.124099418 0.647565656 298 | O 0.126482390 0.375125238 0.899728723 299 | O 0.375125238 0.126482390 0.899728723 300 | O 0.375000951 0.375000951 0.593148822 301 | O 0.374997145 0.374997145 0.863141532 302 | Zr -0.002539837 -0.002539837 0.499407769 303 | Zr -0.003201395 0.246975842 0.755124067 304 | Zr 0.246975842 -0.003201395 0.755124067 305 | Zr 0.240704574 0.240704574 0.511492014 306 | O 0.132784953 0.617216670 0.604991051 307 | O 0.125707105 0.624300377 0.858705885 308 | O 0.127805173 0.867401069 0.645972832 309 | O 0.381021601 0.625906817 0.647563983 310 | O 0.124853419 0.875495228 0.900313336 311 | O 0.374877404 0.623514622 0.899728498 312 | O 0.374996064 0.875003084 0.604972655 313 | O 0.374998620 0.874997623 0.860749908 314 | Zr 0.003035758 0.498755513 0.499877266 315 | Zr 0.000142706 0.749856693 0.755068667 316 | Zr 0.250044786 0.499958505 0.751725045 317 | Zr 0.251245380 0.746965185 0.499875748 318 | O 0.617216670 0.132784953 0.604991051 319 | O 0.624300377 0.125707105 0.858705885 320 | O 0.625906817 0.381021601 0.647563983 321 | O 0.867401069 0.127805173 0.645972832 322 | O 0.623514622 0.374877404 0.899728498 323 | O 0.875495228 0.124853419 0.900313336 324 | O 0.875003084 0.374996064 0.604972655 325 | O 0.874997623 0.374998620 0.860749908 326 | Zr 0.498755513 0.003035758 0.499877266 327 | Zr 0.499958505 0.250044786 0.751725045 328 | Zr 0.749856693 0.000142706 0.755068667 329 | Zr 0.746965185 0.251245380 0.499875748 330 | O 0.624227310 0.624227310 0.104153807 331 | O 0.623248856 0.623248856 0.359128804 332 | O 0.625156988 0.874144577 0.140886290 333 | O 0.874144577 0.625156988 0.140886290 334 | O 0.623630068 0.872954337 0.394385672 335 | O 0.872954337 0.623630068 0.394385672 336 | O 0.875003741 0.875003741 0.100670052 337 | O 0.874997882 0.874997882 0.355700396 338 | Zr 0.499523586 0.499523586 -0.004057943 339 | Zr 0.502431262 0.750629301 0.246337395 340 | Zr 0.750629301 0.502431262 0.246337395 341 | Zr 0.749391052 0.749391052 -0.005749174 342 | O 0.632117549 0.632117549 0.614355011 343 | O 0.623937346 0.623937346 0.864019975 344 | O 0.622189105 0.882600474 0.645973009 345 | O 0.882600474 0.622189105 0.645973009 346 | O 0.625148824 0.874507899 0.900313581 347 | O 0.874507899 0.625148824 0.900313581 348 | O 0.874997550 0.874997550 0.609292757 349 | O 0.874998968 0.874998968 0.860732671 350 | Zr 0.509296679 0.509296679 0.511490822 351 | Zr 0.503026576 0.753201014 0.755126269 352 | Zr 0.753201014 0.503026576 0.755126269 353 | Zr 0.752538644 0.752538644 0.499403990 354 | K_POINTS gamma 355 | EOF 356 | # 357 | cat > test_4.in << EOF 358 | &CONTROL 359 | outdir = "$SCRATCH_DIR", 360 | pseudo_dir = "$PSEUDO_DIR", 361 | / 362 | &SYSTEM 363 | nosym = .TRUE., 364 | ibrav = 0, 365 | celldm(1) = 9.4205D0, 366 | nat = 27, 367 | ntyp = 1, 368 | ecutwfc = 25.D0, 369 | ecutrho = 200.D0, 370 | nspin = 2, 371 | starting_magnetization = 0.2, 372 | occupations = "smearing", 373 | degauss = 0.03, 374 | smearing = "m-p", 375 | / 376 | &ELECTRONS 377 | diago_david_ndim = 3, 378 | conv_thr = 1.0D-8, 379 | mixing_mode = "local-TF", 380 | mixing_beta = 0.3D0, 381 | !tqr=.true. 382 | / 383 | ATOMIC_SPECIES 384 | Ni 1.0 Ni-pbe-us.van 385 | ATOMIC_POSITIONS bohr 386 | Ni 2.439517811 17.638856161 3.821747010 387 | Ni 4.846478293 13.554044534 3.706780995 388 | Ni 7.155630272 9.467729629 3.858729832 389 | Ni 4.815605572 21.701436249 3.811182901 390 | Ni 7.174913802 17.593099934 3.740003759 391 | Ni 9.583597077 13.523783949 3.733828854 392 | Ni 11.876375223 17.663300748 3.843058304 393 | Ni 14.231685096 13.568494164 3.786619345 394 | Ni 16.581686335 9.479236118 3.800600054 395 | Ni 2.321936411 14.988202853 -0.043141977 396 | Ni 4.696666302 10.888860445 -0.032404402 397 | Ni 7.039480132 6.820140430 -0.011147830 398 | Ni 4.675740433 19.054980558 -0.021466924 399 | Ni 7.058491010 14.968656678 -0.068488067 400 | Ni 9.380392234 10.882527495 -0.043347197 401 | Ni 11.750313530 14.998409511 -0.051923032 402 | Ni 14.092167541 10.900993598 -0.013313201 403 | Ni 16.467812943 6.805087208 -0.021769523 404 | Ni 4.710250001 16.316784615 -3.845903015 405 | Ni 7.065375001 12.237588474 -3.845903015 406 | Ni 9.420500001 8.158392334 -3.845903015 407 | Ni -2.355125000 20.395980850 -3.845903015 408 | Ni 9.420500001 16.316784615 -3.845903015 409 | Ni 2.355125002 12.237588474 -3.845903015 410 | Ni 7.062224016 20.395980850 -3.845903015 411 | Ni 11.772474017 12.237588474 -3.845903015 412 | Ni 14.127599017 16.316784615 -3.845903015 413 | K_POINTS automatic 414 | 2 2 1 0 0 0 415 | CELL_PARAMETERS { hexagonal } 416 | 1.50000 0.00000000000000000000 0.00000 417 | -0.75000 1.29903810567665797012 0.00000 418 | 0.00000 0.00000000000000000000 2.20000 419 | EOF 420 | # 421 | # ... the benchmark starts here 422 | # 423 | for i in $( seq ${num_of_tests} ); do 424 | # 425 | printf " working on test_${i} ..." 426 | # 427 | $PREFIX $EXE $POSTFIX -in $PWD/test_${i}.in &> $PWD/test_${i}.out 428 | # 429 | printf " done\n" 430 | # 431 | done 432 | # 433 | # ... end of tests 434 | # 435 | # ... output files are parsed here (the bench score is also computed here) 436 | # 437 | printf "\n %s %s %s %s %s %s %s\n\n" \ 438 | "test" "nbndx" "npwx" "cpu-time" "I/O-time" "total energy" "ref. energy" 439 | # 440 | score="0.0" 441 | # 442 | for i in $( seq ${num_of_tests} ); do 443 | # 444 | file=test_${i}.out 445 | # 446 | check=$( grep "convergence has been achieved" ${file} | awk '{print $4}' ) 447 | # 448 | if [[ "${check}" != "achieved" ]]; then 449 | # 450 | echo "test_${i} : convergence has NOT been achieved"; exit 451 | # 452 | fi 453 | # 454 | tcpu=$( grep "electrons" ${file} | grep CPU | awk '{print $3}' ) 455 | tio=$( grep "davcio" ${file} | awk '{print $3}' ) 456 | nbndx=$( grep "Kohn-Sham Wave" ${file} | cut -d'(' -f2 | awk '{print $2}' \ 457 | | sed 's/)//' ) 458 | npwx=$( grep "Kohn-Sham Wave" ${file} | cut -d'(' -f2 | awk '{print $1}' \ 459 | | sed 's/,//' ) 460 | ener=$( grep "! total energy" ${file} | awk '{print $5}' ) 461 | # 462 | printf " %i %4i %5i %10s %10s %16.8f %16.8f\n" \ 463 | ${i} ${nbndx} ${npwx} ${tcpu} ${tio} ${ener} ${ref_e[${i}]} 464 | # 465 | tcpu=$( echo ${tcpu} | awk -F s '{print $1}' ) 466 | # 467 | result=$( echo "(${ref_t[${i}]}/${tcpu}*100.0)/${num_of_tests}.0" | bc -l ) 468 | # 469 | score=$( echo "${score} + ${result}" | bc -l ) 470 | # 471 | done 472 | # 473 | message="(100.00 is the score of the reference system)" 474 | # 475 | printf "\n $ARCH score is %6.2f ${message}\n\n" ${score} 476 | # 477 | # ... end of the script 478 | # 479 | --------------------------------------------------------------------------------