├── lecture 3 - VASP ├── Notes on programming project │ ├── python │ │ ├── get-surface-energy │ │ │ ├── 100 │ │ │ │ ├── CHGCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── e_InPd2-100-surf.299779 │ │ │ │ ├── KPOINTS │ │ │ │ ├── DOSCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── run.sh │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── POSCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── XDATCAR │ │ │ │ └── OSZICAR │ │ │ ├── 110 │ │ │ │ ├── CHGCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── DOSCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── e_InPd2-110-surf.299780 │ │ │ │ ├── run.sh │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── POSCAR │ │ │ │ └── CONTCAR │ │ │ ├── 111 │ │ │ │ ├── CHGCAR │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── DOSCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── e_InPd2-111-surf.299781 │ │ │ │ ├── run.sh │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── POSCAR │ │ │ │ ├── CONTCAR │ │ │ │ ├── XDATCAR │ │ │ │ └── OSZICAR │ │ │ ├── 010 │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── e_InPd2-010.285326 │ │ │ │ ├── KPOINTS │ │ │ │ ├── DOSCAR │ │ │ │ ├── PCDAT │ │ │ │ ├── run.sh │ │ │ │ ├── IBZKPT │ │ │ │ ├── INCAR │ │ │ │ ├── p4vasp.log │ │ │ │ ├── POSCAR │ │ │ │ └── CONTCAR │ │ │ ├── bulk │ │ │ │ ├── REPORT │ │ │ │ ├── WAVECAR │ │ │ │ ├── e_InPd2bulk.285194 │ │ │ │ ├── KPOINTS │ │ │ │ ├── PCDAT │ │ │ │ ├── run.sh │ │ │ │ ├── POSCAR │ │ │ │ ├── CONTCAR.cif │ │ │ │ ├── p4vasp.log │ │ │ │ ├── CONTCAR │ │ │ │ ├── INCAR │ │ │ │ ├── IBZKPT │ │ │ │ ├── XDATCAR │ │ │ │ ├── DOSCAR │ │ │ │ └── OSZICAR │ │ │ ├── formula-for-energy.png │ │ │ └── get-surface-energy.ipynb │ │ ├── slab-gen │ │ │ ├── cell.png │ │ │ ├── .ipynb_checkpoints │ │ │ │ ├── cell-checkpoint.png │ │ │ │ └── slab-gen-checkpoint.ipynb │ │ │ ├── CONTCAR_input │ │ │ ├── slab-gen.ipynb │ │ │ ├── POSCAR_100_output │ │ │ ├── POSCAR_111_output │ │ │ └── POSCAR_711_output │ │ └── to-install-anaconda.mp4 │ └── bash │ │ ├── k-gen │ │ ├── KPOINTS_output │ │ ├── kgen.sh │ │ └── POSCAR_input │ │ ├── add-mol │ │ ├── CONTCAR_mol_input │ │ ├── addmol.sh │ │ ├── CONTCAR_surface_input │ │ └── POSCAR_output │ │ └── ordtor │ │ ├── POSCAR_input │ │ ├── POSCAR_output │ │ └── ordtor.sh ├── 3rd-class.pdf ├── handsonIII.pdf └── VASP-notes │ ├── 1_optionic.pdf │ ├── 2_optelectron.pdf │ └── 3_performance.pdf ├── .gitattributes ├── Linux_bash_cheat_sheet.pdf ├── lecture 1 - VASP ├── 1st-class.pdf ├── handsonI.pdf ├── VASP-notes │ ├── 3_pseudopp1.pdf │ ├── 1_comput_mat.pdf │ └── 2_dft_introd.pdf └── additional-material │ └── DFT.pdf ├── lecture 2 - VASP ├── 2nd-class.pdf ├── handsonII.pdf └── VASP-notes │ ├── 1_pseudopp2.pdf │ └── 2_k-points.pdf ├── lecture 4 - VASP ├── 4th-class.pdf ├── handsonIV.pdf └── VASP-notes │ ├── 1_accuracy.pdf │ ├── 3_dft_depth.pdf │ ├── 4_magnetism.pdf │ ├── 0_vasp_summary.pdf │ └── 2_pseudoppdatabase.pdf ├── lecture 5 - Blender ├── notes.pdf ├── blender-file.blend ├── final-figure.png └── structures │ └── Cs-TS.xyz └── README.txt /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/REPORT: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/WAVECAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/CHGCAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/REPORT: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/WAVECAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/CHGCAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/REPORT: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/WAVECAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/CHGCAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/REPORT: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/WAVECAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/REPORT: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /.gitattributes: -------------------------------------------------------------------------------- 1 | # Auto detect text files and perform LF normalization 2 | * text=auto 3 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/WAVECAR: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /lecture 3 - 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VASP/Notes on programming project/python/get-surface-energy/010/DOSCAR: -------------------------------------------------------------------------------- 1 | 48 48 0 0 2 | 0.3275121E+02 0.8392901E-09 0.1145020E-08 0.1635850E-08 0.1500000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | alloy-surf 6 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/DOSCAR: -------------------------------------------------------------------------------- 1 | 24 24 0 0 2 | 0.4432156E+02 0.8478000E-09 0.8392901E-09 0.1494930E-08 0.1500000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | alloy-surf 6 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/DOSCAR: -------------------------------------------------------------------------------- 1 | 24 24 0 0 2 | 0.4066557E+02 0.8392901E-09 0.7123600E-09 0.1632400E-08 0.1500000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | alloy-surf 6 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/DOSCAR: -------------------------------------------------------------------------------- 1 | 24 24 0 0 2 | 0.4351382E+02 0.7123600E-09 0.9402701E-09 0.1618590E-08 0.1500000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | alloy-surf 6 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/PCDAT: -------------------------------------------------------------------------------- 1 | 1 48 1 0 0.3275121E+02 0.1000000E-03 2 | CAR 3 | alloy-surf 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.1500000E-15 0.8392901E-09 0.1145020E-08 0.1635850E-08 12 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/PCDAT: -------------------------------------------------------------------------------- 1 | 1 24 1 0 0.4432156E+02 0.1000000E-03 2 | CAR 3 | alloy-surf 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.1500000E-15 0.8478000E-09 0.8392901E-09 0.1494930E-08 12 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/PCDAT: -------------------------------------------------------------------------------- 1 | 1 24 1 0 0.4066557E+02 0.1000000E-03 2 | CAR 3 | alloy-surf 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.1500000E-15 0.8392901E-09 0.7123600E-09 0.1632400E-08 12 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/PCDAT: -------------------------------------------------------------------------------- 1 | 1 24 1 0 0.4351382E+02 0.1000000E-03 2 | CAR 3 | alloy-surf 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.1500000E-15 0.7123600E-09 0.9402701E-09 0.1618590E-08 12 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/PCDAT: -------------------------------------------------------------------------------- 1 | 1 12 1 0 0.1624061E+02 0.1000000E-03 2 | CAR 3 | bulk 4 | 0 0 0 5 | 1 1 6 | 256 256 256 7 | 256 8 | 0.1000000E-09 9 | 0.6250000E-11 10 | 1 11 | 0.1500000E-15 0.5616760E-09 0.4217100E-09 0.8227800E-09 12 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/e_InPd2-111-surf.299781: -------------------------------------------------------------------------------- 1 | rm: no s’ha pogut eliminar «/scratch/270306.1.c12m48ib.q/machines.270306»: S’ha denegat el permís 2 | rm: no s’ha pogut eliminar «/scratch/270306.1.c12m48ib.q/sge_machinefile_hnguyen.2481»: S’ha denegat el permís 3 | rm: no s’ha pogut eliminar «/scratch/270306.1.c12m48ib.q/qrsh_client_cache»: S’ha denegat el permís 4 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/bash/add-mol/CONTCAR_mol_input: -------------------------------------------------------------------------------- 1 | C O 2 | 1.0 3 | +15.0000000000 +0.0000000000 +0.0000000000 4 | +0.0000000000 +15.0000000000 +0.0000000000 5 | +0.0000000000 +0.0000000000 +15.0000000000 6 | C O 7 | 1 1 8 | Selective 9 | Cartesian 10 | +7.5000000000 +7.5000000000 +6.3565212870 T T T 11 | +7.5000000000 +7.5000000000 +7.5000000000 T T T 12 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/e_InPd2-110-surf.299780: -------------------------------------------------------------------------------- 1 | rm: no s’ha pogut eliminar «/scratch/Gau-12001.inp»: L’operació no és permesa 2 | rm: no s’ha pogut eliminar «/scratch/Gau-12002.chk»: L’operació no és permesa 3 | rm: no s’ha pogut eliminar «/scratch/Gau-12002.d2e»: L’operació no és permesa 4 | rm: no s’ha pogut eliminar «/scratch/Gau-12002.int»: L’operació no és permesa 5 | rm: no s’ha pogut eliminar «/scratch/Gau-12002.rwf»: L’operació no és permesa 6 | rm: no s’ha pogut eliminar «/scratch/Gau-12002.skr»: L’operació no és permesa 7 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/run.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | ### SGE Parameters ####################### 3 | #$ -S /bin/bash 4 | #$ -N InPd2-010 5 | #$ -cwd 6 | #$ -masterq c12m48ib.q 7 | #$ -pe c12m48ib_mpi 12 8 | #$ -m ae 9 | #$ -M fdattila@iciq.es 10 | #$ -o o_$JOB_NAME.$JOB_ID 11 | #$ -e e_$JOB_NAME.$JOB_ID 12 | ### Load Environment Variables ########### 13 | . /etc/profile.d/modules.sh 14 | module load vasp/5.4.4 15 | ### Run Job ############################## 16 | export OMP_NUM_THREADS=1 17 | echo $PWD >> o_$JOB_NAME.$JOB_ID 18 | echo $TMP >> o_$JOB_NAME.$JOB_ID 19 | ~/bin/savecalc ; mpirun -np $NSLOTS vasp_std ; rm -f CHG* 20 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/run.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | ### SGE Parameters ####################### 3 | #$ -S /bin/bash 4 | #$ -N InPd2-100-surf 5 | #$ -cwd 6 | #$ -masterq c12m48ib.q 7 | #$ -pe c12m48ib_mpi 12 8 | #$ -m ae 9 | #$ -M fdattila@iciq.es 10 | #$ -o o_$JOB_NAME.$JOB_ID 11 | #$ -e e_$JOB_NAME.$JOB_ID 12 | ### Load Environment Variables ########### 13 | . /etc/profile.d/modules.sh 14 | module load vasp/5.4.4 15 | ### Run Job ############################## 16 | export OMP_NUM_THREADS=1 17 | echo $PWD >> o_$JOB_NAME.$JOB_ID 18 | echo $TMP >> o_$JOB_NAME.$JOB_ID 19 | ~/bin/savecalc ; mpirun -np $NSLOTS vasp_std ; rm -f CHG 20 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/run.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | ### SGE Parameters ####################### 3 | #$ -S /bin/bash 4 | #$ -N InPd2-110-surf 5 | #$ -cwd 6 | #$ -masterq c12m48ib.q 7 | #$ -pe c12m48ib_mpi 12 8 | #$ -m ae 9 | #$ -M fdattila@iciq.es 10 | #$ -o o_$JOB_NAME.$JOB_ID 11 | #$ -e e_$JOB_NAME.$JOB_ID 12 | ### Load Environment Variables ########### 13 | . /etc/profile.d/modules.sh 14 | module load vasp/5.4.4 15 | ### Run Job ############################## 16 | export OMP_NUM_THREADS=1 17 | echo $PWD >> o_$JOB_NAME.$JOB_ID 18 | echo $TMP >> o_$JOB_NAME.$JOB_ID 19 | ~/bin/savecalc ; mpirun -np $NSLOTS vasp_std ; rm -f CHG 20 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/run.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | ### SGE Parameters ####################### 3 | #$ -S /bin/bash 4 | #$ -N InPd2-111-surf 5 | #$ -cwd 6 | #$ -masterq c12m48ib.q 7 | #$ -pe c12m48ib_mpi 12 8 | #$ -m ae 9 | #$ -M fdattila@iciq.es 10 | #$ -o o_$JOB_NAME.$JOB_ID 11 | #$ -e e_$JOB_NAME.$JOB_ID 12 | ### Load Environment Variables ########### 13 | . /etc/profile.d/modules.sh 14 | module load vasp/5.4.4 15 | ### Run Job ############################## 16 | export OMP_NUM_THREADS=1 17 | echo $PWD >> o_$JOB_NAME.$JOB_ID 18 | echo $TMP >> o_$JOB_NAME.$JOB_ID 19 | ~/bin/savecalc ; mpirun -np $NSLOTS vasp_std ; rm -f CHG 20 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/run.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | ### SGE Parameters ####################### 3 | #$ -S /bin/bash 4 | #$ -N InPd2bulk 5 | #$ -cwd 6 | #$ -masterq c12m48ib.q 7 | #$ -pe c12m48ib_mpi 12 8 | #$ -m ae 9 | #$ -M fdattila@iciq.es 10 | #$ -o o_$JOB_NAME.$JOB_ID 11 | #$ -e e_$JOB_NAME.$JOB_ID 12 | ### Load Environment Variables ########### 13 | . /etc/profile.d/modules.sh 14 | module load vasp/5.4.4 15 | ### Run Job ############################## 16 | export OMP_NUM_THREADS=1 17 | echo $PWD >> o_$JOB_NAME.$JOB_ID 18 | echo $TMP >> o_$JOB_NAME.$JOB_ID 19 | ~/bin/savecalc ; mpirun -np $NSLOTS vasp_std ; rm -f CHG* 20 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/IBZKPT: -------------------------------------------------------------------------------- 1 | Automatically generated mesh 2 | 7 3 | Reciprocal lattice 4 | 0.00000000000000 0.00000000000000 0.00000000000000 1 5 | 0.25000000000000 0.00000000000000 0.00000000000000 2 6 | 0.50000000000000 0.00000000000000 0.00000000000000 1 7 | 0.00000000000000 0.33333333333333 0.00000000000000 2 8 | 0.25000000000000 0.33333333333333 0.00000000000000 2 9 | 0.50000000000000 0.33333333333333 0.00000000000000 2 10 | -0.25000000000000 0.33333333333333 0.00000000000000 2 11 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/IBZKPT: -------------------------------------------------------------------------------- 1 | Automatically generated mesh 2 | 9 3 | Reciprocal lattice 4 | 0.00000000000000 0.00000000000000 0.00000000000000 1 5 | 0.25000000000000 0.00000000000000 0.00000000000000 2 6 | 0.50000000000000 0.00000000000000 0.00000000000000 1 7 | 0.00000000000000 0.25000000000000 0.00000000000000 2 8 | 0.25000000000000 0.25000000000000 0.00000000000000 4 9 | 0.50000000000000 0.25000000000000 0.00000000000000 2 10 | 0.00000000000000 0.50000000000000 0.00000000000000 1 11 | 0.25000000000000 0.50000000000000 0.00000000000000 2 12 | 0.50000000000000 0.50000000000000 0.00000000000000 1 13 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/slab-gen/CONTCAR_input: -------------------------------------------------------------------------------- 1 | Silver - 3C 2 | 1.00000000000000 3 | 4.1461757515646962 0.0000000000000000 -0.0000000000000000 4 | 0.0000000000000000 4.1461757515646962 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 4.1461757515646962 6 | Ag 7 | 4 8 | Selective dynamics 9 | Direct 10 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F 11 | 0.0000000000000000 0.5000000000000000 0.5000000000000000 T T T 12 | 0.5000000000000000 0.0000000000000000 0.5000000000000000 T T T 13 | 0.5000000000000000 0.5000000000000000 0.0000000000000000 T T T 14 | 15 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 16 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 17 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 18 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 19 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/POSCAR: -------------------------------------------------------------------------------- 1 | Indium palladium (1/2) 2 | 1.0 3 | +5.6167597771 +0.0000000000 +0.0000000000 4 | +0.0000000000 +4.2171001434 +0.0000000000 5 | +0.0000000000 +0.0000000000 +8.2278003693 6 | In Pd 7 | 4 8 8 | Selective 9 | Direct 10 | +0.8222000000 +0.2500000000 +0.3989000020 F F F 11 | +0.1778000000 +0.7500000000 +0.6010999680 T T T 12 | +0.6778000000 +0.7500000000 +0.8989000320 T T T 13 | +0.3222000000 +0.2500000000 +0.1010999980 T T T 14 | +0.8399999740 +0.2500000000 +0.0723000020 T T T 15 | +0.1600000260 +0.7500000000 +0.9276999830 T T T 16 | +0.6600000260 +0.7500000000 +0.5723000170 T T T 17 | +0.3399999740 +0.2500000000 +0.4276999830 T T T 18 | +0.9329000120 +0.2500000000 +0.7318000200 T T T 19 | +0.0670999880 +0.7500000000 +0.2681999800 T T T 20 | +0.5670999880 +0.7500000000 +0.2318000200 T T T 21 | +0.4329000120 +0.2500000000 +0.7681999800 T T T 22 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/IBZKPT: -------------------------------------------------------------------------------- 1 | Automatically generated mesh 2 | 11 3 | Reciprocal lattice 4 | 0.00000000000000 0.00000000000000 0.00000000000000 1 5 | 0.25000000000000 0.00000000000000 0.00000000000000 2 6 | 0.50000000000000 0.00000000000000 0.00000000000000 1 7 | 0.00000000000000 0.20000000000000 0.00000000000000 2 8 | 0.25000000000000 0.20000000000000 0.00000000000000 2 9 | 0.50000000000000 0.20000000000000 0.00000000000000 2 10 | -0.25000000000000 0.20000000000000 0.00000000000000 2 11 | 0.00000000000000 0.40000000000000 0.00000000000000 2 12 | 0.25000000000000 0.40000000000000 0.00000000000000 2 13 | 0.50000000000000 0.40000000000000 0.00000000000000 2 14 | -0.25000000000000 0.40000000000000 0.00000000000000 2 15 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/IBZKPT: -------------------------------------------------------------------------------- 1 | Automatically generated mesh 2 | 11 3 | Reciprocal lattice 4 | 0.00000000000000 0.00000000000000 0.00000000000000 1 5 | 0.20000000000000 -0.00000000000000 0.00000000000000 2 6 | 0.40000000000000 -0.00000000000000 0.00000000000000 2 7 | 0.00000000000000 0.25000000000000 0.00000000000000 2 8 | 0.20000000000000 0.25000000000000 0.00000000000000 2 9 | 0.40000000000000 0.25000000000000 0.00000000000000 2 10 | -0.40000000000000 0.25000000000000 0.00000000000000 2 11 | -0.20000000000000 0.25000000000000 0.00000000000000 2 12 | 0.00000000000000 0.50000000000000 0.00000000000000 1 13 | 0.20000000000000 0.50000000000000 0.00000000000000 2 14 | 0.40000000000000 0.50000000000000 0.00000000000000 2 15 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/INCAR: -------------------------------------------------------------------------------- 1 | general: 2 | SYSTEM = alloy-surf 3 | ISTART = 0 # 0: new, 2: read WC 4 | ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new 5 | GGA = PE # PE: PBE 6 | ISPIN = 1 # No spin. To include if needed. 7 | 8 | electronic steps: 9 | ENCUT = 450 # [eV] 10 | EDIFF = 1E-5 # [eV] 11 | ISMEAR = 0 12 | SIGMA = 0.03 # [eV] 13 | ALGO = Fast 14 | LREAL = Auto 15 | NELM = 100 # 40 16 | NELMIN = 5 # 2 17 | NELMDL = -7 # 1 from the second run 18 | AMIX = 0.10 19 | BMIX = 3.00 20 | AMIN = 0.01 21 | 22 | ionic steps: 23 | IBRION = 1 24 | EDIFFG = -3E-2 # 25 | POTIM = 0.150 # 26 | NFREE = 2 # 27 | NSW = 200 # 28 | 29 | dipole correction: 30 | LDIPOL = T 31 | IDIPOL = 3 32 | 33 | files to write: 34 | LWAVE = F # WAVECAR not printed. 35 | LCHARG = F # CHG / CHGCAR not printed. To change for charge analysis 36 | LAECHG = F # Partial charge not printed. To change for bader charge analysis. 37 | NWRITE = 0 38 | 39 | parallelization 40 | KPAR = 1 ; NPAR = 12 ; NBANDS = 408 ; 41 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/CONTCAR.cif: -------------------------------------------------------------------------------- 1 | data_1 2 | _audit_creation_method 'Generated by vasp2cif' 3 | _cell_length_a 5.7251 4 | _cell_length_b 4.2390 5 | _cell_length_c 8.3929 6 | _cell_angle_alpha 90.00 7 | _cell_angle_beta 89.98 8 | _cell_angle_gamma 90.00 9 | 10 | _symmetry_space_group_name_H-M 'P 1' 11 | loop_ 12 | _atom_site_label 13 | _atom_site_type_symbol 14 | _atom_site_fract_x 15 | _atom_site_fract_y 16 | _atom_site_fract_z 17 | _atom_site_U_iso_or_equiv 18 | _atom_site_adp_type 19 | _atom_site_occupancy 20 | In1 In 0.8222 0.2500 0.3989 0.00000 Uiso 1.0 21 | In2 In 0.1785 0.7500 0.6004 0.00000 Uiso 1.0 22 | In3 In 0.6782 0.7500 0.8992 0.00000 Uiso 1.0 23 | In4 In 0.3219 0.2500 0.1004 0.00000 Uiso 1.0 24 | Pd5 Pd 0.8426 0.2500 0.0720 0.00000 Uiso 1.0 25 | Pd6 Pd 0.1575 0.7500 0.9274 0.00000 Uiso 1.0 26 | Pd7 Pd 0.6578 0.7500 0.5721 0.00000 Uiso 1.0 27 | Pd8 Pd 0.3429 0.2500 0.4275 0.00000 Uiso 1.0 28 | Pd9 Pd 0.9322 0.2500 0.7299 0.00000 Uiso 1.0 29 | Pd10 Pd 0.0677 0.7500 0.2695 0.00000 Uiso 1.0 30 | Pd11 Pd 0.5678 0.7500 0.2302 0.00000 Uiso 1.0 31 | Pd12 Pd 0.4325 0.2500 0.7694 0.00000 Uiso 1.0 32 | 33 | 34 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/INCAR: -------------------------------------------------------------------------------- 1 | general: 2 | SYSTEM = alloy-surf 3 | ISTART = 0 # 0: new, 2: read WC 4 | ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new 5 | GGA = PE # PE: PBE 6 | ISPIN = 1 # No spin. To include if needed. 7 | 8 | electronic steps: 9 | ENCUT = 450 # [eV] 10 | EDIFF = 1E-5 # [eV] 11 | ISMEAR = 0 12 | SIGMA = 0.03 # [eV] 13 | ALGO = Fast 14 | LREAL = Auto 15 | NELM = 100 # 40 16 | NELMIN = 5 # 2 17 | NELMDL = -7 # 1 from the second run 18 | AMIX = 0.10 19 | BMIX = 3.00 20 | AMIN = 0.01 21 | 22 | ionic steps: 23 | IBRION = 1 24 | EDIFFG = -3E-2 # 25 | POTIM = 0.150 # 26 | NFREE = 2 # 27 | NSW = 200 # 28 | 29 | dipole correction: 30 | LDIPOL = T 31 | IDIPOL = 3 32 | 33 | files to write: 34 | LWAVE = F # WAVECAR not printed. 35 | LCHARG = F # CHG / CHGCAR not printed. To change for charge analysis 36 | LAECHG = F # Partial charge not printed. To change for bader charge analysis. 37 | NWRITE = 0 38 | 39 | parallelization 40 | KPAR = 1 ; NPAR = 12 ; NBANDS = 120 ; # To change according to the number of electrons. 41 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/INCAR: -------------------------------------------------------------------------------- 1 | general: 2 | SYSTEM = alloy-surf 3 | ISTART = 0 # 0: new, 2: read WC 4 | ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new 5 | GGA = PE # PE: PBE 6 | ISPIN = 1 # No spin. To include if needed. 7 | 8 | electronic steps: 9 | ENCUT = 450 # [eV] 10 | EDIFF = 1E-5 # [eV] 11 | ISMEAR = 0 12 | SIGMA = 0.03 # [eV] 13 | ALGO = Fast 14 | LREAL = Auto 15 | NELM = 100 # 40 16 | NELMIN = 5 # 2 17 | NELMDL = -7 # 1 from the second run 18 | AMIX = 0.10 19 | BMIX = 3.00 20 | AMIN = 0.01 21 | 22 | ionic steps: 23 | IBRION = 1 24 | EDIFFG = -3E-2 # 25 | POTIM = 0.150 # 26 | NFREE = 2 # 27 | NSW = 200 # 28 | 29 | dipole correction: 30 | LDIPOL = T 31 | IDIPOL = 3 32 | 33 | files to write: 34 | LWAVE = F # WAVECAR not printed. 35 | LCHARG = F # CHG / CHGCAR not printed. To change for charge analysis 36 | LAECHG = F # Partial charge not printed. To change for bader charge analysis. 37 | NWRITE = 0 38 | 39 | parallelization 40 | KPAR = 1 ; NPAR = 12 ; NBANDS = 120 ; # To change according to the number of electrons. 41 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/INCAR: -------------------------------------------------------------------------------- 1 | general: 2 | SYSTEM = alloy-surf 3 | ISTART = 0 # 0: new, 2: read WC 4 | ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new 5 | GGA = PE # PE: PBE 6 | ISPIN = 1 # No spin. To include if needed. 7 | 8 | electronic steps: 9 | ENCUT = 450 # [eV] 10 | EDIFF = 1E-5 # [eV] 11 | ISMEAR = 0 12 | SIGMA = 0.03 # [eV] 13 | ALGO = Fast 14 | LREAL = Auto 15 | NELM = 100 # 40 16 | NELMIN = 5 # 2 17 | NELMDL = -7 # 1 from the second run 18 | AMIX = 0.10 19 | BMIX = 3.00 20 | AMIN = 0.01 21 | 22 | ionic steps: 23 | IBRION = 1 24 | EDIFFG = -3E-2 # 25 | POTIM = 0.150 # 26 | NFREE = 2 # 27 | NSW = 200 # 28 | 29 | dipole correction: 30 | LDIPOL = T 31 | IDIPOL = 3 32 | 33 | files to write: 34 | LWAVE = F # WAVECAR not printed. 35 | LCHARG = F # CHG / CHGCAR not printed. To change for charge analysis 36 | LAECHG = F # Partial charge not printed. To change for bader charge analysis. 37 | NWRITE = 0 38 | 39 | parallelization 40 | KPAR = 1 ; NPAR = 12 ; NBANDS = 120 ; # To change according to the number of electrons. 41 | -------------------------------------------------------------------------------- /README.txt: -------------------------------------------------------------------------------- 1 | # VASP-tutorial 2 | Introductory course on the applications of the Vienna Ab Initio Simulation package to electrochemical systems. 3 | All video classes are available at: https://youtube.com/playlist?list=PLN_Wp4_IX03DMW5VdEu75ZrzIogryzEcS. 4 | Given by Dr. Federico Dattila (federico.dattila@polito.it) at the Institute of Chemical Research of Catalonia during September 2021. 5 | 6 | The course consists of 5 classes: 7 | (1) First class covering VASP handson 1 (https://youtu.be/GdaA8y2l-hw) and related tutorial (https://youtu.be/iMPbEImDGlg); 8 | (2) Second class covering VASP handson 2 (https://youtu.be/ZLqVEVwZmkY) and related tutorial (https://youtu.be/YyuFrppO_9g); 9 | (3) Third class covering VASP handson 3 (https://youtu.be/aV_dNwFq7QE) and related tutorial (https://youtu.be/mxQ14gX_C0Y); 10 | (4) Fourth class covering VASP handson 4 (https://youtu.be/xY1oFCHlyVU), related tutorial (https://youtu.be/YFmBUJ3FHQI), and tips on python and bash programming; 11 | (5) Additional class (https://youtu.be/ot9JmNC-UpE) covering an introduction to Blender (https://www.blender.org/), open-source rendering software. 12 | 13 | Each class includes 14 | (a) notes and hands-on exercises provided by the VASP support team; 15 | (b) additional notes prepared by Dr. Federico Dattila; 16 | (c) additional material provided by Dr. Federico Dattila (when applicable). -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/110/POSCAR: -------------------------------------------------------------------------------- 1 | InPd2 2 | 1.0 3 | 8.3929004669 0.0000000000 0.0000000000 4 | 0.0020014715 7.1235997249 0.0000000000 5 | 0.0000000000 0.0000000000 16.3239994049 6 | In Pd 7 | 8 16 8 | Selective 9 | Cartesian 10 | 3.347595481 3.596206869 0.000000000 F F F 11 | 7.546275114 1.672407507 1.212873133 F F F 12 | 0.843296471 5.895419816 1.702429916 F F F 13 | 5.039458972 3.974398610 2.917261913 F F F 14 | 3.347558354 1.073740179 3.406818696 T T T 15 | 7.548239208 6.273540648 4.619528732 T T T 16 | 0.843259156 3.372953232 5.109085272 T T T 17 | 5.039421594 1.451932132 6.324080852 T T T 18 | 0.603982778 3.690096038 0.069540235 F F F 19 | 6.125871535 4.102338546 0.374799022 F F F 20 | 1.931197830 1.164494847 0.836768181 F F F 21 | 4.800930688 1.578589671 1.143332959 F F F 22 | 3.588641302 5.992015807 1.773929076 F F F 23 | 6.458373535 6.404330073 2.079187802 F F F 24 | 2.262020806 3.464562726 2.539687813 F F F 25 | 7.783909949 3.877731710 2.845762753 F F F 26 | 0.603945463 1.167629242 3.476358992 T T T 27 | 6.125834658 1.579871962 3.781454378 T T T 28 | 1.933162049 5.765627776 4.243423841 T T T 29 | 4.802894782 6.179722812 4.550151411 T T T 30 | 3.588687968 3.469549224 5.180747650 T T T 31 | 6.458336657 3.881863064 5.486006498 T T T 32 | 2.261983429 0.942096036 5.946506265 T T T 33 | 7.783872571 1.355264808 6.252418474 T T T 34 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/POSCAR: -------------------------------------------------------------------------------- 1 | InPd2 2 | 1.0 3 | 7.1236000061 0.0000000000 0.0000000000 4 | -2.5248421355 9.0573697870 0.0000000000 5 | 0.0000000000 0.0000000000 16.1858997345 6 | In Pd 7 | 8 16 8 | Selective 9 | Cartesian 10 | -0.852621859 7.828103428 0.969211670 F F F 11 | 1.072376552 3.486181664 1.422740552 F F F 12 | 3.973455919 1.735210882 1.605317504 F F F 13 | 3.370862874 6.447488570 2.058037137 F F F 14 | 6.273350228 0.051536434 4.126109654 T T T 15 | 5.673506694 4.766984534 4.579638476 T T T 16 | 1.451011339 3.015923054 4.762215428 T T T 17 | 0.848321965 7.728291169 5.214773224 T T T 18 | 5.990686988 2.649914633 0.000000000 F F F 19 | 3.462878482 4.166571301 0.210902274 F F F 20 | 1.165459582 6.054489512 0.455147499 F F F 21 | 6.403736526 0.105880653 1.362205323 F F F 22 | -1.359828257 5.112704158 1.665529057 F F F 23 | 1.352754367 8.222733406 2.571291999 F F F 24 | 1.579256259 1.053009808 2.815051772 F F F 25 | 6.178689883 2.569123038 3.029029322 F F F 26 | 3.468217199 3.930717232 3.156897924 T T T 27 | 0.940362432 5.447283204 3.367800078 T T T 28 | -1.357010312 7.335292112 3.612045363 T T T 29 | 3.881266724 1.386683304 4.519103006 T T T 30 | 3.241327310 6.393416061 4.822426740 T T T 31 | 1.355152016 0.446075455 5.728189682 T T T 32 | 6.180386496 2.333812340 5.971787858 T T T 33 | 3.656219670 3.849925638 6.185927247 T T T 34 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/010/p4vasp.log: -------------------------------------------------------------------------------- 1 | STATUS:Searching for applets 2 | STATUS:Creating menu items 3 | MSG :Add menu Edit::New 4 | MSG :Add menu Structure::Window 5 | MSG :Add menu Structure::Control 6 | MSG :Add menu Electronic::DOS + bands 7 | MSG :Add menu Electronic::Local DOS+bands control 8 | MSG :Add menu Edit::Builder 9 | MSG :Add menu Database::Commit 10 | MSG :Add menu Database::Query 11 | MSG :Add menu Electronic::Dielectric function 12 | MSG :Add menu Edit::Edit sub-Z-matrix 13 | MSG :Add menu Convergence::Energy 14 | MSG :Add menu Structure::Export 15 | MSG :Add menu Convergence::Forces 16 | MSG :Add menu Edit::Info 17 | MSG :Add menu Electronic::View k-points 18 | MSG :Add menu Structure::Lattice 19 | MSG :Add menu Electronic::Local potential 20 | MSG :Add menu Structure::Measure 21 | MSG :Add menu Edit::Move atoms 22 | MSG :Add menu Edit::Multiply cell 23 | MSG :Add menu Edit::Rotate atoms 24 | MSG :Add menu Electronic::STM Window 25 | MSG :Add menu Electronic::STM Control 26 | MSG :Add menu Convergence::Selected forces 27 | MSG :Add menu Structure::Show/hide atoms 28 | MSG :Add menu Structure::Show (old) 29 | MSG :Add menu MD::VAC 30 | STATUS:Initializing toolbar buttons 31 | STATUS:Initializing selection applet 32 | STATUS:reading POSCAR 33 | STATUS:loading setup 34 | ERROR : Can not read setup.xml 35 | STATUS:setup loaded 36 | STATUS:reading vasprun.xml 37 | STATUS:reading vasprun.xml OK 38 | STATUS:OK 39 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/p4vasp.log: -------------------------------------------------------------------------------- 1 | STATUS:Searching for applets 2 | STATUS:Creating menu items 3 | MSG :Add menu Edit::New 4 | MSG :Add menu Structure::Window 5 | MSG :Add menu Structure::Control 6 | MSG :Add menu Electronic::DOS + bands 7 | MSG :Add menu Electronic::Local DOS+bands control 8 | MSG :Add menu Edit::Builder 9 | MSG :Add menu Database::Commit 10 | MSG :Add menu Database::Query 11 | MSG :Add menu Electronic::Dielectric function 12 | MSG :Add menu Edit::Edit sub-Z-matrix 13 | MSG :Add menu Convergence::Energy 14 | MSG :Add menu Structure::Export 15 | MSG :Add menu Convergence::Forces 16 | MSG :Add menu Edit::Info 17 | MSG :Add menu Electronic::View k-points 18 | MSG :Add menu Structure::Lattice 19 | MSG :Add menu Electronic::Local potential 20 | MSG :Add menu Structure::Measure 21 | MSG :Add menu Edit::Move atoms 22 | MSG :Add menu Edit::Multiply cell 23 | MSG :Add menu Edit::Rotate atoms 24 | MSG :Add menu Electronic::STM Window 25 | MSG :Add menu Electronic::STM Control 26 | MSG :Add menu Convergence::Selected forces 27 | MSG :Add menu Structure::Show/hide atoms 28 | MSG :Add menu Structure::Show (old) 29 | MSG :Add menu MD::VAC 30 | STATUS:Initializing toolbar buttons 31 | STATUS:Initializing selection applet 32 | STATUS:reading CONTCAR 33 | STATUS:loading setup 34 | ERROR : Can not read setup.xml 35 | STATUS:setup loaded 36 | STATUS:reading vasprun.xml 37 | STATUS:reading vasprun.xml OK 38 | STATUS:OK 39 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/slab-gen/slab-gen.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "code", 5 | "execution_count": 1, 6 | "metadata": {}, 7 | "outputs": [], 8 | "source": [ 9 | "import numpy as np\n", 10 | "import pandas as pd\n", 11 | "import sys\n", 12 | "import re" 13 | ] 14 | }, 15 | { 16 | "cell_type": "markdown", 17 | "metadata": {}, 18 | "source": [ 19 | "Check on https://pymatgen.org/pymatgen.core.surface.html\n", 20 | "\n", 21 | "The script should take the bulk structure CONTCAR_input, the Miller index of the chosen crystalline facet (e.g. 100), \n", 22 | "the number of layers, the vacuum thickness as INPUT parameters, and the xy extension (see email below)" 23 | ] 24 | }, 25 | { 26 | "cell_type": "markdown", 27 | "metadata": {}, 28 | "source": [ 29 | "![alt text](cell.png \"Input for the script\")" 30 | ] 31 | }, 32 | { 33 | "cell_type": "code", 34 | "execution_count": null, 35 | "metadata": {}, 36 | "outputs": [], 37 | "source": [] 38 | } 39 | ], 40 | "metadata": { 41 | "kernelspec": { 42 | "display_name": "Python 3", 43 | "language": "python", 44 | "name": "python3" 45 | }, 46 | "language_info": { 47 | "codemirror_mode": { 48 | "name": "ipython", 49 | "version": 3 50 | }, 51 | "file_extension": ".py", 52 | "mimetype": "text/x-python", 53 | "name": "python", 54 | "nbconvert_exporter": "python", 55 | "pygments_lexer": "ipython3", 56 | "version": "3.6.5" 57 | } 58 | }, 59 | "nbformat": 4, 60 | "nbformat_minor": 5 61 | } 62 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/POSCAR: -------------------------------------------------------------------------------- 1 | InPd2 2 | 1.0 3 | +8.4779996872 +0.0000000000 +0.0000000000 4 | +0.0000000000 +8.3929004669 +0.0000000000 5 | +0.0000000000 +0.0000000000 +14.9492998123 6 | In Pd 7 | 8 16 8 | Selective 9 | Cartesian 10 | +3.1792498830 +5.0374188390 +0.6342987690 F F F 11 | +1.0597499610 +0.8413043390 +1.4553143570 F F F 12 | +3.1792498830 +7.5462244430 +3.4951462060 T T T 13 | +1.0597499610 +3.3475923430 +4.3196001240 T T T 14 | +7.4182497266 +5.0374188390 +0.6342987690 F F F 15 | +5.2987498046 +0.8413043390 +1.4553143570 F F F 16 | +7.4182497266 +7.5462244430 +3.4951462060 T T T 17 | +5.2987498046 +3.3475923430 +4.3196001240 T T T 18 | +3.1792498830 +2.2600401250 +0.0000000000 F F F 19 | +3.1792498830 +7.7818974750 +0.5141064020 F F F 20 | +1.0597499610 +3.5866220930 +1.5755066680 F F F 21 | +1.0597499610 +6.4563225230 +2.0885665900 F F F 22 | +3.1792498830 +1.9312064470 +2.8630899820 T T T 23 | +3.1792498830 +4.8009068770 +3.3783922260 T T T 24 | +1.0597499610 +0.6039531360 +4.4363541050 T T T 25 | +1.0597499610 +6.1258099860 +4.9492647770 T T T 26 | +7.4182497266 +2.2600401250 +0.0000000000 F F F 27 | +7.4182497266 +7.7818974750 +0.5141064020 F F F 28 | +5.2987498046 +3.5866220930 +1.5755066680 F F F 29 | +5.2987498046 +6.4563225230 +2.0885665900 F F F 30 | +7.4182497266 +1.9312064470 +2.8630899820 T T T 31 | +7.4182497266 +4.8009068770 +3.3783922260 T T T 32 | +5.2987498046 +0.6039531360 +4.4363541050 T T T 33 | +5.2987498046 +6.1258099860 +4.9492647770 T T T 34 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/slab-gen/.ipynb_checkpoints/slab-gen-checkpoint.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "code", 5 | "execution_count": 1, 6 | "metadata": {}, 7 | "outputs": [], 8 | "source": [ 9 | "import numpy as np\n", 10 | "import pandas as pd\n", 11 | "import sys\n", 12 | "import re" 13 | ] 14 | }, 15 | { 16 | "cell_type": "markdown", 17 | "metadata": {}, 18 | "source": [ 19 | "Check on https://pymatgen.org/pymatgen.core.surface.html\n", 20 | "\n", 21 | "The script should take the bulk structure CONTCAR_input, the Miller index of the chosen crystalline facet (e.g. 100), \n", 22 | "the number of layers, the vacuum thickness as INPUT parameters, and the xy extension (see email below)" 23 | ] 24 | }, 25 | { 26 | "cell_type": "markdown", 27 | "metadata": {}, 28 | "source": [ 29 | "![alt text](cell.png \"Input for the script\")" 30 | ] 31 | }, 32 | { 33 | "cell_type": "code", 34 | "execution_count": null, 35 | "metadata": {}, 36 | "outputs": [], 37 | "source": [] 38 | } 39 | ], 40 | "metadata": { 41 | "kernelspec": { 42 | "display_name": "Python 3", 43 | "language": "python", 44 | "name": "python3" 45 | }, 46 | "language_info": { 47 | "codemirror_mode": { 48 | "name": "ipython", 49 | "version": 3 50 | }, 51 | "file_extension": ".py", 52 | "mimetype": "text/x-python", 53 | "name": "python", 54 | "nbconvert_exporter": "python", 55 | "pygments_lexer": "ipython3", 56 | "version": "3.6.5" 57 | } 58 | }, 59 | "nbformat": 4, 60 | "nbformat_minor": 5 61 | } 62 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/bash/add-mol/addmol.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | # This script takes the CONTCAR of an optimized surface and insert the molecule on top of one of the surface atom of the crystalline facet 4 | 5 | # Remember that to run the script you need to execute the command: 6 | # ./addmolt.sh N (N = label of the active sites where you want to adsorb the molecule) 7 | # on the terminal 8 | # Besides, if the command does not work, you must enable its permission to execute 9 | # chmod +x ordtor.sh 10 | # 11 | 12 | # INPUT 13 | # S1 14 | 15 | # Structure of the files 16 | 17 | # You need to derive from the two CONTCAR how many elements and atoms you have in the systems. 18 | 19 | # Later you will have to adjust the line of elements and number of atoms, so that you are properly accounting for the insterted molecules 20 | # e.g. In Pd -> In Pd C O 21 | # e.g. 12 36 -> 12 36 1 1 22 | 23 | # To adjust those lines, remember the awk -v i="$pos" 'NR==n{$i=b1}1' n=1 b1=${var1[$i]} utility 24 | # b1 is the number of atom of species which you want to add 25 | # n=1 means that you are modifying the first line 26 | 27 | # Finally, you need to use the following command to extract the x,y,z of each of the atom of the molecules 28 | # sed -n "$pos_ads p" $2 | awk '{print $1}' | awk '{s+=$0}END{printf("%.10f\n", s)}' 29 | # where $pos_ads stands for each line of coordinates. 30 | # and use the bc utility to sum these three coordinates with the ones of the active sites (ax_x, as_y, as_z), which you can calculated from 31 | 32 | # ((line_as = 9 + $3)) 33 | 34 | # as_x=$(sed -n "$line_as p" $1 | awk '{print $1}' | awk '{s+=$0}END{printf("%.2f\n", s)}') 35 | # as_y=$(sed -n "$line_as p" $1 | awk '{print $2}' | awk '{s+=$0}END{printf("%.2f\n", s)}') 36 | # as_z=$(sed -n "$line_as p" $1 | awk '{print $3}' | awk '{s+=$0}END{printf("%.2f\n", s)}') 37 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/CONTCAR: -------------------------------------------------------------------------------- 1 | Indium palladium (1/2) 2 | 1.00000000000000 3 | 5.7250912870070785 0.0000000000000000 0.0011673943152462 4 | 0.0000000000000000 4.2390172752642705 0.0000000000000000 5 | 0.0017107225986034 0.0000000000000000 8.3929005981954745 6 | In Pd 7 | 4 8 8 | Selective dynamics 9 | Direct 10 | 0.8222000000000023 0.2500000000000000 0.3989000019999978 F F F 11 | 0.1785340664143544 0.7500000000000000 0.6003681670259107 T T T 12 | 0.6782288355496356 0.7500000000000000 0.8992440215392188 T T T 13 | 0.3219082945044712 0.2500000000000000 0.1004395482607764 T T T 14 | 0.8425910859331858 0.2500000000000000 0.0719578573326244 T T T 15 | 0.1574595087334345 0.7500000000000000 0.9273562254576629 T T T 16 | 0.6577565493359272 0.7500000000000000 0.5721419210334302 T T T 17 | 0.3428863747371348 0.2500000000000000 0.4274754034519679 T T T 18 | 0.9322290309834005 0.2500000000000000 0.7299195628123191 T T T 19 | 0.0676888784914553 0.7500000000000000 0.2694632069747924 T T T 20 | 0.5677637420938577 0.7500000000000000 0.2302496522617989 T T T 21 | 0.4325229464498546 0.2500000000000000 0.7694490187890577 T T T 22 | 23 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 24 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 25 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 26 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 27 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 28 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 29 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 30 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 31 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 32 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 33 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 34 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 35 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/INCAR: -------------------------------------------------------------------------------- 1 | general: 2 | SYSTEM = bulk # Put here the name of you system 3 | ISTART = 0 # 0: new calculation, 2: read a previously generated WC 4 | ICHARG = 2 # 0: WC , 1: CHGCAR read from a previous calculation, 2: new calculation 5 | GGA = PE # PE: PBE; pseudopotential you are using 6 | ISPIN = 1 # No spin 7 | 8 | electronic steps: 9 | ENCUT = 450 # Energy cutoff. Higher because you want the bulk to be fully converged. 10 | EDIFF = 1E-6 # Threshold for energy difference between electronic steps / eV 11 | ISMEAR = 0 # Fermi smearing 12 | SIGMA = 0.03 # Sigma 13 | ALGO = Fast # Algorithm for electronic convergence 14 | LREAL = Auto # Parameter for electronic convergence 15 | NELM = 100 # 40 Maximum number of electronic steps 16 | NELMIN = 5 # 2 Minimum number of electronic steps 17 | NELMDL = -7 # -5 Minimum number of self-consistant electronic steps 18 | AMIX = 0.10 # Converge parameters -> NOT TO BE CHANGED 19 | BMIX = 0.01 # Converge parameters -> NOT TO BE CHANGED 20 | AMIN = 0.10 # Converge parameters -> NOT TO BE CHANGED 21 | 22 | ionic steps: 23 | IBRION = 2 # Overall minimum of energy 24 | ISIF = 3 # Relaxation of atoms positions, cell shape and cell volume 25 | POTIM = 0.15 # [Ų/eV] IBRION=3 & C-H-O: 0.017 # Ionic step for relaxation 26 | EDIFFG = -0.020 # [eV/Å ] relaxation: -0.015; neb: -0.050 Threshold for ionic step convergence 27 | NSW = 100 # Maximum number of ionic steps allowed 28 | NFREE = 2 # Ion displaced both in positive and negative direction: x +- dx 29 | 30 | files to write: 31 | LWAVE = F # Not printing wavecar 32 | LCHARG = F # Not printing CHGCAR 33 | NWRITE = 0 # Low verbosity of OUTCAR 34 | LAECHG = F # Not printing input for Bader charges analysis 35 | 36 | parallelization 37 | KPAR = 1 ; NPAR = 12 ; NBANDS = 60 ; # Parallelization flags! To be changed!!! 38 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/slab-gen/POSCAR_100_output: -------------------------------------------------------------------------------- 1 | Ag 2 | 1.0 3 | +8.7954187905 +0.0000000000 +0.0000000000 4 | +0.0000000000 +8.7954187905 +0.0000000000 5 | +0.0000000000 +0.0000000000 +18.2192993164 6 | Ag 7 | 36 8 | Direct 9 | +0.1666666667 +0.1666666667 +0.0000000000 10 | +0.1666666667 +0.5000000000 +0.0000000000 11 | +0.1666666667 +0.8333333333 +0.0000000000 12 | +0.5000000000 +0.1666666667 +0.0000000000 13 | +0.5000000000 +0.5000000000 +0.0000000000 14 | +0.5000000000 +0.8333333333 +0.0000000000 15 | +0.8333333333 +0.1666666667 +0.0000000000 16 | +0.8333333333 +0.5000000000 +0.0000000000 17 | +0.8333333333 +0.8333333333 +0.0000000000 18 | +0.0000000000 +0.0000000000 +0.1137899980 19 | +0.0000000000 +0.3333333333 +0.1137899980 20 | +0.0000000000 +0.6666666667 +0.1137899980 21 | +0.3333333333 +0.0000000000 +0.1137899980 22 | +0.3333333333 +0.3333333333 +0.1137899980 23 | +0.3333333333 +0.6666666667 +0.1137899980 24 | +0.6666666667 +0.0000000000 +0.1137899980 25 | +0.6666666667 +0.3333333333 +0.1137899980 26 | +0.6666666667 +0.6666666667 +0.1137899980 27 | +0.1666666667 +0.1666666667 +0.2270182782 28 | +0.1666666667 +0.5000000000 +0.2270182782 29 | +0.1666666667 +0.8333333333 +0.2270182782 30 | +0.5000000000 +0.1666666667 +0.2270182782 31 | +0.5000000000 +0.5000000000 +0.2270182782 32 | +0.5000000000 +0.8333333333 +0.2270182782 33 | +0.8333333333 +0.1666666667 +0.2270182782 34 | +0.8333333333 +0.5000000000 +0.2270182782 35 | +0.8333333333 +0.8333333333 +0.2270182782 36 | +0.0000000000 +0.0000000000 +0.3383993010 37 | +0.0000000000 +0.3333333333 +0.3383993010 38 | +0.0000000000 +0.6666666667 +0.3383993010 39 | +0.3333333333 +0.0000000000 +0.3383993010 40 | +0.3333333333 +0.3333333333 +0.3383993010 41 | +0.3333333333 +0.6666666667 +0.3383993010 42 | +0.6666666667 +0.0000000000 +0.3383993010 43 | +0.6666666667 +0.3333333333 +0.3383993010 44 | +0.6666666667 +0.6666666667 +0.3383993010 45 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/slab-gen/POSCAR_111_output: -------------------------------------------------------------------------------- 1 | Ag 2 | 1.0 3 | +8.7953996658 +0.0000000000 +0.0000000000 4 | -4.3976998329 +7.6170395472 +0.0000000000 5 | +0.0000000000 +0.0000000000 +19.1814002991 6 | Ag 7 | 36 8 | Direct 9 | +0.0000000000 +0.0000000000 +0.0000000000 10 | +0.0000000000 +0.3333333333 +0.0000000000 11 | +0.0000000000 +0.6666666667 +0.0000000000 12 | +0.3333333333 +0.0000000000 +0.0000000000 13 | +0.3333333333 +0.3333333333 +0.0000000000 14 | +0.3333333333 +0.6666666667 +0.0000000000 15 | +0.6666666667 +0.0000000000 +0.0000000000 16 | +0.6666666667 +0.3333333333 +0.0000000000 17 | +0.6666666667 +0.6666666667 +0.0000000000 18 | +0.1111133300 +0.2222200033 +0.1247999970 19 | +0.1111133300 +0.5555533367 +0.1247999970 20 | +0.1111133300 +0.8888866700 +0.1247999970 21 | +0.4444466633 +0.2222200033 +0.1247999970 22 | +0.4444466633 +0.5555533367 +0.1247999970 23 | +0.4444466633 +0.8888866700 +0.1247999970 24 | +0.7777799967 +0.2222200033 +0.1247999970 25 | +0.7777799967 +0.5555533367 +0.1247999970 26 | +0.7777799967 +0.8888866700 +0.1247999970 27 | +0.2222164113 +0.1111169220 +0.2462100232 28 | +0.2222164113 +0.4444502553 +0.2462100232 29 | +0.2222164113 +0.7777835887 +0.2462100232 30 | +0.5555497447 +0.1111169220 +0.2462100232 31 | +0.5555497447 +0.4444502553 +0.2462100232 32 | +0.5555497447 +0.7777835887 +0.2462100232 33 | +0.8888830780 +0.1111169220 +0.2462100232 34 | +0.8888830780 +0.4444502553 +0.2462100232 35 | +0.8888830780 +0.7777835887 +0.2462100232 36 | -0.0000002375 +0.0000002375 +0.3690485583 37 | -0.0000002375 +0.3333335708 +0.3690485583 38 | -0.0000002375 +0.6666669042 +0.3690485583 39 | +0.3333330958 +0.0000002375 +0.3690485583 40 | +0.3333330958 +0.3333335708 +0.3690485583 41 | +0.3333330958 +0.6666669042 +0.3690485583 42 | +0.6666664292 +0.0000002375 +0.3690485583 43 | +0.6666664292 +0.3333335708 +0.3690485583 44 | +0.6666664292 +0.6666669042 +0.3690485583 45 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/slab-gen/POSCAR_711_output: -------------------------------------------------------------------------------- 1 | Ag 2 | 1.0 3 | +10.5707502365 +0.0000000000 +0.0000000000 4 | -1.2197047200 +8.7104176524 +0.0000000000 5 | +0.0000000000 +0.0000000000 +20.7087001801 6 | Ag 7 | 48 8 | Direct 9 | +0.1176400040 +0.0196066673 +0.0000000000 10 | +0.1176400040 +0.3529400007 +0.0000000000 11 | +0.1176400040 +0.6862733340 +0.0000000000 12 | +0.8431400060 +0.3071866633 +0.0280399990 13 | +0.8431400060 +0.6405199967 +0.0280399990 14 | +0.8431400060 +0.9738533300 +0.0280399990 15 | +0.5686200260 +0.2614399987 +0.0560700000 16 | +0.5686200260 +0.5947733320 +0.0560700000 17 | +0.5686200260 +0.9281066653 +0.0560700000 18 | +0.2941200140 +0.2156866593 +0.0841099990 19 | +0.2941200140 +0.5490199927 +0.0841099990 20 | +0.2941200140 +0.8823533260 +0.0841099990 21 | +0.0196000000 +0.1699333387 +0.1121400000 22 | +0.0196000000 +0.5032666720 +0.1121400000 23 | +0.0196000000 +0.8366000053 +0.1121400000 24 | +0.7451000220 +0.1241799993 +0.1401800070 25 | +0.7451000220 +0.4575133327 +0.1401800070 26 | +0.7451000220 +0.7908466660 +0.1401800070 27 | +0.4705800120 +0.0784333347 +0.1682100000 28 | +0.4705800120 +0.4117666680 +0.1682100000 29 | +0.4705800120 +0.7451000013 +0.1682100000 30 | +0.1960800000 +0.0326800000 +0.1962500070 31 | +0.1960800000 +0.3660133333 +0.1962500070 32 | +0.1960800000 +0.6993466667 +0.1962500070 33 | +0.9213066540 +0.3203606807 +0.2237042131 34 | +0.9213066540 +0.6536940140 +0.2237042131 35 | +0.9213066540 +0.9870273474 +0.2237042131 36 | +0.6499911819 +0.2754841506 +0.2522016210 37 | +0.6499911819 +0.6088174839 +0.2522016210 38 | +0.6499911819 +0.9421508173 +0.2522016210 39 | +0.3733251975 +0.2293048425 +0.2788434015 40 | +0.3733251975 +0.5626381758 +0.2788434015 41 | +0.3733251975 +0.8959715092 +0.2788434015 42 | +0.0981230935 +0.1832089801 +0.3062305561 43 | +0.0981230935 +0.5165423134 +0.3062305561 44 | +0.0981230935 +0.8498756468 +0.3062305561 45 | +0.8197956639 +0.1365664650 +0.3383799147 46 | +0.8197956639 +0.4698997983 +0.3383799147 47 | +0.8197956639 +0.8032331317 +0.3383799147 48 | +0.5461732910 +0.0920305703 +0.3606212381 49 | +0.5461732910 +0.4253639036 +0.3606212381 50 | +0.5461732910 +0.7586972370 +0.3606212381 51 | +0.2759997224 +0.0470312226 +0.3882210497 52 | +0.2759997224 +0.3803645559 +0.3882210497 53 | +0.2759997224 +0.7136978892 +0.3882210497 54 | +0.0050038473 +0.0009802945 +0.4136452578 55 | +0.0050038473 +0.3343136278 +0.4136452578 56 | +0.0050038473 +0.6676469612 +0.4136452578 57 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/bash/ordtor/POSCAR_input: -------------------------------------------------------------------------------- 1 | InPd2 2 | 1.0 3 | +8.3929004669 +0.0000000000 +0.0000000000 4 | +0.0039962028 +11.4501993836 +0.0000000000 5 | +0.0000000000 +0.0000000000 +16.3584995270 6 | In Pd 7 | 16 32 8 | Direct 9 | +0.5000000000 +0.0553749985 +0.0000000000 10 | +0.5006978441 +0.0562105733 +0.2589182749 11 | +0.0000000000 +0.1270750015 +0.1295700070 12 | -0.0130732646 +0.1348332293 +0.3947235877 13 | +0.7987999920 +0.3052250145 +0.0000000000 14 | +0.7977987485 +0.3061566635 +0.2589447989 15 | +0.2985000010 +0.3772250115 +0.1295700070 16 | +0.3124951806 +0.3849167615 +0.3946865093 17 | +0.5000000000 +0.5553749985 +0.0000000000 18 | +0.5006978441 +0.5562105733 +0.2589182749 19 | +0.0000000000 +0.6270750015 +0.1295700070 20 | -0.0130732646 +0.6348332293 +0.3947235877 21 | +0.7987999920 +0.8052250145 +0.0000000000 22 | +0.7977987485 +0.8061566635 +0.2589447989 23 | +0.2985000010 +0.8772250115 +0.1295700070 24 | +0.3124951806 +0.8849167615 +0.3946865093 25 | +0.1289073473 +0.2493215195 +0.2595608539 26 | +0.1289073473 +0.7493215195 +0.2595608539 27 | +0.1298000070 +0.2500250040 +0.0000000000 28 | +0.1298000070 +0.7500250040 +0.0000000000 29 | +0.1691000010 +0.4999749960 +0.0000000000 30 | +0.1691000010 +0.9999749960 +0.0000000000 31 | +0.1692650284 +0.4992904113 +0.2596392417 32 | +0.1692650284 +0.9992904113 +0.2596392417 33 | +0.3160806649 +0.1409609557 +0.3826451325 34 | +0.3160806649 +0.6409609557 +0.3826451325 35 | +0.3271000090 +0.1375750005 +0.1295700070 36 | +0.3271000090 +0.6375750005 +0.1295700070 37 | +0.4677850618 +0.2961652481 +0.2589802563 38 | +0.4677850618 +0.7961652481 +0.2589802563 39 | +0.4717000130 +0.2950249910 +0.0000000000 40 | +0.4717000130 +0.7950249910 +0.0000000000 41 | +0.6294999720 +0.4322249890 +0.1295700070 42 | +0.6294999720 +0.9322249890 +0.1295700070 43 | +0.6364046316 +0.4347584487 +0.3821806534 44 | +0.6364046316 +0.9347584487 +0.3821806534 45 | +0.6628578670 +0.1846149106 +0.3821898155 46 | +0.6628578670 +0.6846149106 +0.3821898155 47 | +0.6690000300 +0.1823749990 +0.1295700070 48 | +0.6690000300 +0.6823749990 +0.1295700070 49 | +0.8270000220 +0.0448749995 +0.0000000000 50 | +0.8270000220 +0.5448749995 +0.0000000000 51 | +0.8308274183 +0.0462599408 +0.2591317000 52 | +0.8308274183 +0.5462599408 +0.2591317000 53 | +0.9715999960 +0.3874250055 +0.1295700070 54 | +0.9715999960 +0.8874250055 +0.1295700070 55 | +0.9834668665 +0.3908474485 +0.3826825823 56 | +0.9834668665 +0.8908474485 +0.3826825823 57 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/bash/k-gen/kgen.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | 3 | # This script takes as input the POSCAR of a surface and generated the k-points mesh according to the Monkhorst-Pack. 4 | # Use it by writing in the terminal kgen.sh 5 | # If it does not work, there may be a permission problems, so grant the script execution permission 6 | # Type on the terminal 7 | # chmod +x kgen.sg 8 | 9 | # DEFINITION OF ROUND FUNCTION (USED TO PROPERLY ROUND THE NUMBER OF KPOINTS, SEE LAST SECTION 10 | 11 | round() 12 | { 13 | echo $(printf %.$2f $(echo "scale=$2;(((10^$2)*$1)+0.5)/(10^$2)" | bc)) 14 | }; 15 | 16 | # GET THE COORDINATES VECTORS 17 | 18 | ax=$(head -n 3 POSCAR_input | tail -n 1 | awk '{print $1}') # Get ax 19 | ay=$(head -n 3 POSCAR_input | tail -n 1 | awk '{print $2}') # Get ay 20 | az=$(head -n 3 POSCAR_input | tail -n 1 | awk '{print $3}') # Get az 21 | 22 | # Now extend the previous lines to the b and c lattive vectors 23 | 24 | echo "The lattice vectors are:" 25 | 26 | printf "%-4s %-10s %-10s %-10s\n" "a" "$ax" "$ay" "$az" 27 | # printf "%-4s %-10s %-10s %-10s\n" "b" "$bx" "$by" "$bz" # Remove the # symbol when you have properly defined bx, by, bz 28 | # printf "%-4s %-10s %-10s %-10s\n" "c" "$cx" "$cy" "$cz" # Remove the # symbol when you have properly defined cx, cy, cz 29 | 30 | # SECTION TO BE DEFINED 31 | 32 | # Understand why the following section is needed and then uncomment it (remove the #) 33 | 34 | # ax=${ax#+} ; ax=${ax#-} 35 | # ay=${ay#+} ; ay=${ay#-} 36 | # az=${az#+} ; az=${az#-} 37 | 38 | # bx=${bx#+} ; bx=${bx#-} 39 | # by=${by#+} ; by=${by#-} 40 | # bz=${bz#+} ; bz=${bz#-} 41 | 42 | # cx=${cx#+} ; cx=${cx#-} 43 | # cy=${cy#+} ; cy=${cy#-} 44 | # cz=${cz#+} ; cz=${cz#-} 45 | 46 | # Get the intensity of the three lattice vectors 47 | 48 | a2=$(echo "scale=10; $ax * $ax + $ay * $ay + $az * $az" | bc) 49 | # Add equivalent lines for b2 and c2 50 | 51 | a=$(echo "scale=6; sqrt($a2)" | bc) 52 | # Add equivalent lines for b and c 53 | 54 | # Apply the rules of thumb: 55 | 56 | kx=$(echo $(round 30/$ax 0)) 57 | # ky=$(echo "scale=1; 30/$by " | bc) Uncomment when you have properly defined the by variable 58 | kz=1 # For a surface, the number of k-points along the z-direction must always be one 59 | 60 | echo "The lattice vector magnitude is (a,b,c): 61 | $a " # Add $b and $c as well when you have properly defined them 62 | 63 | echo " " 64 | 65 | echo "The k-points sampling for a metal (k*a = 30) are (kx, ky, kz): 66 | $kx To be defined $kz" # Add $ky when you have properly defined it 67 | 68 | # PRINT THE KPOINTS FILE WITH kx, ky, AND kz, AS CALCULATED BEFORE 69 | 70 | cat >KPOINTS<> poscar-ordered 48 | # Insert in the ordered POSCAR the first 7 lines from input POSCAR (lattice vectors, elements) 49 | echo "Selective" >> poscar-ordered # 50 | # Print the line which is needed for selective dynamics 51 | head -n 8 POSCAR_input | tail -n 1 >> poscar-ordered # Insert the line with Direct 52 | 53 | for ((i=1;i<=$ne1;i++)) # Cycle among all elements 54 | do 55 | echo " Ordering atoms by atoms species and freeing the upper half" 56 | head -n ${linatom[$i]} POSCAR_input | tail -n ${Natom[$i]} | sort -k 3 >> poscar-ordered 57 | # the command sort -k 3 sort the atoms included in the head -n ${linatom[$i]} POSCAR | tail -n ${Natom[$i]} by their z-axis 58 | done 59 | 60 | echo " " 61 | (( ntot = 1 + $n )) 62 | 63 | for ((n=10;n<=$ntot;n++)) 64 | # Cycle among all the atomic coordinates. Three F are addeded respectively on the 4th, 5th, and 6th (i=4,5,6) to fix all the coordinates 65 | do 66 | awk -v i=4 'NR==n{$i=b1}1' n=$n b1="F" poscar-ordered > poscar-ord && mv poscar-ord poscar-ordered 67 | awk -v i=5 'NR==n{$i=b1}1' n=$n b1="F" poscar-ordered > poscar-ord && mv poscar-ord poscar-ordered 68 | awk -v i=6 'NR==n{$i=b1}1' n=$n b1="F" poscar-ordered > poscar-ord && mv poscar-ord poscar-ordered 69 | done 70 | 71 | for ((i=1;i<=$ne1;i++)) 72 | # Cycle among the atomic species. Now it free half of the cell (2 layers). Try to modify it, so that you only free (n - N) the surface layers, where n is the total number of layers, 4 in this case, and N is input 1, i.e. the number of layers you want as bulk? 73 | do 74 | ((nfree = ${Natom[$i]}/2)) 75 | ((linfin = ${linatom[$i]} + 1)) 76 | ((linin = $linfin - $nfree + 1)) 77 | sed -i "$linin,$linfin s/F/T/g" poscar-ordered 78 | done 79 | 80 | 81 | mv poscar-ordered POSCAR 82 | echo "POSCAR has been ordered successfully. Check it in the folder under the name POSCAR" 83 | 84 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/IBZKPT: -------------------------------------------------------------------------------- 1 | Automatically generated mesh 2 | 70 3 | Reciprocal lattice 4 | 0.00000000000000 0.00000000000000 0.00000000000000 1 5 | 0.16666666666667 0.00000000000000 0.00000000000000 2 6 | 0.33333333333333 0.00000000000000 0.00000000000000 2 7 | 0.50000000000000 0.00000000000000 0.00000000000000 1 8 | 0.00000000000000 0.12500000000000 0.00000000000000 2 9 | 0.16666666666667 0.12500000000000 0.00000000000000 4 10 | 0.33333333333333 0.12500000000000 0.00000000000000 4 11 | 0.50000000000000 0.12500000000000 0.00000000000000 2 12 | 0.00000000000000 0.25000000000000 0.00000000000000 2 13 | 0.16666666666667 0.25000000000000 0.00000000000000 4 14 | 0.33333333333333 0.25000000000000 0.00000000000000 4 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0.16666666666667 0.50000000000000 0.25000000000000 2 50 | 0.33333333333333 0.50000000000000 0.25000000000000 2 51 | 0.50000000000000 0.50000000000000 0.25000000000000 2 52 | -0.33333333333333 0.50000000000000 0.25000000000000 2 53 | -0.16666666666667 0.50000000000000 0.25000000000000 2 54 | 0.00000000000000 0.00000000000000 0.50000000000000 1 55 | 0.16666666666667 0.00000000000000 0.50000000000000 2 56 | 0.33333333333333 0.00000000000000 0.50000000000000 2 57 | 0.50000000000000 0.00000000000000 0.50000000000000 1 58 | 0.00000000000000 0.12500000000000 0.50000000000000 2 59 | 0.16666666666667 0.12500000000000 0.50000000000000 4 60 | 0.33333333333333 0.12500000000000 0.50000000000000 4 61 | 0.50000000000000 0.12500000000000 0.50000000000000 2 62 | 0.00000000000000 0.25000000000000 0.50000000000000 2 63 | 0.16666666666667 0.25000000000000 0.50000000000000 4 64 | 0.33333333333333 0.25000000000000 0.50000000000000 4 65 | 0.50000000000000 0.25000000000000 0.50000000000000 2 66 | 0.00000000000000 0.37500000000000 0.50000000000000 2 67 | 0.16666666666667 0.37500000000000 0.50000000000000 4 68 | 0.33333333333333 0.37500000000000 0.50000000000000 4 69 | 0.50000000000000 0.37500000000000 0.50000000000000 2 70 | 0.00000000000000 0.50000000000000 0.50000000000000 1 71 | 0.16666666666667 0.50000000000000 0.50000000000000 2 72 | 0.33333333333333 0.50000000000000 0.50000000000000 2 73 | 0.50000000000000 0.50000000000000 0.50000000000000 1 74 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/bash/k-gen/POSCAR_input: -------------------------------------------------------------------------------- 1 | InPd2 2 | 1.00000000000000 3 | 8.3929004669000005 0.0000000000000000 0.0000000000000000 4 | 0.0039962028000000 11.4501993835999993 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 16.3584995269999993 6 | In Pd 7 | 16 32 8 | Selective dynamics 9 | Direct 10 | 0.5000000000030909 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O 12.75134796710869 5.29698444618106 12.85663640188326 116 | O 10.80026667610999 7.11263455364682 12.29224238657055 117 | O 13.52931205127131 10.24670368783347 12.58495771061049 118 | H 11.90134904769006 5.73413497564177 12.65701750524495 119 | H 12.66788652896606 4.44484198046892 12.54310015725990 120 | H 9.99905833641643 7.03401580595125 12.82182158990883 121 | H 10.41575823287482 7.06955542633009 10.94394502089024 122 | H 12.89585714844727 10.87575636078978 12.21869279848626 123 | H 13.46860947440815 10.37988017534026 13.54066568463372 124 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/get-surface-energy.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "code", 5 | "execution_count": 5, 6 | "id": "63f9d642-d778-44ff-af22-0737016a67d9", 7 | "metadata": {}, 8 | "outputs": [], 9 | "source": [ 10 | "import numpy as np\n", 11 | "import pandas as pd\n", 12 | "import sys\n", 13 | "import re\n", 14 | "\n", 15 | "# INPUT\n", 16 | "\n", 17 | "bulk_struct=\"./bulk/CONTCAR\" \n", 18 | "surf_struct=\"./010/CONTCAR\"\n", 19 | "\n", 20 | "bulk_energy=\"./bulk/OUTCAR\"\n", 21 | "surf_energy=\"./010/OUTCAR\"" 22 | ] 23 | }, 24 | { 25 | "cell_type": "markdown", 26 | "id": "28fbfe4c-84df-4a28-a1b8-2fa651566ee5", 27 | "metadata": {}, 28 | "source": [ 29 | "![alt text](formula-for-energy.png \"Formula for calculating surface energy\")" 30 | ] 31 | }, 32 | { 33 | "cell_type": "code", 34 | "execution_count": 35, 35 | "id": "2ffae886-4828-4bcb-8a36-1bd7b5e1ccd9", 36 | "metadata": {}, 37 | "outputs": [ 38 | { 39 | "name": "stdout", 40 | "output_type": "stream", 41 | "text": [ 42 | "Reading input.\n", 43 | "Lattive vectors and number of atoms in the unit cell\n", 44 | "[8.39290047 0. 0. ] [3.99620280e-03 1.14501994e+01 0.00000000e+00] [ 0. 0. 16.35849953] 48\n", 45 | "Area of the surface and number of atoms within the cell\n", 46 | "96.10038375271454 48\n" 47 | ] 48 | } 49 | ], 50 | "source": [ 51 | "# Work with this command to extract the lattice vectors and calculated the area of the surface. Similarly, check how many unit cell do you have in your cell to estimate the N value\n", 52 | "\n", 53 | "print(\"Reading input.\")\n", 54 | "\n", 55 | "# Reading the vectors of the elementary cell #\n", 56 | "\n", 57 | "cell_vec=pd.read_csv(surf_struct, delim_whitespace=True,skiprows=2,nrows=3,names=['x','y','z'])\n", 58 | "cell_vec.head()\n", 59 | "a1=np.array([float(cell_vec.loc[0].x),float(cell_vec.loc[0].y),float(cell_vec.loc[0].z)])\n", 60 | "a2=np.array([float(cell_vec.loc[1].x),float(cell_vec.loc[1].y),float(cell_vec.loc[1].z)])\n", 61 | "a3=np.array([float(cell_vec.loc[2].x),float(cell_vec.loc[2].y),float(cell_vec.loc[2].z)])\n", 62 | "\n", 63 | "# Reading the number of atoms#\n", 64 | "\n", 65 | "atoms_n=pd.read_csv(surf_struct, delim_whitespace=True,skiprows=5,nrows=1)\n", 66 | "n_atoms=atoms_n.T.sum().loc[0]\n", 67 | "\n", 68 | "print(\"Lattive vectors and number of atoms in the unit cell\")\n", 69 | "print(a1,a2,a3,n_atoms)\n", 70 | "\n", 71 | "area=a1[0]*a2[1] # Area calculated in Angstrom\n", 72 | "print(\"Area of the surface and number of atoms within the cell\")\n", 73 | "print(area,n_atoms)\n", 74 | "\n", 75 | "# Repeat the same with the bulk" 76 | ] 77 | }, 78 | { 79 | "cell_type": "code", 80 | "execution_count": 24, 81 | "id": "5874d9b6-822f-4647-931b-6d419851b154", 82 | "metadata": {}, 83 | "outputs": [ 84 | { 85 | "data": { 86 | "text/html": [ 87 | "
\n", 88 | "\n", 101 | "\n", 102 | " \n", 103 | " \n", 104 | " \n", 105 | " \n", 106 | " \n", 107 | " \n", 108 | " \n", 109 | " \n", 110 | " \n", 111 | " \n", 112 | " \n", 113 | " \n", 114 | " \n", 115 | " \n", 116 | "
InPd
048
\n", 117 | "
" 118 | ], 119 | "text/plain": [ 120 | " In Pd\n", 121 | "0 4 8" 122 | ] 123 | }, 124 | "execution_count": 24, 125 | "metadata": {}, 126 | "output_type": "execute_result" 127 | } 128 | ], 129 | "source": [ 130 | "atoms_n" 131 | ] 132 | }, 133 | { 134 | "cell_type": "code", 135 | "execution_count": 17, 136 | "id": "dcafb3af-cda8-43dc-b535-79a3338a194b", 137 | "metadata": {}, 138 | "outputs": [ 139 | { 140 | "name": "stdout", 141 | "output_type": "stream", 142 | "text": [ 143 | " energy without entropy= -58.08984873 energy(sigma->0) = -58.09113228\n", 144 | "\n", 145 | " energy without entropy= -58.24953741 energy(sigma->0) = -58.25092506\n", 146 | "\n", 147 | " energy without entropy= -58.26741065 energy(sigma->0) = -58.26888826\n", 148 | "\n", 149 | " energy without entropy= -58.26759566 energy(sigma->0) = -58.26906651\n", 150 | "\n", 151 | " energy without entropy= -58.26843595 energy(sigma->0) = -58.26989780\n", 152 | "\n", 153 | " energy without entropy= -58.27027885 energy(sigma->0) = -58.27171136\n", 154 | "\n", 155 | " energy without entropy= -58.27112145 energy(sigma->0) = -58.27243822\n", 156 | "\n", 157 | " energy without entropy= -58.27117704 energy(sigma->0) = -58.27255645\n", 158 | "\n", 159 | " energy without entropy= -58.27189535 energy(sigma->0) = -58.27323773\n", 160 | "\n", 161 | " energy without entropy= -58.27266354 energy(sigma->0) = -58.27381446\n", 162 | "\n", 163 | " energy without entropy= -58.27262644 energy(sigma->0) = -58.27383575\n", 164 | "\n", 165 | " energy without entropy= -58.27318733 energy(sigma->0) = -58.27432714\n", 166 | "\n", 167 | " energy without entropy= -58.27318655 energy(sigma->0) = -58.27432714\n", 168 | "\n", 169 | " energy without entropy= -58.27318744 energy(sigma->0) = -58.27432765\n", 170 | "\n", 171 | " energy without entropy= -58.27329842 energy(sigma->0) = -58.27444282\n", 172 | "\n", 173 | " energy without entropy= -58.27348442 energy(sigma->0) = -58.27464098\n", 174 | "\n" 175 | ] 176 | } 177 | ], 178 | "source": [ 179 | "# Work with this command to extract the initial/final energy for the surface and the final energy for the bulk.\n", 180 | "\n", 181 | "for line in open(bulk_energy, 'r'):\n", 182 | " if re.search(\"energy w\", line): # given in eV\n", 183 | " print(line)" 184 | ] 185 | }, 186 | { 187 | "cell_type": "code", 188 | "execution_count": null, 189 | "id": "0b809540-7154-48e0-8a58-87083fc67f01", 190 | "metadata": {}, 191 | "outputs": [], 192 | "source": [ 193 | "# Combine the previous value to calculate the surface energy for the given facet in J m-2 or eV / A. Consider improving the script by cycling between the facets." 194 | ] 195 | } 196 | ], 197 | "metadata": { 198 | "kernelspec": { 199 | "display_name": "Python 3", 200 | "language": "python", 201 | "name": "python3" 202 | }, 203 | "language_info": { 204 | "codemirror_mode": { 205 | "name": "ipython", 206 | "version": 3 207 | }, 208 | "file_extension": ".py", 209 | "mimetype": "text/x-python", 210 | "name": "python", 211 | "nbconvert_exporter": "python", 212 | "pygments_lexer": "ipython3", 213 | "version": "3.8.8" 214 | } 215 | }, 216 | "nbformat": 4, 217 | "nbformat_minor": 5 218 | } 219 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/XDATCAR: -------------------------------------------------------------------------------- 1 | bulk 2 | 1 3 | 5.616760 0.000000 0.000000 4 | 0.000000 4.217100 0.000000 5 | 0.000000 0.000000 8.227800 6 | In Pd 7 | 4 8 8 | Direct configuration= 1 9 | 0.82220000 0.25000000 0.39890000 10 | 0.17780000 0.75000000 0.60109997 11 | 0.67780000 0.75000000 0.89890003 12 | 0.32220000 0.25000000 0.10110000 13 | 0.83999997 0.25000000 0.07230000 14 | 0.16000003 0.75000000 0.92769998 15 | 0.66000003 0.75000000 0.57230002 16 | 0.33999997 0.25000000 0.42769998 17 | 0.93290001 0.25000000 0.73180002 18 | 0.06709999 0.75000000 0.26819998 19 | 0.56709999 0.75000000 0.23180002 20 | 0.43290001 0.25000000 0.76819998 21 | bulk 22 | 1 23 | 5.673311 0.000000 0.000000 24 | 0.000000 4.256897 0.000000 25 | 0.000000 0.000000 8.313644 26 | In Pd 27 | 4 8 28 | Direct configuration= 2 29 | 0.82220000 0.25000000 0.39890000 30 | 0.17770378 0.75000000 0.60087571 31 | 0.67770378 0.75000000 0.89912429 32 | 0.32229622 0.25000000 0.10087574 33 | 0.84005695 0.25000000 0.07218438 34 | 0.15994305 0.75000000 0.92781561 35 | 0.65994306 0.75000000 0.57218439 36 | 0.34005694 0.25000000 0.42781561 37 | 0.93292313 0.25000000 0.73173113 38 | 0.06707687 0.75000000 0.26826886 39 | 0.56707688 0.75000000 0.23173114 40 | 0.43292312 0.25000000 0.76826886 41 | bulk 42 | 1 43 | 5.703686 0.000000 0.000000 44 | 0.000000 4.278273 0.000000 45 | 0.000000 0.000000 8.359752 46 | In Pd 47 | 4 8 48 | Direct configuration= 3 49 | 0.82220000 0.25000000 0.39890000 50 | 0.17765261 0.75000000 0.60075650 51 | 0.67765261 0.75000000 0.89924350 52 | 0.32234739 0.25000000 0.10075653 53 | 0.84008724 0.25000000 0.07212292 54 | 0.15991276 0.75000000 0.92787707 55 | 0.65991277 0.75000000 0.57212293 56 | 0.34008723 0.25000000 0.42787708 57 | 0.93293542 0.25000000 0.73169452 58 | 0.06706458 0.75000000 0.26830548 59 | 0.56706460 0.75000000 0.23169453 60 | 0.43293541 0.25000000 0.76830547 61 | bulk 62 | 1 63 | 5.701514 0.000000 0.000000 64 | 0.000000 4.276745 0.000000 65 | 0.000000 0.000000 8.356456 66 | In Pd 67 | 4 8 68 | Direct configuration= 4 69 | 0.82220000 0.25000000 0.39890000 70 | 0.17765625 0.75000000 0.60076498 71 | 0.67765625 0.75000000 0.89923502 72 | 0.32234375 0.25000000 0.10076501 73 | 0.84008509 0.25000000 0.07212729 74 | 0.15991491 0.75000000 0.92787270 75 | 0.65991492 0.75000000 0.57212730 76 | 0.34008508 0.25000000 0.42787271 77 | 0.93293454 0.25000000 0.73169712 78 | 0.06706545 0.75000000 0.26830288 79 | 0.56706547 0.75000000 0.23169713 80 | 0.43293453 0.25000000 0.76830287 81 | bulk 82 | 1 83 | 5.704004 0.000000 0.000019 84 | 0.000000 4.273638 0.000000 85 | 0.000028 0.000000 8.358820 86 | In Pd 87 | 4 8 88 | Direct configuration= 5 89 | 0.82220000 0.25000000 0.39890000 90 | 0.17767816 0.75000000 0.60068092 91 | 0.67768348 0.75000000 0.89931326 92 | 0.32231789 0.25000000 0.10067971 93 | 0.84015385 0.25000000 0.07207672 94 | 0.15985122 0.75000000 0.92790409 95 | 0.65985898 0.75000000 0.57208914 96 | 0.34014570 0.25000000 0.42790463 97 | 0.93293579 0.25000000 0.73160146 98 | 0.06707083 0.75000000 0.26838565 99 | 0.56705720 0.75000000 0.23160927 100 | 0.43294017 0.25000000 0.76838577 101 | bulk 102 | 1 103 | 5.711474 0.000000 0.000077 104 | 0.000000 4.264316 0.000000 105 | 0.000113 0.000000 8.365912 106 | In Pd 107 | 4 8 108 | Direct configuration= 6 109 | 0.82220000 0.25000000 0.39890000 110 | 0.17774388 0.75000000 0.60042880 111 | 0.67776515 0.75000000 0.89954791 112 | 0.32224034 0.25000000 0.10042391 113 | 0.84036004 0.25000000 0.07192506 114 | 0.15966021 0.75000000 0.92799825 115 | 0.65969122 0.75000000 0.57197470 116 | 0.34032750 0.25000000 0.42800037 117 | 0.93293953 0.25000000 0.73131457 118 | 0.06708693 0.75000000 0.26863389 119 | 0.56703239 0.75000000 0.23134573 120 | 0.43295707 0.25000000 0.76863442 121 | bulk 122 | 1 123 | 5.726414 0.000000 0.000192 124 | 0.000000 4.245673 0.000000 125 | 0.000282 0.000000 8.380096 126 | In Pd 127 | 4 8 128 | Direct configuration= 7 129 | 0.82220000 0.25000000 0.39890000 130 | 0.17787516 0.75000000 0.59992500 131 | 0.67792827 0.75000000 0.90001680 132 | 0.32208544 0.25000000 0.09991274 133 | 0.84077188 0.25000000 0.07162200 134 | 0.15927868 0.75000000 0.92818640 135 | 0.65935615 0.75000000 0.57174601 136 | 0.34069061 0.25000000 0.42819168 137 | 0.93294702 0.25000000 0.73074128 138 | 0.06711910 0.75000000 0.26912994 139 | 0.56698284 0.75000000 0.23081911 140 | 0.43299083 0.25000000 0.76913129 141 | bulk 142 | 1 143 | 5.722289 0.000000 0.000160 144 | 0.000000 4.250820 0.000000 145 | 0.000235 0.000000 8.376180 146 | In Pd 147 | 4 8 148 | Direct configuration= 8 149 | 0.82220000 0.25000000 0.39890000 150 | 0.17783900 0.75000000 0.60006386 151 | 0.67788336 0.75000000 0.89988757 152 | 0.32212809 0.25000000 0.10005363 153 | 0.84065847 0.25000000 0.07170553 154 | 0.15938374 0.75000000 0.92813454 155 | 0.65944841 0.75000000 0.57180904 156 | 0.34059063 0.25000000 0.42813895 157 | 0.93294495 0.25000000 0.73089929 158 | 0.06711025 0.75000000 0.26899322 159 | 0.56699648 0.75000000 0.23096426 160 | 0.43298154 0.25000000 0.76899435 161 | bulk 162 | 1 163 | 5.723706 0.000000 0.000305 164 | 0.000000 4.248861 0.000000 165 | 0.000446 0.000000 8.382894 166 | In Pd 167 | 4 8 168 | Direct configuration= 9 169 | 0.82220000 0.25000000 0.39890000 170 | 0.17797360 0.75000000 0.60014361 171 | 0.67801478 0.75000000 0.89978253 172 | 0.32198352 0.25000000 0.10011491 173 | 0.84106879 0.25000000 0.07172434 174 | 0.15900344 0.75000000 0.92799936 175 | 0.65912445 0.75000000 0.57187622 176 | 0.34100026 0.25000000 0.42801275 177 | 0.93296940 0.25000000 0.73068001 178 | 0.06712157 0.75000000 0.26910570 179 | 0.56692637 0.75000000 0.23081499 180 | 0.43302336 0.25000000 0.76912444 181 | bulk 182 | 1 183 | 5.727512 0.000000 0.000693 184 | 0.000000 4.243597 0.000000 185 | 0.001014 0.000000 8.400929 186 | In Pd 187 | 4 8 188 | Direct configuration= 10 189 | 0.82220000 0.25000000 0.39890000 190 | 0.17833506 0.75000000 0.60035767 191 | 0.67836773 0.75000000 0.89950059 192 | 0.32159529 0.25000000 0.10027940 193 | 0.84217070 0.25000000 0.07177482 194 | 0.15798216 0.75000000 0.92763655 195 | 0.65825446 0.75000000 0.57205657 196 | 0.34210033 0.25000000 0.42767400 197 | 0.93303508 0.25000000 0.73009147 198 | 0.06715196 0.75000000 0.26940761 199 | 0.56673813 0.75000000 0.23041436 200 | 0.43313566 0.25000000 0.76947360 201 | bulk 202 | 1 203 | 5.726483 0.000000 0.000588 204 | 0.000000 4.245020 0.000000 205 | 0.000860 0.000000 8.396054 206 | In Pd 207 | 4 8 208 | Direct configuration= 11 209 | 0.82220000 0.25000000 0.39890000 210 | 0.17823742 0.75000000 0.60029993 211 | 0.67827237 0.75000000 0.89957665 212 | 0.32170018 0.25000000 0.10023502 213 | 0.84187301 0.25000000 0.07176122 214 | 0.15825806 0.75000000 0.92773441 215 | 0.65848950 0.75000000 0.57200791 216 | 0.34180312 0.25000000 0.42776540 217 | 0.93301732 0.25000000 0.73025023 218 | 0.06714376 0.75000000 0.26932617 219 | 0.56678897 0.75000000 0.23052243 220 | 0.43310533 0.25000000 0.76937942 221 | bulk 222 | 1 223 | 5.722944 0.000000 0.000936 224 | 0.000000 4.240447 0.000000 225 | 0.001370 0.000000 8.395113 226 | In Pd 227 | 4 8 228 | Direct configuration= 12 229 | 0.82220000 0.25000000 0.39890000 230 | 0.17837314 0.75000000 0.60037247 231 | 0.67835322 0.75000000 0.89943893 232 | 0.32162791 0.25000000 0.10030395 233 | 0.84227751 0.25000000 0.07182819 234 | 0.15787230 0.75000000 0.92755782 235 | 0.65812795 0.75000000 0.57210025 236 | 0.34226527 0.25000000 0.42761573 237 | 0.93293825 0.25000000 0.73004354 238 | 0.06722679 0.75000000 0.26942431 239 | 0.56686408 0.75000000 0.23038168 240 | 0.43309026 0.25000000 0.76949247 241 | bulk 242 | 1 243 | 5.722963 0.000000 0.000934 244 | 0.000000 4.240473 0.000000 245 | 0.001367 0.000000 8.395118 246 | In Pd 247 | 4 8 248 | Direct configuration= 13 249 | 0.82220000 0.25000000 0.39890000 250 | 0.17837238 0.75000000 0.60037207 251 | 0.67835277 0.75000000 0.89943970 252 | 0.32162831 0.25000000 0.10030356 253 | 0.84227523 0.25000000 0.07182781 254 | 0.15787447 0.75000000 0.92755882 255 | 0.65812999 0.75000000 0.57209973 256 | 0.34226267 0.25000000 0.42761657 257 | 0.93293869 0.25000000 0.73004470 258 | 0.06722633 0.75000000 0.26942376 259 | 0.56686366 0.75000000 0.23038247 260 | 0.43309035 0.25000000 0.76949184 261 | bulk 262 | 1 263 | 5.722947 0.000000 0.000935 264 | 0.000000 4.240452 0.000000 265 | 0.001370 0.000000 8.395114 266 | In Pd 267 | 4 8 268 | Direct configuration= 14 269 | 0.82220000 0.25000000 0.39890000 270 | 0.17837300 0.75000000 0.60037239 271 | 0.67835313 0.75000000 0.89943908 272 | 0.32162799 0.25000000 0.10030387 273 | 0.84227707 0.25000000 0.07182811 274 | 0.15787272 0.75000000 0.92755802 275 | 0.65812835 0.75000000 0.57210014 276 | 0.34226477 0.25000000 0.42761590 277 | 0.93293833 0.25000000 0.73004376 278 | 0.06722670 0.75000000 0.26942420 279 | 0.56686400 0.75000000 0.23038184 280 | 0.43309028 0.25000000 0.76949235 281 | bulk 282 | 1 283 | 5.723483 0.000000 0.000993 284 | 0.000000 4.240094 0.000000 285 | 0.001455 0.000000 8.394561 286 | In Pd 287 | 4 8 288 | Direct configuration= 15 289 | 0.82220000 0.25000000 0.39890000 290 | 0.17841327 0.75000000 0.60037134 291 | 0.67832206 0.75000000 0.89939032 292 | 0.32169807 0.25000000 0.10033779 293 | 0.84235558 0.25000000 0.07186055 294 | 0.15776941 0.75000000 0.92750757 295 | 0.65803539 0.75000000 0.57211059 296 | 0.34242018 0.25000000 0.42758078 297 | 0.93276099 0.25000000 0.73001271 298 | 0.06734226 0.75000000 0.26943395 299 | 0.56708895 0.75000000 0.23034879 300 | 0.43294844 0.25000000 0.76948152 301 | bulk 302 | 1 303 | 5.725091 0.000000 0.001167 304 | 0.000000 4.239017 0.000000 305 | 0.001711 0.000000 8.392901 306 | In Pd 307 | 4 8 308 | Direct configuration= 16 309 | 0.82220000 0.25000000 0.39890000 310 | 0.17853407 0.75000000 0.60036817 311 | 0.67822884 0.75000000 0.89924402 312 | 0.32190829 0.25000000 0.10043955 313 | 0.84259109 0.25000000 0.07195786 314 | 0.15745951 0.75000000 0.92735623 315 | 0.65775655 0.75000000 0.57214192 316 | 0.34288637 0.25000000 0.42747540 317 | 0.93222903 0.25000000 0.72991956 318 | 0.06768888 0.75000000 0.26946321 319 | 0.56776374 0.75000000 0.23024965 320 | 0.43252295 0.25000000 0.76944902 321 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/DOSCAR: -------------------------------------------------------------------------------- 1 | 12 12 0 0 2 | 0.1624061E+02 0.5616760E-09 0.4217100E-09 0.8227800E-09 0.1500000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | bulk 6 | 17.24301741 -1.40754288 301 8.42062155 1.00000000 7 | -1.408 0.0000E+00 0.0000E+00 8 | -1.345 0.0000E+00 0.0000E+00 9 | -1.283 0.0000E+00 0.0000E+00 10 | -1.221 0.0000E+00 0.0000E+00 11 | -1.159 0.0000E+00 0.0000E+00 12 | -1.097 0.0000E+00 0.0000E+00 13 | -1.035 0.0000E+00 0.0000E+00 14 | -0.972 0.0000E+00 0.0000E+00 15 | -0.910 0.0000E+00 0.0000E+00 16 | -0.848 0.0000E+00 0.0000E+00 17 | -0.786 0.0000E+00 0.0000E+00 18 | -0.724 0.9301E-17 0.5782E-18 19 | -0.662 0.1359E-08 0.8447E-10 20 | -0.599 0.5210E-04 0.3239E-05 21 | -0.537 0.1383E-02 0.8924E-04 22 | -0.475 0.2679E-03 0.1059E-03 23 | -0.413 0.5552E-02 0.4511E-03 24 | -0.351 0.4465E-02 0.7286E-03 25 | -0.289 0.4916E-02 0.1034E-02 26 | -0.226 0.1493E-01 0.1963E-02 27 | -0.164 0.1270E-02 0.2042E-02 28 | -0.102 0.1149E-01 0.2756E-02 29 | -0.040 0.1232E-02 0.2833E-02 30 | 0.022 0.7604E-02 0.3305E-02 31 | 0.085 0.2477E-02 0.3459E-02 32 | 0.147 0.2513E-01 0.5022E-02 33 | 0.209 0.1480E-01 0.5942E-02 34 | 0.271 0.1952E-01 0.7155E-02 35 | 0.333 0.2051E-01 0.8431E-02 36 | 0.395 0.1117E-03 0.8437E-02 37 | 0.458 0.3318E-04 0.8440E-02 38 | 0.520 0.8145E-02 0.8946E-02 39 | 0.582 0.1207E-01 0.9696E-02 40 | 0.644 0.2053E-01 0.1097E-01 41 | 0.706 0.3122E-01 0.1291E-01 42 | 0.768 0.1964E-01 0.1413E-01 43 | 0.831 0.2274E-01 0.1555E-01 44 | 0.893 0.2383E-01 0.1703E-01 45 | 0.955 0.1605E-01 0.1803E-01 46 | 1.017 0.2051E-01 0.1930E-01 47 | 1.079 0.1131E-01 0.2001E-01 48 | 1.141 0.2886E-01 0.2180E-01 49 | 1.204 0.2952E-01 0.2363E-01 50 | 1.266 0.3088E-01 0.2555E-01 51 | 1.328 0.1700E-01 0.2661E-01 52 | 1.390 0.1265E-01 0.2740E-01 53 | 1.452 0.1530E-01 0.2835E-01 54 | 1.514 0.1140E-01 0.2906E-01 55 | 1.577 0.3691E-01 0.3135E-01 56 | 1.639 0.3586E-01 0.3358E-01 57 | 1.701 0.3548E-01 0.3579E-01 58 | 1.763 0.1641E-01 0.3681E-01 59 | 1.825 0.3219E-01 0.3881E-01 60 | 1.887 0.2986E-01 0.4067E-01 61 | 1.950 0.3661E-01 0.4294E-01 62 | 2.012 0.4777E-01 0.4591E-01 63 | 2.074 0.3839E-01 0.4830E-01 64 | 2.136 0.5759E-01 0.5188E-01 65 | 2.198 0.9714E-01 0.5792E-01 66 | 2.260 0.8993E-01 0.6351E-01 67 | 2.323 0.8016E-01 0.6849E-01 68 | 2.385 0.5425E-01 0.7186E-01 69 | 2.447 0.4311E-01 0.7454E-01 70 | 2.509 0.3599E-01 0.7678E-01 71 | 2.571 0.3212E-01 0.7878E-01 72 | 2.633 0.4620E-02 0.7906E-01 73 | 2.696 0.5128E-02 0.7938E-01 74 | 2.758 0.5417E-02 0.7972E-01 75 | 2.820 0.3325E-02 0.7993E-01 76 | 2.882 0.1163E-02 0.8000E-01 77 | 2.944 0.9425E-05 0.8000E-01 78 | 3.006 0.3866E-10 0.8000E-01 79 | 3.069 0.0000E+00 0.8000E-01 80 | 3.131 0.2992E-11 0.8000E-01 81 | 3.193 0.3402E-05 0.8000E-01 82 | 3.255 0.1465E-02 0.8009E-01 83 | 3.317 0.2437E-02 0.8024E-01 84 | 3.379 0.1065E-01 0.8090E-01 85 | 3.442 0.1748E-01 0.8199E-01 86 | 3.504 0.1804E-01 0.8311E-01 87 | 3.566 0.5117E-01 0.8629E-01 88 | 3.628 0.6161E-01 0.9012E-01 89 | 3.690 0.1217E+00 0.9769E-01 90 | 3.752 0.1011E+00 0.1040E+00 91 | 3.815 0.8486E-01 0.1093E+00 92 | 3.877 0.6078E-01 0.1130E+00 93 | 3.939 0.8656E-01 0.1184E+00 94 | 4.001 0.9900E-01 0.1246E+00 95 | 4.063 0.8400E-01 0.1298E+00 96 | 4.125 0.7045E-01 0.1342E+00 97 | 4.188 0.1101E+00 0.1410E+00 98 | 4.250 0.1183E+00 0.1484E+00 99 | 4.312 0.1255E+00 0.1562E+00 100 | 4.374 0.9432E-01 0.1620E+00 101 | 4.436 0.1559E+00 0.1717E+00 102 | 4.498 0.1749E+00 0.1826E+00 103 | 4.561 0.2061E+00 0.1954E+00 104 | 4.623 0.2031E+00 0.2080E+00 105 | 4.685 0.1756E+00 0.2189E+00 106 | 4.747 0.1778E+00 0.2300E+00 107 | 4.809 0.2539E+00 0.2458E+00 108 | 4.871 0.2278E+00 0.2600E+00 109 | 4.934 0.2125E+00 0.2732E+00 110 | 4.996 0.1920E+00 0.2851E+00 111 | 5.058 0.3000E+00 0.3037E+00 112 | 5.120 0.3096E+00 0.3230E+00 113 | 5.182 0.3132E+00 0.3425E+00 114 | 5.244 0.3134E+00 0.3619E+00 115 | 5.307 0.3043E+00 0.3809E+00 116 | 5.369 0.2319E+00 0.3953E+00 117 | 5.431 0.2397E+00 0.4102E+00 118 | 5.493 0.2304E+00 0.4245E+00 119 | 5.555 0.2081E+00 0.4374E+00 120 | 5.618 0.2176E+00 0.4510E+00 121 | 5.680 0.2247E+00 0.4649E+00 122 | 5.742 0.1980E+00 0.4773E+00 123 | 5.804 0.1966E+00 0.4895E+00 124 | 5.866 0.1706E+00 0.5001E+00 125 | 5.928 0.1874E+00 0.5117E+00 126 | 5.991 0.2234E+00 0.5256E+00 127 | 6.053 0.1714E+00 0.5363E+00 128 | 6.115 0.2124E+00 0.5495E+00 129 | 6.177 0.2445E+00 0.5647E+00 130 | 6.239 0.2013E+00 0.5772E+00 131 | 6.301 0.2118E+00 0.5904E+00 132 | 6.364 0.2732E+00 0.6073E+00 133 | 6.426 0.2902E+00 0.6254E+00 134 | 6.488 0.2628E+00 0.6417E+00 135 | 6.550 0.2773E+00 0.6590E+00 136 | 6.612 0.2718E+00 0.6759E+00 137 | 6.674 0.2202E+00 0.6896E+00 138 | 6.737 0.2422E+00 0.7046E+00 139 | 6.799 0.1966E+00 0.7168E+00 140 | 6.861 0.2630E+00 0.7332E+00 141 | 6.923 0.2865E+00 0.7510E+00 142 | 6.985 0.3639E+00 0.7736E+00 143 | 7.047 0.2582E+00 0.7897E+00 144 | 7.110 0.3452E+00 0.8111E+00 145 | 7.172 0.2200E+00 0.8248E+00 146 | 7.234 0.1318E+00 0.8330E+00 147 | 7.296 0.9734E-01 0.8391E+00 148 | 7.358 0.1164E+00 0.8463E+00 149 | 7.420 0.1242E+00 0.8540E+00 150 | 7.483 0.1051E+00 0.8605E+00 151 | 7.545 0.1420E+00 0.8694E+00 152 | 7.607 0.9843E-01 0.8755E+00 153 | 7.669 0.1408E+00 0.8842E+00 154 | 7.731 0.6441E-01 0.8882E+00 155 | 7.793 0.2844E-01 0.8900E+00 156 | 7.856 0.3969E-01 0.8925E+00 157 | 7.918 0.1833E-01 0.8936E+00 158 | 7.980 0.1767E-01 0.8947E+00 159 | 8.042 0.4065E-01 0.8973E+00 160 | 8.104 0.5134E-01 0.9004E+00 161 | 8.166 0.5904E-01 0.9041E+00 162 | 8.229 0.6716E-01 0.9083E+00 163 | 8.291 0.5431E-01 0.9117E+00 164 | 8.353 0.6577E-01 0.9158E+00 165 | 8.415 0.6358E-01 0.9197E+00 166 | 8.477 0.4318E-01 0.9224E+00 167 | 8.539 0.5514E-01 0.9258E+00 168 | 8.602 0.5106E-01 0.9290E+00 169 | 8.664 0.4566E-01 0.9318E+00 170 | 8.726 0.2137E-01 0.9332E+00 171 | 8.788 0.4695E-01 0.9361E+00 172 | 8.850 0.3407E-01 0.9382E+00 173 | 8.912 0.3099E-01 0.9401E+00 174 | 8.975 0.2698E-01 0.9418E+00 175 | 9.037 0.1242E-01 0.9426E+00 176 | 9.099 0.3770E-01 0.9449E+00 177 | 9.161 0.2925E-01 0.9467E+00 178 | 9.223 0.4128E-01 0.9493E+00 179 | 9.285 0.4063E-01 0.9518E+00 180 | 9.348 0.2343E-01 0.9533E+00 181 | 9.410 0.3174E-01 0.9553E+00 182 | 9.472 0.3672E-01 0.9575E+00 183 | 9.534 0.4715E-01 0.9605E+00 184 | 9.596 0.2747E-01 0.9622E+00 185 | 9.658 0.8984E-01 0.9678E+00 186 | 9.721 0.5043E-01 0.9709E+00 187 | 9.783 0.3414E-01 0.9730E+00 188 | 9.845 0.4396E-01 0.9758E+00 189 | 9.907 0.2520E-01 0.9773E+00 190 | 9.969 0.3222E-01 0.9793E+00 191 | 10.031 0.3153E-01 0.9813E+00 192 | 10.094 0.2506E-01 0.9828E+00 193 | 10.156 0.1693E-01 0.9839E+00 194 | 10.218 0.4225E-01 0.9865E+00 195 | 10.280 0.4111E-01 0.9891E+00 196 | 10.342 0.2803E-01 0.9908E+00 197 | 10.404 0.5183E-01 0.9940E+00 198 | 10.467 0.4284E-01 0.9967E+00 199 | 10.529 0.5950E-01 0.1000E+01 200 | 10.591 0.2817E-01 0.1002E+01 201 | 10.653 0.8303E-02 0.1003E+01 202 | 10.715 0.2835E-01 0.1004E+01 203 | 10.777 0.3513E-01 0.1007E+01 204 | 10.840 0.4727E-01 0.1010E+01 205 | 10.902 0.2532E-01 0.1011E+01 206 | 10.964 0.2846E-01 0.1013E+01 207 | 11.026 0.2951E-01 0.1015E+01 208 | 11.088 0.2316E-01 0.1016E+01 209 | 11.151 0.1664E-01 0.1017E+01 210 | 11.213 0.4063E-01 0.1020E+01 211 | 11.275 0.5218E-01 0.1023E+01 212 | 11.337 0.4420E-01 0.1026E+01 213 | 11.399 0.3128E-01 0.1028E+01 214 | 11.461 0.2869E-01 0.1029E+01 215 | 11.524 0.2978E-01 0.1031E+01 216 | 11.586 0.9583E-02 0.1032E+01 217 | 11.648 0.2135E-01 0.1033E+01 218 | 11.710 0.4520E-01 0.1036E+01 219 | 11.772 0.5933E-01 0.1040E+01 220 | 11.834 0.3042E-01 0.1042E+01 221 | 11.897 0.3115E-01 0.1044E+01 222 | 11.959 0.3036E-01 0.1045E+01 223 | 12.021 0.5238E-01 0.1049E+01 224 | 12.083 0.4425E-01 0.1051E+01 225 | 12.145 0.2211E-01 0.1053E+01 226 | 12.207 0.1995E-01 0.1054E+01 227 | 12.270 0.3085E-01 0.1056E+01 228 | 12.332 0.4906E-01 0.1059E+01 229 | 12.394 0.6437E-01 0.1063E+01 230 | 12.456 0.4697E-01 0.1066E+01 231 | 12.518 0.1913E-01 0.1067E+01 232 | 12.580 0.5872E-01 0.1071E+01 233 | 12.643 0.5362E-01 0.1074E+01 234 | 12.705 0.2995E-01 0.1076E+01 235 | 12.767 0.1453E-01 0.1077E+01 236 | 12.829 0.4713E-01 0.1080E+01 237 | 12.891 0.4484E-01 0.1083E+01 238 | 12.953 0.2946E-01 0.1084E+01 239 | 13.016 0.5832E-01 0.1088E+01 240 | 13.078 0.5159E-01 0.1091E+01 241 | 13.140 0.5083E-01 0.1094E+01 242 | 13.202 0.2102E-01 0.1096E+01 243 | 13.264 0.5044E-01 0.1099E+01 244 | 13.326 0.4635E-01 0.1102E+01 245 | 13.389 0.6104E-01 0.1106E+01 246 | 13.451 0.3751E-01 0.1108E+01 247 | 13.513 0.2632E-01 0.1110E+01 248 | 13.575 0.3604E-01 0.1112E+01 249 | 13.637 0.2303E-01 0.1113E+01 250 | 13.699 0.3977E-01 0.1116E+01 251 | 13.762 0.2836E-01 0.1117E+01 252 | 13.824 0.3250E-01 0.1119E+01 253 | 13.886 0.3039E-01 0.1121E+01 254 | 13.948 0.6892E-01 0.1126E+01 255 | 14.010 0.3435E-01 0.1128E+01 256 | 14.072 0.2666E-01 0.1129E+01 257 | 14.135 0.4942E-01 0.1132E+01 258 | 14.197 0.4837E-01 0.1135E+01 259 | 14.259 0.5494E-01 0.1139E+01 260 | 14.321 0.4517E-01 0.1142E+01 261 | 14.383 0.3610E-01 0.1144E+01 262 | 14.445 0.2594E-01 0.1146E+01 263 | 14.508 0.4775E-01 0.1149E+01 264 | 14.570 0.3252E-01 0.1151E+01 265 | 14.632 0.1834E-01 0.1152E+01 266 | 14.694 0.4184E-01 0.1154E+01 267 | 14.756 0.9558E-01 0.1160E+01 268 | 14.818 0.6250E-01 0.1164E+01 269 | 14.881 0.2896E-01 0.1166E+01 270 | 14.943 0.4913E-01 0.1169E+01 271 | 15.005 0.8209E-01 0.1174E+01 272 | 15.067 0.4045E-01 0.1177E+01 273 | 15.129 0.3117E-01 0.1179E+01 274 | 15.191 0.2912E-01 0.1180E+01 275 | 15.254 0.7818E-01 0.1185E+01 276 | 15.316 0.2325E-01 0.1187E+01 277 | 15.378 0.2434E-01 0.1188E+01 278 | 15.440 0.5666E-01 0.1192E+01 279 | 15.502 0.3416E-01 0.1194E+01 280 | 15.564 0.1978E-01 0.1195E+01 281 | 15.627 0.1733E-01 0.1196E+01 282 | 15.689 0.3098E-01 0.1198E+01 283 | 15.751 0.1209E-01 0.1199E+01 284 | 15.813 0.6391E-02 0.1199E+01 285 | 15.875 0.5717E-02 0.1200E+01 286 | 15.937 0.3391E-03 0.1200E+01 287 | 16.000 0.1637E-07 0.1200E+01 288 | 16.062 0.2128E-15 0.1200E+01 289 | 16.124 0.0000E+00 0.1200E+01 290 | 16.186 0.0000E+00 0.1200E+01 291 | 16.248 0.1441E-13 0.1200E+01 292 | 16.310 0.2156E-06 0.1200E+01 293 | 16.373 0.9601E-03 0.1200E+01 294 | 16.435 0.5534E-02 0.1200E+01 295 | 16.497 0.2084E-03 0.1200E+01 296 | 16.559 0.5435E-08 0.1200E+01 297 | 16.621 0.3720E-16 0.1200E+01 298 | 16.684 0.0000E+00 0.1200E+01 299 | 16.746 0.0000E+00 0.1200E+01 300 | 16.808 0.0000E+00 0.1200E+01 301 | 16.870 0.0000E+00 0.1200E+01 302 | 16.932 0.0000E+00 0.1200E+01 303 | 16.994 0.0000E+00 0.1200E+01 304 | 17.057 0.0000E+00 0.1200E+01 305 | 17.119 0.0000E+00 0.1200E+01 306 | 17.181 0.0000E+00 0.1200E+01 307 | 17.243 0.0000E+00 0.1200E+01 308 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/XDATCAR: -------------------------------------------------------------------------------- 1 | alloy-surf 2 | 1 3 | 8.478000 0.000000 0.000000 4 | 0.000000 8.392900 0.000000 5 | 0.000000 0.000000 14.949300 6 | In Pd 7 | 8 16 8 | Direct configuration= 1 9 | 0.37500000 0.60020000 0.04243000 10 | 0.12500000 0.10024000 0.09735000 11 | 0.37500000 0.89911997 0.23379999 12 | 0.12500000 0.39886001 0.28895000 13 | 0.87500000 0.60020000 0.04243000 14 | 0.62500000 0.10024000 0.09735000 15 | 0.87500000 0.89911997 0.23379999 16 | 0.62500000 0.39886001 0.28895000 17 | 0.37500000 0.26927999 0.00000000 18 | 0.37500000 0.92720002 0.03439000 19 | 0.12500000 0.42734000 0.10539000 20 | 0.12500000 0.76925999 0.13970999 21 | 0.37500000 0.23010001 0.19152001 22 | 0.37500000 0.57201999 0.22599000 23 | 0.12500000 0.07196000 0.29675999 24 | 0.12500000 0.72987998 0.33107001 25 | 0.87500000 0.26927999 0.00000000 26 | 0.87500000 0.92720002 0.03439000 27 | 0.62500000 0.42734000 0.10539000 28 | 0.62500000 0.76925999 0.13970999 29 | 0.87500000 0.23010001 0.19152001 30 | 0.87500000 0.57201999 0.22599000 31 | 0.62500000 0.07196000 0.29675999 32 | 0.62500000 0.72987998 0.33107001 33 | Direct configuration= 2 34 | 0.37500000 0.60020000 0.04243000 35 | 0.12500000 0.10024000 0.09735000 36 | 0.37500000 0.89894849 0.23436957 37 | 0.12500000 0.39885889 0.28907152 38 | 0.87500000 0.60020000 0.04243000 39 | 0.62500000 0.10024000 0.09735000 40 | 0.87500000 0.89894849 0.23436957 41 | 0.62500000 0.39885889 0.28907152 42 | 0.37500000 0.26927999 0.00000000 43 | 0.37500000 0.92720002 0.03439000 44 | 0.12500000 0.42734000 0.10539000 45 | 0.12500000 0.76925999 0.13970999 46 | 0.37500000 0.23037783 0.19172344 47 | 0.37500000 0.57214199 0.22615003 48 | 0.12500000 0.07192223 0.29623322 49 | 0.12500000 0.72977683 0.33021202 50 | 0.87500000 0.26927999 0.00000000 51 | 0.87500000 0.92720002 0.03439000 52 | 0.62500000 0.42734000 0.10539000 53 | 0.62500000 0.76925999 0.13970999 54 | 0.87500000 0.23037783 0.19172344 55 | 0.87500000 0.57214199 0.22615003 56 | 0.62500000 0.07192223 0.29623322 57 | 0.62500000 0.72977683 0.33021202 58 | Direct configuration= 3 59 | 0.37500000 0.60020000 0.04243000 60 | 0.12500000 0.10024000 0.09735000 61 | 0.37500000 0.89697619 0.24113024 62 | 0.12500000 0.39871183 0.29059635 63 | 0.87500000 0.60020000 0.04243000 64 | 0.62500000 0.10024000 0.09735000 65 | 0.87500000 0.89697619 0.24113024 66 | 0.62500000 0.39871183 0.29059635 67 | 0.37500000 0.26927999 0.00000000 68 | 0.37500000 0.92720002 0.03439000 69 | 0.12500000 0.42734000 0.10539000 70 | 0.12500000 0.76925999 0.13970999 71 | 0.37500000 0.23387168 0.19417823 72 | 0.37500000 0.57322319 0.22791279 73 | 0.12500000 0.07157061 0.28967857 74 | 0.12500000 0.72888768 0.31990517 75 | 0.87500000 0.26927999 0.00000000 76 | 0.87500000 0.92720002 0.03439000 77 | 0.62500000 0.42734000 0.10539000 78 | 0.62500000 0.76925999 0.13970999 79 | 0.87500000 0.23387168 0.19417823 80 | 0.87500000 0.57322319 0.22791279 81 | 0.62500000 0.07157061 0.28967857 82 | 0.62500000 0.72888768 0.31990517 83 | Direct configuration= 4 84 | 0.37500000 0.60020000 0.04243000 85 | 0.12500000 0.10024000 0.09735000 86 | 0.37500000 0.89695271 0.24134483 87 | 0.12500000 0.39861576 0.29063339 88 | 0.87500000 0.60020000 0.04243000 89 | 0.62500000 0.10024000 0.09735000 90 | 0.87500000 0.89695271 0.24134483 91 | 0.62500000 0.39861576 0.29063339 92 | 0.37500000 0.26927999 0.00000000 93 | 0.37500000 0.92720002 0.03439000 94 | 0.12500000 0.42734000 0.10539000 95 | 0.12500000 0.76925999 0.13970999 96 | 0.37500000 0.23410922 0.19423829 97 | 0.37500000 0.57301580 0.22783571 98 | 0.12500000 0.07174180 0.28938299 99 | 0.12500000 0.72878756 0.31971716 100 | 0.87500000 0.26927999 0.00000000 101 | 0.87500000 0.92720002 0.03439000 102 | 0.62500000 0.42734000 0.10539000 103 | 0.62500000 0.76925999 0.13970999 104 | 0.87500000 0.23410922 0.19423829 105 | 0.87500000 0.57301580 0.22783571 106 | 0.62500000 0.07174180 0.28938299 107 | 0.62500000 0.72878756 0.31971716 108 | Direct configuration= 5 109 | 0.37500000 0.60020000 0.04243000 110 | 0.12500000 0.10024000 0.09735000 111 | 0.37500000 0.89663793 0.24272479 112 | 0.12500000 0.39778548 0.29089237 113 | 0.87500000 0.60020000 0.04243000 114 | 0.62500000 0.10024000 0.09735000 115 | 0.87500000 0.89663793 0.24272479 116 | 0.62500000 0.39778548 0.29089237 117 | 0.37500000 0.26927999 0.00000000 118 | 0.37500000 0.92720002 0.03439000 119 | 0.12500000 0.42734000 0.10539000 120 | 0.12500000 0.76925999 0.13970999 121 | 0.37500000 0.23602321 0.19457564 122 | 0.37500000 0.57116161 0.22697226 123 | 0.12500000 0.07340900 0.28713825 124 | 0.12500000 0.72784366 0.31883585 125 | 0.87500000 0.26927999 0.00000000 126 | 0.87500000 0.92720002 0.03439000 127 | 0.62500000 0.42734000 0.10539000 128 | 0.62500000 0.76925999 0.13970999 129 | 0.87500000 0.23602321 0.19457564 130 | 0.87500000 0.57116161 0.22697226 131 | 0.62500000 0.07340900 0.28713825 132 | 0.62500000 0.72784366 0.31883585 133 | Direct configuration= 6 134 | 0.37500000 0.60020000 0.04243000 135 | 0.12500000 0.10024000 0.09735000 136 | 0.37500000 0.89640636 0.24317411 137 | 0.12500000 0.39749443 0.29100792 138 | 0.87500000 0.60020000 0.04243000 139 | 0.62500000 0.10024000 0.09735000 140 | 0.87500000 0.89640636 0.24317411 141 | 0.62500000 0.39749443 0.29100792 142 | 0.37500000 0.26927999 0.00000000 143 | 0.37500000 0.92720002 0.03439000 144 | 0.12500000 0.42734000 0.10539000 145 | 0.12500000 0.76925999 0.13970999 146 | 0.37500000 0.23697991 0.19460150 147 | 0.37500000 0.57012950 0.22637403 148 | 0.12500000 0.07424588 0.28609033 149 | 0.12500000 0.72726989 0.31889561 150 | 0.87500000 0.26927999 0.00000000 151 | 0.87500000 0.92720002 0.03439000 152 | 0.62500000 0.42734000 0.10539000 153 | 0.62500000 0.76925999 0.13970999 154 | 0.87500000 0.23697991 0.19460150 155 | 0.87500000 0.57012950 0.22637403 156 | 0.62500000 0.07424588 0.28609033 157 | 0.62500000 0.72726989 0.31889561 158 | Direct configuration= 7 159 | 0.37500000 0.60020000 0.04243000 160 | 0.12500000 0.10024000 0.09735000 161 | 0.37500000 0.89617556 0.24339092 162 | 0.12500000 0.39748320 0.29108817 163 | 0.87500000 0.60020000 0.04243000 164 | 0.62500000 0.10024000 0.09735000 165 | 0.87500000 0.89617556 0.24339092 166 | 0.62500000 0.39748320 0.29108817 167 | 0.37500000 0.26927999 0.00000000 168 | 0.37500000 0.92720002 0.03439000 169 | 0.12500000 0.42734000 0.10539000 170 | 0.12500000 0.76925999 0.13970999 171 | 0.37500000 0.23739130 0.19456621 172 | 0.37500000 0.56976692 0.22611704 173 | 0.12500000 0.07453032 0.28557688 174 | 0.12500000 0.72695958 0.31893961 175 | 0.87500000 0.26927999 0.00000000 176 | 0.87500000 0.92720002 0.03439000 177 | 0.62500000 0.42734000 0.10539000 178 | 0.62500000 0.76925999 0.13970999 179 | 0.87500000 0.23739130 0.19456621 180 | 0.87500000 0.56976692 0.22611704 181 | 0.62500000 0.07453032 0.28557688 182 | 0.62500000 0.72695958 0.31893961 183 | Direct configuration= 8 184 | 0.37500000 0.60020000 0.04243000 185 | 0.12500000 0.10024000 0.09735000 186 | 0.37500000 0.89548291 0.24371780 187 | 0.12500000 0.39785922 0.29128973 188 | 0.87500000 0.60020000 0.04243000 189 | 0.62500000 0.10024000 0.09735000 190 | 0.87500000 0.89548291 0.24371780 191 | 0.62500000 0.39785922 0.29128973 192 | 0.37500000 0.26927999 0.00000000 193 | 0.37500000 0.92720002 0.03439000 194 | 0.12500000 0.42734000 0.10539000 195 | 0.12500000 0.76925999 0.13970999 196 | 0.37500000 0.23786365 0.19435446 197 | 0.37500000 0.56965076 0.22582543 198 | 0.12500000 0.07452625 0.28483733 199 | 0.12500000 0.72636490 0.31907538 200 | 0.87500000 0.26927999 0.00000000 201 | 0.87500000 0.92720002 0.03439000 202 | 0.62500000 0.42734000 0.10539000 203 | 0.62500000 0.76925999 0.13970999 204 | 0.87500000 0.23786365 0.19435446 205 | 0.87500000 0.56965076 0.22582543 206 | 0.62500000 0.07452625 0.28483733 207 | 0.62500000 0.72636490 0.31907538 208 | Direct configuration= 9 209 | 0.37500000 0.60020000 0.04243000 210 | 0.12500000 0.10024000 0.09735000 211 | 0.37500000 0.89397830 0.24441368 212 | 0.12500000 0.39861879 0.29171339 213 | 0.87500000 0.60020000 0.04243000 214 | 0.62500000 0.10024000 0.09735000 215 | 0.87500000 0.89397830 0.24441368 216 | 0.62500000 0.39861879 0.29171339 217 | 0.37500000 0.26927999 0.00000000 218 | 0.37500000 0.92720002 0.03439000 219 | 0.12500000 0.42734000 0.10539000 220 | 0.12500000 0.76925999 0.13970999 221 | 0.37500000 0.23885575 0.19384588 222 | 0.37500000 0.56948731 0.22521522 223 | 0.12500000 0.07442513 0.28323966 224 | 0.12500000 0.72505904 0.31941334 225 | 0.87500000 0.26927999 0.00000000 226 | 0.87500000 0.92720002 0.03439000 227 | 0.62500000 0.42734000 0.10539000 228 | 0.62500000 0.76925999 0.13970999 229 | 0.87500000 0.23885575 0.19384588 230 | 0.87500000 0.56948731 0.22521522 231 | 0.62500000 0.07442513 0.28323966 232 | 0.62500000 0.72505904 0.31941334 233 | Direct configuration= 10 234 | 0.37500000 0.60020000 0.04243000 235 | 0.12500000 0.10024000 0.09735000 236 | 0.37500000 0.89392249 0.24447630 237 | 0.12500000 0.39857783 0.29173265 238 | 0.87500000 0.60020000 0.04243000 239 | 0.62500000 0.10024000 0.09735000 240 | 0.87500000 0.89392249 0.24447630 241 | 0.62500000 0.39857783 0.29173265 242 | 0.37500000 0.26927999 0.00000000 243 | 0.37500000 0.92720002 0.03439000 244 | 0.12500000 0.42734000 0.10539000 245 | 0.12500000 0.76925999 0.13970999 246 | 0.37500000 0.23887282 0.19378751 247 | 0.37500000 0.56950265 0.22519789 248 | 0.12500000 0.07439942 0.28314829 249 | 0.12500000 0.72494554 0.31946555 250 | 0.87500000 0.26927999 0.00000000 251 | 0.87500000 0.92720002 0.03439000 252 | 0.62500000 0.42734000 0.10539000 253 | 0.62500000 0.76925999 0.13970999 254 | 0.87500000 0.23887282 0.19378751 255 | 0.87500000 0.56950265 0.22519789 256 | 0.62500000 0.07439942 0.28314829 257 | 0.62500000 0.72494554 0.31946555 258 | Direct configuration= 11 259 | 0.37500000 0.60020000 0.04243000 260 | 0.12500000 0.10024000 0.09735000 261 | 0.37500000 0.89379206 0.24468500 262 | 0.12500000 0.39835373 0.29177919 263 | 0.87500000 0.60020000 0.04243000 264 | 0.62500000 0.10024000 0.09735000 265 | 0.87500000 0.89379206 0.24468500 266 | 0.62500000 0.39835373 0.29177919 267 | 0.37500000 0.26927999 0.00000000 268 | 0.37500000 0.92720002 0.03439000 269 | 0.12500000 0.42734000 0.10539000 270 | 0.12500000 0.76925999 0.13970999 271 | 0.37500000 0.23888278 0.19359190 272 | 0.37500000 0.56955108 0.22518557 273 | 0.12500000 0.07430264 0.28288962 274 | 0.12500000 0.72460129 0.31962541 275 | 0.87500000 0.26927999 0.00000000 276 | 0.87500000 0.92720002 0.03439000 277 | 0.62500000 0.42734000 0.10539000 278 | 0.62500000 0.76925999 0.13970999 279 | 0.87500000 0.23888278 0.19359190 280 | 0.87500000 0.56955108 0.22518557 281 | 0.62500000 0.07430264 0.28288962 282 | 0.62500000 0.72460129 0.31962541 283 | Direct configuration= 12 284 | 0.37500000 0.60020000 0.04243000 285 | 0.12500000 0.10024000 0.09735000 286 | 0.37500000 0.89361771 0.24499127 287 | 0.12500000 0.39793106 0.29183307 288 | 0.87500000 0.60020000 0.04243000 289 | 0.62500000 0.10024000 0.09735000 290 | 0.87500000 0.89361771 0.24499127 291 | 0.62500000 0.39793106 0.29183307 292 | 0.37500000 0.26927999 0.00000000 293 | 0.37500000 0.92720002 0.03439000 294 | 0.12500000 0.42734000 0.10539000 295 | 0.12500000 0.76925999 0.13970999 296 | 0.37500000 0.23886993 0.19329262 297 | 0.37500000 0.56958259 0.22520108 298 | 0.12500000 0.07417134 0.28255411 299 | 0.12500000 0.72411568 0.31984473 300 | 0.87500000 0.26927999 0.00000000 301 | 0.87500000 0.92720002 0.03439000 302 | 0.62500000 0.42734000 0.10539000 303 | 0.62500000 0.76925999 0.13970999 304 | 0.87500000 0.23886993 0.19329262 305 | 0.87500000 0.56958259 0.22520108 306 | 0.62500000 0.07417134 0.28255411 307 | 0.62500000 0.72411568 0.31984473 308 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/100/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.103066330705E+04 0.10307E+04 -0.67644E+04 2160 0.111E+03 3 | DAV: 2 -0.318145471100E+02 -0.10625E+04 -0.98270E+03 2520 0.233E+02 4 | DAV: 3 -0.107535117379E+03 -0.75721E+02 -0.71908E+02 2556 0.576E+01 5 | DAV: 4 -0.109621423945E+03 -0.20863E+01 -0.20728E+01 2604 0.955E+00 6 | DAV: 5 -0.109686999605E+03 -0.65576E-01 -0.65545E-01 2640 0.176E+00 7 | DAV: 6 -0.109690613826E+03 -0.36142E-02 -0.36138E-02 2916 0.384E-01 8 | DAV: 7 -0.109690731902E+03 -0.11808E-03 -0.11807E-03 2688 0.669E-02 0.178E+01 9 | RMM: 8 -0.109241448966E+03 0.44928E+00 -0.48993E-02 2171 0.574E-01 0.159E+01 10 | RMM: 9 -0.106527017283E+03 0.27144E+01 -0.36897E+00 2166 0.478E+00 0.312E+00 11 | RMM: 10 -0.106151527015E+03 0.37549E+00 -0.33412E-01 2169 0.105E+00 0.253E+00 12 | RMM: 11 -0.105786390534E+03 0.36514E+00 -0.45742E-01 2167 0.128E+00 0.197E+00 13 | RMM: 12 -0.105673094848E+03 0.11330E+00 -0.94903E-02 2167 0.515E-01 0.178E+00 14 | RMM: 13 -0.105616484708E+03 0.56610E-01 -0.47475E-02 2179 0.349E-01 0.167E+00 15 | RMM: 14 -0.105604234879E+03 0.12250E-01 -0.17749E-01 2179 0.103E+00 0.167E+00 16 | RMM: 15 -0.105514723776E+03 0.89511E-01 -0.86349E-02 2180 0.677E-01 0.837E-01 17 | RMM: 16 -0.105526712108E+03 -0.11988E-01 -0.15970E-02 2182 0.230E-01 0.965E-01 18 | RMM: 17 -0.105510097598E+03 0.16615E-01 -0.44761E-02 2174 0.482E-01 0.538E-01 19 | RMM: 18 -0.105520878128E+03 -0.10781E-01 -0.56822E-03 2177 0.145E-01 0.665E-01 20 | RMM: 19 -0.105500966234E+03 0.19912E-01 -0.34390E-02 2165 0.376E-01 0.513E-01 21 | RMM: 20 -0.105507955921E+03 -0.69897E-02 -0.48138E-03 2166 0.114E-01 0.541E-01 22 | RMM: 21 -0.105510733692E+03 -0.27778E-02 -0.54019E-04 2276 0.374E-02 0.518E-01 23 | RMM: 22 -0.105523561989E+03 -0.12828E-01 -0.45833E-02 2165 0.362E-01 0.586E-01 24 | RMM: 23 -0.105516232802E+03 0.73292E-02 -0.19524E-03 2168 0.954E-02 0.464E-01 25 | RMM: 24 -0.105518151259E+03 -0.19185E-02 -0.15171E-03 2170 0.734E-02 0.455E-01 26 | RMM: 25 -0.105513334182E+03 0.48171E-02 -0.86658E-04 2168 0.595E-02 0.342E-01 27 | RMM: 26 -0.105506685412E+03 0.66488E-02 -0.82854E-03 2164 0.145E-01 0.118E-01 28 | RMM: 27 -0.105508302711E+03 -0.16173E-02 -0.11674E-03 2166 0.602E-02 0.140E-01 29 | RMM: 28 -0.105513433312E+03 -0.51306E-02 -0.14481E-03 2165 0.723E-02 0.250E-01 30 | RMM: 29 -0.105514267004E+03 -0.83369E-03 -0.44269E-04 2160 0.492E-02 0.221E-01 31 | RMM: 30 -0.105513301692E+03 0.96531E-03 -0.14802E-04 2142 0.259E-02 0.173E-01 32 | RMM: 31 -0.105511207460E+03 0.20942E-02 -0.17791E-03 2160 0.754E-02 0.403E-02 33 | RMM: 32 -0.105511209653E+03 -0.21931E-05 -0.25962E-04 2145 0.270E-02 0.354E-02 34 | RMM: 33 -0.105511254684E+03 -0.45031E-04 -0.12988E-04 2146 0.223E-02 0.474E-02 35 | RMM: 34 -0.105511177062E+03 0.77623E-04 -0.23500E-05 1398 0.115E-02 0.459E-02 36 | RMM: 35 -0.105511090757E+03 0.86305E-04 -0.78613E-05 1811 0.177E-02 0.522E-02 37 | RMM: 36 -0.105511192597E+03 -0.10184E-03 -0.98519E-06 1317 0.591E-03 0.558E-02 38 | RMM: 37 -0.105511185302E+03 0.72947E-05 -0.31947E-05 1432 0.113E-02 39 | 1 F= -.10551119E+03 E0= -.10550624E+03 d E =-.105511E+03 40 | N E dE d eps ncg rms rms(c) 41 | DAV: 1 -0.105550876018E+03 -0.39683E-01 -0.30050E+00 2256 0.397E+00 0.199E-01 42 | RMM: 2 -0.105554542655E+03 -0.36666E-02 -0.37588E-02 2177 0.600E-01 0.126E-01 43 | RMM: 3 -0.105554825767E+03 -0.28311E-03 -0.30337E-03 2991 0.130E-01 0.111E-01 44 | RMM: 4 -0.105554821759E+03 0.40076E-05 -0.56284E-05 1824 0.190E-02 0.777E-02 45 | RMM: 5 -0.105554876139E+03 -0.54380E-04 -0.10290E-04 2108 0.233E-02 0.407E-02 46 | RMM: 6 -0.105554963303E+03 -0.87164E-04 -0.39091E-05 1618 0.175E-02 0.154E-02 47 | RMM: 7 -0.105554992524E+03 -0.29220E-04 -0.49878E-06 1220 0.603E-03 0.139E-02 48 | RMM: 8 -0.105555080713E+03 -0.88190E-04 -0.81584E-06 1294 0.698E-03 0.113E-02 49 | RMM: 9 -0.105555102974E+03 -0.22261E-04 -0.16808E-06 1208 0.309E-03 0.919E-03 50 | RMM: 10 -0.105555152239E+03 -0.49265E-04 -0.26502E-06 1249 0.378E-03 0.717E-03 51 | RMM: 11 -0.105555209594E+03 -0.57356E-04 -0.32539E-06 1268 0.429E-03 0.831E-03 52 | RMM: 12 -0.105555224069E+03 -0.14474E-04 -0.29132E-07 457 0.189E-03 0.699E-03 53 | RMM: 13 -0.105555284279E+03 -0.60210E-04 -0.40970E-06 1271 0.459E-03 0.671E-03 54 | RMM: 14 -0.105555303445E+03 -0.19166E-04 -0.19777E-06 1078 0.290E-03 0.335E-03 55 | RMM: 15 -0.105555320469E+03 -0.17024E-04 -0.53630E-07 600 0.208E-03 0.572E-03 56 | RMM: 16 -0.105555352300E+03 -0.31831E-04 -0.29765E-06 1271 0.319E-03 0.273E-03 57 | RMM: 17 -0.105555359594E+03 -0.72941E-05 -0.15695E-07 371 0.146E-03 58 | 2 F= -.10555536E+03 E0= -.10555035E+03 d E =-.441743E-01 59 | N E dE d eps ncg rms rms(c) 60 | DAV: 1 -0.105255033660E+03 0.30032E+00 -0.45938E+02 2160 0.501E+01 0.277E+00 61 | RMM: 2 -0.105833413971E+03 -0.57838E+00 -0.60183E+00 2177 0.761E+00 0.166E+00 62 | RMM: 3 -0.105873345265E+03 -0.39931E-01 -0.49713E-01 2993 0.167E+00 0.141E+00 63 | RMM: 4 -0.105867527951E+03 0.58173E-02 -0.36832E-03 2180 0.148E-01 0.115E+00 64 | RMM: 5 -0.105857815663E+03 0.97123E-02 -0.16208E-02 2171 0.300E-01 0.479E-01 65 | RMM: 6 -0.105854879487E+03 0.29362E-02 -0.44955E-03 2171 0.167E-01 0.201E-01 66 | RMM: 7 -0.105854733073E+03 0.14641E-03 -0.67998E-04 2177 0.689E-02 0.159E-01 67 | RMM: 8 -0.105854472223E+03 0.26085E-03 -0.53581E-04 2168 0.612E-02 0.103E-01 68 | RMM: 9 -0.105854321559E+03 0.15066E-03 -0.32513E-04 2166 0.432E-02 0.816E-02 69 | RMM: 10 -0.105854165525E+03 0.15603E-03 -0.29870E-04 2168 0.373E-02 0.425E-02 70 | RMM: 11 -0.105854150667E+03 0.14858E-04 -0.66954E-05 2120 0.192E-02 0.335E-02 71 | RMM: 12 -0.105854163497E+03 -0.12829E-04 -0.72708E-05 2141 0.211E-02 0.232E-02 72 | RMM: 13 -0.105854200272E+03 -0.36775E-04 -0.24803E-05 1377 0.116E-02 0.183E-02 73 | RMM: 14 -0.105854219334E+03 -0.19062E-04 -0.97405E-06 1236 0.851E-03 0.126E-02 74 | RMM: 15 -0.105854277373E+03 -0.58039E-04 -0.96931E-06 1297 0.703E-03 0.886E-03 75 | RMM: 16 -0.105854326283E+03 -0.48911E-04 -0.71953E-06 1292 0.485E-03 0.857E-03 76 | RMM: 17 -0.105854380526E+03 -0.54242E-04 -0.67058E-06 1299 0.481E-03 0.812E-03 77 | RMM: 18 -0.105854422592E+03 -0.42067E-04 -0.76098E-06 1295 0.549E-03 0.516E-03 78 | RMM: 19 -0.105854457877E+03 -0.35284E-04 -0.42101E-06 1237 0.366E-03 0.554E-03 79 | RMM: 20 -0.105854502154E+03 -0.44277E-04 -0.63019E-06 1286 0.364E-03 0.331E-03 80 | RMM: 21 -0.105854527206E+03 -0.25051E-04 -0.30963E-06 815 0.254E-03 0.451E-03 81 | RMM: 22 -0.105854550033E+03 -0.22827E-04 -0.31642E-06 1003 0.273E-03 0.240E-03 82 | RMM: 23 -0.105854555511E+03 -0.54782E-05 -0.43773E-07 441 0.157E-03 83 | 3 F= -.10585456E+03 E0= -.10584905E+03 d E =-.299196E+00 84 | N E dE d eps ncg rms rms(c) 85 | DAV: 1 -0.105859012627E+03 -0.44626E-02 -0.46954E-01 2316 0.161E+00 0.673E-02 86 | RMM: 2 -0.105859589333E+03 -0.57671E-03 -0.59117E-03 2178 0.244E-01 0.413E-02 87 | RMM: 3 -0.105859633203E+03 -0.43871E-04 -0.47096E-04 2943 0.528E-02 0.398E-02 88 | RMM: 4 -0.105859628346E+03 0.48577E-05 -0.33696E-06 1229 0.515E-03 0.326E-02 89 | RMM: 5 -0.105859624807E+03 0.35387E-05 -0.24375E-05 1320 0.126E-02 90 | 4 F= -.10585962E+03 E0= -.10585412E+03 d E =-.506930E-02 91 | N E dE d eps ncg rms rms(c) 92 | DAV: 1 -0.105855401265E+03 0.42271E-02 -0.26853E+01 2160 0.122E+01 0.498E-01 93 | RMM: 2 -0.105888250767E+03 -0.32850E-01 -0.33609E-01 2178 0.184E+00 0.296E-01 94 | RMM: 3 -0.105890680655E+03 -0.24299E-02 -0.26600E-02 2994 0.396E-01 0.290E-01 95 | RMM: 4 -0.105890364958E+03 0.31570E-03 -0.14718E-04 2162 0.296E-02 0.251E-01 96 | RMM: 5 -0.105889443122E+03 0.92184E-03 -0.19053E-03 2168 0.106E-01 0.867E-02 97 | RMM: 6 -0.105889365674E+03 0.77448E-04 -0.33003E-04 2164 0.439E-02 0.581E-02 98 | RMM: 7 -0.105889358316E+03 0.73572E-05 -0.77152E-05 2106 0.231E-02 99 | 5 F= -.10588936E+03 E0= -.10588381E+03 d E =-.297335E-01 100 | N E dE d eps ncg rms rms(c) 101 | DAV: 1 -0.105890795146E+03 -0.14295E-02 -0.63854E+00 2160 0.597E+00 0.246E-01 102 | RMM: 2 -0.105898423734E+03 -0.76286E-02 -0.78097E-02 2179 0.891E-01 0.150E-01 103 | RMM: 3 -0.105898966039E+03 -0.54231E-03 -0.60190E-03 2992 0.188E-01 0.143E-01 104 | RMM: 4 -0.105898861532E+03 0.10451E-03 -0.44257E-05 1651 0.174E-02 0.118E-01 105 | RMM: 5 -0.105898655627E+03 0.20590E-03 -0.47874E-04 2167 0.529E-02 0.463E-02 106 | RMM: 6 -0.105898628375E+03 0.27252E-04 -0.75603E-05 2093 0.221E-02 0.258E-02 107 | RMM: 7 -0.105898622886E+03 0.54894E-05 -0.22463E-05 1316 0.124E-02 108 | 6 F= -.10589862E+03 E0= -.10589313E+03 d E =-.926457E-02 109 | N E dE d eps ncg rms rms(c) 110 | DAV: 1 -0.105900457420E+03 -0.18290E-02 -0.12790E+00 2160 0.266E+00 0.101E-01 111 | RMM: 2 -0.105901998550E+03 -0.15411E-02 -0.15747E-02 2175 0.399E-01 0.614E-02 112 | RMM: 3 -0.105902111440E+03 -0.11289E-03 -0.12360E-03 2991 0.851E-02 0.620E-02 113 | RMM: 4 -0.105902095329E+03 0.16111E-04 -0.56236E-06 1324 0.658E-03 0.541E-02 114 | RMM: 5 -0.105902048941E+03 0.46388E-04 -0.14090E-04 2153 0.286E-02 0.218E-02 115 | RMM: 6 -0.105902046807E+03 0.21344E-05 -0.81877E-06 1187 0.802E-03 116 | 7 F= -.10590205E+03 E0= -.10589660E+03 d E =-.342392E-02 117 | N E dE d eps ncg rms 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-0.71040E-06 1322 0.720E-03 0.393E-02 158 | RMM: 5 -0.105915735119E+03 0.28422E-04 -0.54806E-05 1900 0.173E-02 0.189E-02 159 | RMM: 6 -0.105915728941E+03 0.61780E-05 -0.11464E-05 1182 0.985E-03 160 | 12 F= -.10591573E+03 E0= -.10591089E+03 d E =-.787164E-03 161 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/bulk/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.508610784123E+03 0.50861E+03 -0.39741E+04 8400 0.127E+03 3 | DAV: 2 -0.426541549044E+02 -0.55126E+03 -0.52319E+03 9240 0.287E+02 4 | DAV: 3 -0.596769685992E+02 -0.17023E+02 -0.16700E+02 9888 0.516E+01 5 | DAV: 4 -0.598666914287E+02 -0.18972E+00 -0.18964E+00 9072 0.545E+00 6 | DAV: 5 -0.598699574193E+02 -0.32660E-02 -0.32658E-02 9888 0.750E-01 7 | DAV: 6 -0.598700535210E+02 -0.96102E-04 -0.96102E-04 9252 0.133E-01 8 | DAV: 7 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-0.582523830286E+02 0.18479E-04 -0.22072E-04 8400 0.405E-02 0.106E-01 34 | RMM: 10 -0.582523134257E+02 0.69603E-04 -0.46696E-04 8400 0.852E-02 0.122E-02 35 | RMM: 11 -0.582523104735E+02 0.29523E-05 -0.13396E-05 8395 0.105E-02 0.116E-02 36 | RMM: 12 -0.582523128526E+02 -0.23791E-05 -0.42839E-06 7181 0.700E-03 0.291E-03 37 | RMM: 13 -0.582523127137E+02 0.13894E-06 -0.12516E-06 4731 0.369E-03 38 | 2 F= -.58252313E+02 E0= -.58250925E+02 d E =-.159897E+00 39 | N E dE d eps ncg rms rms(c) 40 | DAV: 1 -0.586005122424E+02 -0.34820E+00 -0.47714E+00 8448 0.121E+01 0.392E+00 41 | RMM: 2 -0.584102962041E+02 0.19022E+00 -0.15239E-01 8400 0.181E+00 0.258E+00 42 | RMM: 3 -0.582805814834E+02 0.12971E+00 -0.47077E-01 8400 0.274E+00 0.749E-01 43 | RMM: 4 -0.582755139742E+02 0.50675E-02 -0.56652E-03 8400 0.197E-01 0.592E-01 44 | RMM: 5 -0.582713279523E+02 0.41860E-02 -0.12638E-02 8400 0.283E-01 0.255E-01 45 | RMM: 6 -0.582706639778E+02 0.66397E-03 -0.38609E-03 8400 0.243E-01 0.221E-01 46 | RMM: 7 -0.582706532542E+02 0.10724E-04 -0.39161E-03 8400 0.246E-01 0.120E-01 47 | RMM: 8 -0.582704303883E+02 0.22287E-03 -0.16078E-03 8400 0.162E-01 0.822E-02 48 | RMM: 9 -0.582704060919E+02 0.24296E-04 -0.78251E-05 8400 0.308E-02 0.572E-02 49 | RMM: 10 -0.582703660184E+02 0.40074E-04 -0.16972E-04 8400 0.502E-02 0.634E-03 50 | RMM: 11 -0.582703658578E+02 0.16057E-06 -0.28928E-06 5686 0.517E-03 51 | 3 F= -.58270366E+02 E0= -.58268888E+02 d E =-.177950E+00 52 | N E dE d eps ncg rms rms(c) 53 | DAV: 1 -0.582722029609E+02 -0.18369E-02 -0.24430E-02 9108 0.862E-01 0.280E-01 54 | RMM: 2 -0.582712293473E+02 0.97361E-03 -0.79966E-04 8400 0.128E-01 0.184E-01 55 | RMM: 3 -0.582705685167E+02 0.66083E-03 -0.23875E-03 8400 0.195E-01 0.509E-02 56 | RMM: 4 -0.582705495478E+02 0.18969E-04 -0.29267E-05 8400 0.140E-02 0.414E-02 57 | RMM: 5 -0.582705364678E+02 0.13080E-04 -0.83029E-05 8400 0.218E-02 0.168E-02 58 | RMM: 6 -0.582705355767E+02 0.89105E-06 -0.32718E-05 8389 0.224E-02 0.179E-02 59 | RMM: 7 -0.582705376086E+02 -0.20319E-05 -0.27698E-05 8400 0.211E-02 0.756E-03 60 | RMM: 8 -0.582705373640E+02 0.24458E-06 -0.59896E-06 7726 0.101E-02 61 | 4 F= -.58270537E+02 E0= -.58269067E+02 d E =-.178122E+00 62 | N E dE d eps ncg rms rms(c) 63 | DAV: 1 -0.582716325566E+02 -0.10949E-02 -0.39417E-02 9024 0.772E-01 0.993E-02 64 | RMM: 2 -0.582715929693E+02 0.39587E-04 -0.41840E-04 8400 0.916E-02 0.856E-02 65 | RMM: 3 -0.582714056437E+02 0.18733E-03 -0.11853E-04 8400 0.381E-02 0.391E-02 66 | RMM: 4 -0.582713602517E+02 0.45392E-04 -0.75985E-05 8400 0.281E-02 0.116E-02 67 | RMM: 5 -0.582713596599E+02 0.59175E-06 -0.36247E-06 5793 0.565E-03 68 | 5 F= -.58271360E+02 E0= -.58269898E+02 d E =-.822296E-03 69 | N E dE d eps ncg rms rms(c) 70 | DAV: 1 -0.582756640083E+02 -0.43038E-02 -0.35525E-01 9084 0.232E+00 0.300E-01 71 | RMM: 2 -0.582752952129E+02 0.36880E-03 -0.37641E-03 8400 0.275E-01 0.258E-01 72 | RMM: 3 -0.582735612088E+02 0.17340E-02 -0.11121E-03 8400 0.116E-01 0.117E-01 73 | RMM: 4 -0.582731557934E+02 0.40542E-03 -0.68586E-04 8400 0.841E-02 0.367E-02 74 | RMM: 5 -0.582731505261E+02 0.52673E-05 -0.35870E-05 8399 0.171E-02 0.351E-02 75 | RMM: 6 -0.582731457097E+02 0.48164E-05 -0.23034E-05 8400 0.150E-02 0.189E-02 76 | RMM: 7 -0.582731441331E+02 0.15766E-05 -0.59142E-06 7090 0.761E-03 0.147E-02 77 | RMM: 8 -0.582731438663E+02 0.26673E-06 -0.11027E-06 4505 0.424E-03 78 | 6 F= -.58273144E+02 E0= -.58271711E+02 d E =-.260650E-02 79 | N E dE d eps ncg rms rms(c) 80 | DAV: 1 -0.582836584078E+02 -0.10514E-01 -0.14228E+00 9036 0.464E+00 0.597E-01 81 | RMM: 2 -0.582822420962E+02 0.14163E-02 -0.15121E-02 8400 0.550E-01 0.514E-01 82 | RMM: 3 -0.582754680819E+02 0.67740E-02 -0.42870E-03 8400 0.229E-01 0.236E-01 83 | RMM: 4 -0.582738037608E+02 0.16643E-02 -0.27895E-03 8400 0.170E-01 0.711E-02 84 | RMM: 5 -0.582737830562E+02 0.20705E-04 -0.14319E-04 8412 0.341E-02 0.685E-02 85 | RMM: 6 -0.582737629035E+02 0.20153E-04 -0.86060E-05 8400 0.285E-02 0.374E-02 86 | RMM: 7 -0.582737558277E+02 0.70757E-05 -0.25317E-05 8400 0.155E-02 0.279E-02 87 | RMM: 8 -0.582737548136E+02 0.10141E-05 -0.47315E-06 7034 0.797E-03 0.141E-02 88 | RMM: 9 -0.582737549801E+02 -0.16647E-06 -0.12121E-06 4563 0.435E-03 89 | 7 F= -.58273755E+02 E0= -.58272438E+02 d E =-.321762E-02 90 | N E dE d eps ncg rms rms(c) 91 | DAV: 1 -0.582747013397E+02 -0.94653E-03 -0.10844E-01 9000 0.128E+00 0.166E-01 92 | RMM: 2 -0.582745909183E+02 0.11042E-03 -0.11466E-03 8400 0.152E-01 0.143E-01 93 | RMM: 3 -0.582740660996E+02 0.52482E-03 -0.33314E-04 8400 0.638E-02 0.650E-02 94 | RMM: 4 -0.582739400301E+02 0.12607E-03 -0.21016E-04 8400 0.466E-02 0.189E-02 95 | RMM: 5 -0.582739382695E+02 0.17607E-05 -0.10763E-05 7581 0.939E-03 0.183E-02 96 | RMM: 6 -0.582739364764E+02 0.17931E-05 -0.62033E-06 8105 0.772E-03 0.101E-02 97 | RMM: 7 -0.582739358573E+02 0.61908E-06 -0.16278E-06 4536 0.422E-03 98 | 8 F= -.58273936E+02 E0= -.58272556E+02 d E =-.339849E-02 99 | N E dE d eps ncg rms rms(c) 100 | DAV: 1 -0.582751413018E+02 -0.12048E-02 -0.19956E-01 8520 0.160E+00 0.181E-01 101 | RMM: 2 -0.582750233578E+02 0.11794E-03 -0.26567E-03 8400 0.232E-01 0.131E-01 102 | RMM: 3 -0.582747099996E+02 0.31336E-03 -0.76032E-04 8400 0.108E-01 0.644E-02 103 | RMM: 4 -0.582746581069E+02 0.51893E-04 -0.51833E-05 8402 0.254E-02 0.494E-02 104 | RMM: 5 -0.582745845304E+02 0.73577E-04 -0.11928E-04 8400 0.335E-02 0.128E-02 105 | RMM: 6 -0.582745826736E+02 0.18568E-05 -0.12122E-05 8198 0.125E-02 0.122E-02 106 | RMM: 7 -0.582745815108E+02 0.11628E-05 -0.21433E-06 4739 0.489E-03 0.812E-03 107 | RMM: 8 -0.582745802035E+02 0.13073E-05 -0.19215E-06 4545 0.517E-03 0.442E-03 108 | RMM: 9 -0.582745801123E+02 0.91198E-07 -0.58624E-07 4429 0.327E-03 109 | 9 F= -.58274580E+02 E0= -.58273238E+02 d E =-.644255E-03 110 | N E dE d eps ncg rms rms(c) 111 | DAV: 1 -0.582789293697E+02 -0.43492E-02 -0.14420E+00 8604 0.430E+00 0.481E-01 112 | RMM: 2 -0.582781218704E+02 0.80750E-03 -0.19200E-02 8400 0.626E-01 0.349E-01 113 | RMM: 3 -0.582758529843E+02 0.22689E-02 -0.55035E-03 8400 0.290E-01 0.171E-01 114 | RMM: 4 -0.582754874061E+02 0.36558E-03 -0.38190E-04 8402 0.690E-02 0.131E-01 115 | RMM: 5 -0.582749868812E+02 0.50052E-03 -0.87010E-04 8400 0.904E-02 0.352E-02 116 | RMM: 6 -0.582749748361E+02 0.12045E-04 -0.95621E-05 8400 0.352E-02 0.338E-02 117 | RMM: 7 -0.582749700077E+02 0.48284E-05 -0.18211E-05 8400 0.132E-02 0.234E-02 118 | RMM: 8 -0.582749661027E+02 0.39050E-05 -0.16553E-05 8400 0.152E-02 0.128E-02 119 | RMM: 9 -0.582749653776E+02 0.72503E-06 -0.26979E-06 4945 0.638E-03 120 | 10 F= -.58274965E+02 E0= -.58273814E+02 d E =-.102952E-02 121 | N E dE d eps ncg rms rms(c) 122 | DAV: 1 -0.582753237696E+02 -0.35767E-03 -0.10481E-01 8520 0.116E+00 0.129E-01 123 | RMM: 2 -0.582752651856E+02 0.58584E-04 -0.13865E-03 8400 0.168E-01 0.938E-02 124 | RMM: 3 -0.582751023610E+02 0.16282E-03 -0.38942E-04 8400 0.771E-02 0.466E-02 125 | RMM: 4 -0.582750764312E+02 0.25930E-04 -0.28009E-05 8402 0.187E-02 0.357E-02 126 | RMM: 5 -0.582750455724E+02 0.30859E-04 -0.62928E-05 8400 0.244E-02 0.939E-03 127 | RMM: 6 -0.582750450699E+02 0.50251E-06 -0.63406E-06 7702 0.900E-03 128 | 11 F= -.58275045E+02 E0= -.58273836E+02 d E =-.110921E-02 129 | N E dE d eps ncg rms rms(c) 130 | DAV: 1 -0.582795833673E+02 -0.45378E-02 -0.26651E-01 8424 0.208E+00 0.456E-01 131 | RMM: 2 -0.582773627991E+02 0.22206E-02 -0.50070E-03 8400 0.313E-01 0.301E-01 132 | RMM: 3 -0.582756242064E+02 0.17386E-02 -0.60787E-03 8400 0.312E-01 0.927E-02 133 | RMM: 4 -0.582755799783E+02 0.44228E-04 -0.10717E-04 8400 0.302E-02 0.816E-02 134 | RMM: 5 -0.582754855496E+02 0.94429E-04 -0.38782E-04 8400 0.513E-02 0.364E-02 135 | RMM: 6 -0.582754633920E+02 0.22158E-04 -0.11880E-04 8400 0.442E-02 0.272E-02 136 | RMM: 7 -0.582754630630E+02 0.32900E-06 -0.30414E-05 8400 0.191E-02 0.128E-02 137 | RMM: 8 -0.582754671959E+02 -0.41329E-05 -0.41763E-06 6285 0.594E-03 0.832E-03 138 | RMM: 9 -0.582754669454E+02 0.25050E-06 -0.14205E-06 4664 0.401E-03 139 | 12 F= -.58275467E+02 E0= -.58274327E+02 d E =-.421876E-03 140 | N E dE d eps ncg rms rms(c) 141 | DAV: 1 -0.582754683082E+02 -0.11123E-05 -0.76380E-06 9024 0.101E-02 0.215E-03 142 | RMM: 2 -0.582754682379E+02 0.70277E-07 -0.10629E-07 4065 0.151E-03 0.165E-03 143 | RMM: 3 -0.582754681026E+02 0.13528E-06 -0.96966E-08 3722 0.123E-03 0.105E-03 144 | RMM: 4 -0.582754680199E+02 0.82698E-07 -0.11848E-09 328 0.475E-04 0.832E-04 145 | RMM: 5 -0.582754677295E+02 0.29040E-06 -0.47079E-09 389 0.782E-04 146 | 13 F= -.58275468E+02 E0= -.58274327E+02 d E =-.422660E-03 147 | N E dE d eps ncg rms rms(c) 148 | DAV: 1 -0.582754678352E+02 0.18469E-06 -0.53536E-06 8388 0.926E-03 0.204E-03 149 | RMM: 2 -0.582754677755E+02 0.59689E-07 -0.84470E-08 3921 0.138E-03 0.134E-03 150 | RMM: 3 -0.582754677318E+02 0.43755E-07 -0.10634E-07 3703 0.134E-03 0.488E-04 151 | RMM: 4 -0.582754677459E+02 -0.14156E-07 -0.30941E-10 84 0.406E-04 0.430E-04 152 | RMM: 5 -0.582754678578E+02 -0.11184E-06 -0.22963E-09 225 0.530E-04 153 | 14 F= -.58275468E+02 E0= -.58274328E+02 d E =-.422788E-03 154 | N E dE d eps ncg rms rms(c) 155 | DAV: 1 -0.582755600166E+02 -0.92271E-04 -0.35011E-02 8424 0.634E-01 0.248E-02 156 | RMM: 2 -0.582755948123E+02 -0.34796E-04 -0.40353E-04 8400 0.922E-02 0.180E-02 157 | RMM: 3 -0.582755932147E+02 0.15975E-05 -0.22084E-05 8421 0.170E-02 0.147E-02 158 | RMM: 4 -0.582755882079E+02 0.50068E-05 -0.61536E-06 7994 0.987E-03 0.756E-03 159 | RMM: 5 -0.582755871507E+02 0.10573E-05 -0.13744E-06 4500 0.416E-03 0.386E-03 160 | RMM: 6 -0.582755872194E+02 -0.68718E-07 -0.10672E-06 4404 0.381E-03 161 | 15 F= -.58275587E+02 E0= -.58274443E+02 d E =-.119362E-03 162 | N E dE d eps ncg rms rms(c) 163 | DAV: 1 -0.582755553551E+02 0.31796E-04 -0.31497E-01 8400 0.190E+00 0.747E-02 164 | RMM: 2 -0.582758685223E+02 -0.31317E-03 -0.36301E-03 8400 0.276E-01 0.539E-02 165 | RMM: 3 -0.582758545316E+02 0.13991E-04 -0.20011E-04 8623 0.512E-02 0.438E-02 166 | RMM: 4 -0.582758097752E+02 0.44756E-04 -0.54704E-05 8400 0.293E-02 0.227E-02 167 | RMM: 5 -0.582757986649E+02 0.11110E-04 -0.13669E-05 8399 0.122E-02 0.116E-02 168 | RMM: 6 -0.582757973397E+02 0.13252E-05 -0.85480E-06 8377 0.952E-03 0.583E-03 169 | RMM: 7 -0.582757975434E+02 -0.20374E-06 -0.56253E-07 4509 0.263E-03 170 | 16 F= -.58275798E+02 E0= -.58274641E+02 d E =-.329686E-03 171 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/XDATCAR: -------------------------------------------------------------------------------- 1 | alloy-surf 2 | 1 3 | 7.123600 0.000000 0.000000 4 | -2.524842 9.057370 0.000000 5 | 0.000000 0.000000 16.185900 6 | In Pd 7 | 8 16 8 | Direct configuration= 1 9 | 0.18663999 0.86427999 0.05988000 10 | 0.28696001 0.38490000 0.08790000 11 | 0.62568998 0.19158000 0.09918000 12 | 0.72549999 0.71184999 0.12715000 13 | 0.88265997 0.00569000 0.25492001 14 | 0.98298001 0.52631003 0.28294000 15 | 0.32170999 0.33298001 0.29422000 16 | 0.42151001 0.85325998 0.32218000 17 | 0.94466001 0.29256999 0.00000000 18 | 0.64916003 0.46002001 0.01303000 19 | 0.40053001 0.66846001 0.02812000 20 | 0.90309000 0.01169000 0.08416000 21 | 0.00918000 0.56448001 0.10290000 22 | 0.51166999 0.90785003 0.15886000 23 | 0.26289999 0.11626000 0.17392001 24 | 0.96789002 0.28365001 0.18714000 25 | 0.64068002 0.43397999 0.19504000 26 | 0.34516999 0.60141999 0.20807000 27 | 0.09655000 0.80987000 0.22316000 28 | 0.59911001 0.15310000 0.27919999 29 | 0.70520002 0.70587999 0.29793999 30 | 0.20769000 0.04925000 0.35389999 31 | 0.95892000 0.25766999 0.36895001 32 | 0.66390997 0.42506000 0.38218001 33 | Direct configuration= 2 34 | 0.18663999 0.86427999 0.05988000 35 | 0.28696001 0.38490000 0.08790000 36 | 0.62568998 0.19158000 0.09918000 37 | 0.72549999 0.71184999 0.12715000 38 | 0.88250158 0.00571763 0.25543333 39 | 0.98258709 0.52644629 0.28331646 40 | 0.32168653 0.33313806 0.29474849 41 | 0.42151047 0.85324121 0.32229488 42 | 0.94466001 0.29256999 0.00000000 43 | 0.64916003 0.46002001 0.01303000 44 | 0.40053001 0.66846001 0.02812000 45 | 0.90309000 0.01169000 0.08416000 46 | 0.00918000 0.56448001 0.10290000 47 | 0.51166999 0.90785003 0.15886000 48 | 0.26289999 0.11626000 0.17392001 49 | 0.96789002 0.28365001 0.18714000 50 | 0.64044642 0.43406657 0.19503144 51 | 0.34501174 0.60161290 0.20830131 52 | 0.09647660 0.80957515 0.22344602 53 | 0.59918941 0.15335794 0.27933524 54 | 0.70510373 0.70580212 0.29776055 55 | 0.20759599 0.04939926 0.35335742 56 | 0.95895403 0.25772854 0.36822343 57 | 0.66422829 0.42469527 0.38136914 58 | Direct configuration= 3 59 | 0.18663999 0.86427999 0.05988000 60 | 0.28696001 0.38490000 0.08790000 61 | 0.62568998 0.19158000 0.09918000 62 | 0.72549999 0.71184999 0.12715000 63 | 0.88075530 0.00576987 0.26025229 64 | 0.97946879 0.52812798 0.28671286 65 | 0.32138577 0.33498584 0.29973044 66 | 0.42166450 0.85313320 0.32343656 67 | 0.94466001 0.29256999 0.00000000 68 | 0.64916003 0.46002001 0.01303000 69 | 0.40053001 0.66846001 0.02812000 70 | 0.90309000 0.01169000 0.08416000 71 | 0.00918000 0.56448001 0.10290000 72 | 0.51166999 0.90785003 0.15886000 73 | 0.26289999 0.11626000 0.17392001 74 | 0.96789002 0.28365001 0.18714000 75 | 0.63786420 0.43485208 0.19486796 76 | 0.34328958 0.60331514 0.21066978 77 | 0.09560502 0.80671696 0.22622793 78 | 0.59975078 0.15579882 0.28053625 79 | 0.70395588 0.70519888 0.29601987 80 | 0.20682669 0.05074840 0.34794508 81 | 0.95922071 0.25825424 0.36105905 82 | 0.66715949 0.42072765 0.37340373 83 | Direct configuration= 4 84 | 0.18663999 0.86427999 0.05988000 85 | 0.28696001 0.38490000 0.08790000 86 | 0.62568998 0.19158000 0.09918000 87 | 0.72549999 0.71184999 0.12715000 88 | 0.88029843 0.00541118 0.25951631 89 | 0.98089621 0.52839107 0.28601106 90 | 0.32145892 0.33520711 0.29896685 91 | 0.42174093 0.85319728 0.32333348 92 | 0.94466001 0.29256999 0.00000000 93 | 0.64916003 0.46002001 0.01303000 94 | 0.40053001 0.66846001 0.02812000 95 | 0.90309000 0.01169000 0.08416000 96 | 0.00918000 0.56448001 0.10290000 97 | 0.51166999 0.90785003 0.15886000 98 | 0.26289999 0.11626000 0.17392001 99 | 0.96789002 0.28365001 0.18714000 100 | 0.63783791 0.43469297 0.19475573 101 | 0.34321045 0.60300372 0.21047362 102 | 0.09571690 0.80715573 0.22589033 103 | 0.59929713 0.15525349 0.28022496 104 | 0.70397956 0.70538291 0.29621229 105 | 0.20725913 0.05043068 0.34855906 106 | 0.95910035 0.25818022 0.36195141 107 | 0.66653375 0.42087974 0.37447597 108 | Direct configuration= 5 109 | 0.18663999 0.86427999 0.05988000 110 | 0.28696001 0.38490000 0.08790000 111 | 0.62568998 0.19158000 0.09918000 112 | 0.72549999 0.71184999 0.12715000 113 | 0.87687502 0.00399265 0.26101119 114 | 0.98343948 0.53085715 0.28634926 115 | 0.32139428 0.33793607 0.30043130 116 | 0.42220671 0.85330837 0.32403233 117 | 0.94466001 0.29256999 0.00000000 118 | 0.64916003 0.46002001 0.01303000 119 | 0.40053001 0.66846001 0.02812000 120 | 0.90309000 0.01169000 0.08416000 121 | 0.00918000 0.56448001 0.10290000 122 | 0.51166999 0.90785003 0.15886000 123 | 0.26289999 0.11626000 0.17392001 124 | 0.96789002 0.28365001 0.18714000 125 | 0.63532113 0.43475882 0.19416466 126 | 0.34135338 0.60333326 0.21183908 127 | 0.09537665 0.80642198 0.22704460 128 | 0.59786331 0.15527966 0.28000463 129 | 0.70290376 0.70549716 0.29537033 130 | 0.20829186 0.05045122 0.34590695 131 | 0.95879883 0.25837906 0.35884506 132 | 0.66705934 0.41778134 0.37127660 133 | Direct configuration= 6 134 | 0.18663999 0.86427999 0.05988000 135 | 0.28696001 0.38490000 0.08790000 136 | 0.62568998 0.19158000 0.09918000 137 | 0.72549999 0.71184999 0.12715000 138 | 0.87569966 0.00333479 0.26081716 139 | 0.98476499 0.53155762 0.28596376 140 | 0.32132559 0.33879201 0.30022768 141 | 0.42240744 0.85335226 0.32416961 142 | 0.94466001 0.29256999 0.00000000 143 | 0.64916003 0.46002001 0.01303000 144 | 0.40053001 0.66846001 0.02812000 145 | 0.90309000 0.01169000 0.08416000 146 | 0.00918000 0.56448001 0.10290000 147 | 0.51166999 0.90785003 0.15886000 148 | 0.26289999 0.11626000 0.17392001 149 | 0.96789002 0.28365001 0.18714000 150 | 0.63468317 0.43468054 0.19392364 151 | 0.34096345 0.60325592 0.21199339 152 | 0.09543111 0.80677930 0.22704653 153 | 0.59704327 0.15481634 0.27964646 154 | 0.70256859 0.70555003 0.29530948 155 | 0.20883359 0.05030664 0.34562023 156 | 0.95857387 0.25835588 0.35869238 157 | 0.66705776 0.41713870 0.37118139 158 | Direct configuration= 7 159 | 0.18663999 0.86427999 0.05988000 160 | 0.28696001 0.38490000 0.08790000 161 | 0.62568998 0.19158000 0.09918000 162 | 0.72549999 0.71184999 0.12715000 163 | 0.87517481 0.00305912 0.26077983 164 | 0.98499149 0.53180078 0.28587663 165 | 0.32119174 0.33917761 0.30019807 166 | 0.42252177 0.85334374 0.32426212 167 | 0.94466001 0.29256999 0.00000000 168 | 0.64916003 0.46002001 0.01303000 169 | 0.40053001 0.66846001 0.02812000 170 | 0.90309000 0.01169000 0.08416000 171 | 0.00918000 0.56448001 0.10290000 172 | 0.51166999 0.90785003 0.15886000 173 | 0.26289999 0.11626000 0.17392001 174 | 0.96789002 0.28365001 0.18714000 175 | 0.63438636 0.43467551 0.19380924 176 | 0.34090261 0.60330269 0.21204975 177 | 0.09549719 0.80706072 0.22704868 178 | 0.59664158 0.15460140 0.27944042 179 | 0.70235835 0.70547134 0.29527124 180 | 0.20899206 0.05033361 0.34537997 181 | 0.95843875 0.25831957 0.35851073 182 | 0.66731446 0.41682095 0.37097709 183 | Direct configuration= 8 184 | 0.18663999 0.86427999 0.05988000 185 | 0.28696001 0.38490000 0.08790000 186 | 0.62568998 0.19158000 0.09918000 187 | 0.72549999 0.71184999 0.12715000 188 | 0.87284248 0.00192281 0.26065216 189 | 0.98522658 0.53275498 0.28560504 190 | 0.32052394 0.34085696 0.30016834 191 | 0.42303810 0.85318266 0.32474410 192 | 0.94466001 0.29256999 0.00000000 193 | 0.64916003 0.46002001 0.01303000 194 | 0.40053001 0.66846001 0.02812000 195 | 0.90309000 0.01169000 0.08416000 196 | 0.00918000 0.56448001 0.10290000 197 | 0.51166999 0.90785003 0.15886000 198 | 0.26289999 0.11626000 0.17392001 199 | 0.96789002 0.28365001 0.18714000 200 | 0.63306732 0.43469891 0.19326301 201 | 0.34086409 0.60375029 0.21222480 202 | 0.09591982 0.80860177 0.22705943 203 | 0.59479852 0.15368932 0.27842305 204 | 0.70138775 0.70485719 0.29510889 205 | 0.20949716 0.05068939 0.34407407 206 | 0.95771381 0.25805367 0.35751898 207 | 0.66888850 0.41526128 0.36974753 208 | Direct configuration= 9 209 | 0.18663999 0.86427999 0.05988000 210 | 0.28696001 0.38490000 0.08790000 211 | 0.62568998 0.19158000 0.09918000 212 | 0.72549999 0.71184999 0.12715000 213 | 0.87161076 0.00137150 0.26057647 214 | 0.98534445 0.53334162 0.28538804 215 | 0.32023064 0.34177303 0.30013607 216 | 0.42326410 0.85304173 0.32502151 217 | 0.94466001 0.29256999 0.00000000 218 | 0.64916003 0.46002001 0.01303000 219 | 0.40053001 0.66846001 0.02812000 220 | 0.90309000 0.01169000 0.08416000 221 | 0.00918000 0.56448001 0.10290000 222 | 0.51166999 0.90785003 0.15886000 223 | 0.26289999 0.11626000 0.17392001 224 | 0.96789002 0.28365001 0.18714000 225 | 0.63235780 0.43469844 0.19295279 226 | 0.34085412 0.60405848 0.21226139 227 | 0.09618052 0.80948719 0.22702710 228 | 0.59383939 0.15319405 0.27784171 229 | 0.70085699 0.70442320 0.29505443 230 | 0.20968320 0.05097422 0.34335279 231 | 0.95725371 0.25781195 0.35698747 232 | 0.66966810 0.41434068 0.36907895 233 | Direct configuration= 10 234 | 0.18663999 0.86427999 0.05988000 235 | 0.28696001 0.38490000 0.08790000 236 | 0.62568998 0.19158000 0.09918000 237 | 0.72549999 0.71184999 0.12715000 238 | 0.87150256 0.00141009 0.26052738 239 | 0.98523245 0.53358619 0.28520930 240 | 0.32030608 0.34189670 0.30010917 241 | 0.42317199 0.85291397 0.32509334 242 | 0.94466001 0.29256999 0.00000000 243 | 0.64916003 0.46002001 0.01303000 244 | 0.40053001 0.66846001 0.02812000 245 | 0.90309000 0.01169000 0.08416000 246 | 0.00918000 0.56448001 0.10290000 247 | 0.51166999 0.90785003 0.15886000 248 | 0.26289999 0.11626000 0.17392001 249 | 0.96789002 0.28365001 0.18714000 250 | 0.63230872 0.43466661 0.19289263 251 | 0.34088499 0.60424068 0.21212263 252 | 0.09626060 0.80969216 0.22693530 253 | 0.59384575 0.15309450 0.27771329 254 | 0.70078892 0.70416426 0.29511248 255 | 0.20952432 0.05121176 0.34327783 256 | 0.95707288 0.25756527 0.35694970 257 | 0.66960854 0.41406692 0.36899017 258 | Direct configuration= 11 259 | 0.18663999 0.86427999 0.05988000 260 | 0.28696001 0.38490000 0.08790000 261 | 0.62568998 0.19158000 0.09918000 262 | 0.72549999 0.71184999 0.12715000 263 | 0.86965385 0.00089003 0.26021880 264 | 0.98485831 0.53525684 0.28419971 265 | 0.32024305 0.34349027 0.29994291 266 | 0.42294242 0.85220064 0.32570044 267 | 0.94466001 0.29256999 0.00000000 268 | 0.64916003 0.46002001 0.01303000 269 | 0.40053001 0.66846001 0.02812000 270 | 0.90309000 0.01169000 0.08416000 271 | 0.00918000 0.56448001 0.10290000 272 | 0.51166999 0.90785003 0.15886000 273 | 0.26289999 0.11626000 0.17392001 274 | 0.96789002 0.28365001 0.18714000 275 | 0.63130598 0.43451573 0.19228808 276 | 0.34095674 0.60538544 0.21154529 277 | 0.09691119 0.81153950 0.22649791 278 | 0.59284094 0.15209858 0.27654158 279 | 0.69990927 0.70254085 0.29529891 280 | 0.20903579 0.05255731 0.34219251 281 | 0.95584695 0.25624648 0.35620883 282 | 0.67026271 0.41189279 0.36787413 283 | Direct configuration= 12 284 | 0.18663999 0.86427999 0.05988000 285 | 0.28696001 0.38490000 0.08790000 286 | 0.62568998 0.19158000 0.09918000 287 | 0.72549999 0.71184999 0.12715000 288 | 0.86957485 0.00078973 0.26019547 289 | 0.98480576 0.53529030 0.28412918 290 | 0.32019700 0.34361652 0.29992464 291 | 0.42284644 0.85217137 0.32572350 292 | 0.94466001 0.29256999 0.00000000 293 | 0.64916003 0.46002001 0.01303000 294 | 0.40053001 0.66846001 0.02812000 295 | 0.90309000 0.01169000 0.08416000 296 | 0.00918000 0.56448001 0.10290000 297 | 0.51166999 0.90785003 0.15886000 298 | 0.26289999 0.11626000 0.17392001 299 | 0.96789002 0.28365001 0.18714000 300 | 0.63124328 0.43450025 0.19224111 301 | 0.34095052 0.60544466 0.21150796 302 | 0.09691945 0.81165313 0.22646921 303 | 0.59276707 0.15204144 0.27648919 304 | 0.69986109 0.70245358 0.29530960 305 | 0.20902054 0.05261713 0.34216387 306 | 0.95583253 0.25620567 0.35616541 307 | 0.67026177 0.41175686 0.36780684 308 | Direct configuration= 13 309 | 0.18663999 0.86427999 0.05988000 310 | 0.28696001 0.38490000 0.08790000 311 | 0.62568998 0.19158000 0.09918000 312 | 0.72549999 0.71184999 0.12715000 313 | 0.86941053 0.00047907 0.26012824 314 | 0.98463650 0.53522800 0.28393506 315 | 0.32002430 0.34395576 0.29986920 316 | 0.42244822 0.85212016 0.32574911 317 | 0.94466001 0.29256999 0.00000000 318 | 0.64916003 0.46002001 0.01303000 319 | 0.40053001 0.66846001 0.02812000 320 | 0.90309000 0.01169000 0.08416000 321 | 0.00918000 0.56448001 0.10290000 322 | 0.51166999 0.90785003 0.15886000 323 | 0.26289999 0.11626000 0.17392001 324 | 0.96789002 0.28365001 0.18714000 325 | 0.63109567 0.43445057 0.19211370 326 | 0.34092418 0.60556244 0.21141243 327 | 0.09685950 0.81187975 0.22639596 328 | 0.59260574 0.15190874 0.27641761 329 | 0.69974764 0.70226403 0.29533133 330 | 0.20901199 0.05272202 0.34217697 331 | 0.95590217 0.25617374 0.35607921 332 | 0.67015432 0.41144942 0.36765706 333 | Direct configuration= 14 334 | 0.18663999 0.86427999 0.05988000 335 | 0.28696001 0.38490000 0.08790000 336 | 0.62568998 0.19158000 0.09918000 337 | 0.72549999 0.71184999 0.12715000 338 | 0.86919215 0.00025922 0.26007050 339 | 0.98449767 0.53529438 0.28374596 340 | 0.31991198 0.34426865 0.29982351 341 | 0.42217458 0.85204239 0.32580091 342 | 0.94466001 0.29256999 0.00000000 343 | 0.64916003 0.46002001 0.01303000 344 | 0.40053001 0.66846001 0.02812000 345 | 0.90309000 0.01169000 0.08416000 346 | 0.00918000 0.56448001 0.10290000 347 | 0.51166999 0.90785003 0.15886000 348 | 0.26289999 0.11626000 0.17392001 349 | 0.96789002 0.28365001 0.18714000 350 | 0.63093127 0.43440548 0.19199262 351 | 0.34091246 0.60571733 0.21131565 352 | 0.09685296 0.81213130 0.22632180 353 | 0.59246607 0.15176298 0.27630409 354 | 0.69960599 0.70203507 0.29535962 355 | 0.20897572 0.05288236 0.34212004 356 | 0.95585894 0.25606420 0.35597564 357 | 0.67012110 0.41111750 0.36748802 358 | Direct configuration= 15 359 | 0.18663999 0.86427999 0.05988000 360 | 0.28696001 0.38490000 0.08790000 361 | 0.62568998 0.19158000 0.09918000 362 | 0.72549999 0.71184999 0.12715000 363 | 0.86900344 0.00008542 0.26002683 364 | 0.98436457 0.53532830 0.28358803 365 | 0.31980933 0.34454500 0.29977286 366 | 0.42192048 0.85196683 0.32583810 367 | 0.94466001 0.29256999 0.00000000 368 | 0.64916003 0.46002001 0.01303000 369 | 0.40053001 0.66846001 0.02812000 370 | 0.90309000 0.01169000 0.08416000 371 | 0.00918000 0.56448001 0.10290000 372 | 0.51166999 0.90785003 0.15886000 373 | 0.26289999 0.11626000 0.17392001 374 | 0.96789002 0.28365001 0.18714000 375 | 0.63076864 0.43436778 0.19189004 376 | 0.34090028 0.60587761 0.21122044 377 | 0.09682632 0.81231210 0.22626438 378 | 0.59238258 0.15162976 0.27621688 379 | 0.69945367 0.70182975 0.29538738 380 | 0.20893275 0.05303813 0.34208360 381 | 0.95581402 0.25595850 0.35588934 382 | 0.67006620 0.41083508 0.36733735 383 | -------------------------------------------------------------------------------- /lecture 3 - VASP/Notes on programming project/python/get-surface-energy/111/OSZICAR: -------------------------------------------------------------------------------- 1 | N E dE d eps ncg rms rms(c) 2 | DAV: 1 0.103979115677E+04 0.10398E+04 -0.68277E+04 2640 0.112E+03 3 | DAV: 2 -0.347869509056E+02 -0.10746E+04 -0.99171E+03 3120 0.235E+02 4 | DAV: 3 -0.107634954086E+03 -0.72848E+02 -0.69343E+02 3108 0.576E+01 5 | DAV: 4 -0.109634666140E+03 -0.19997E+01 -0.19888E+01 3216 0.947E+00 6 | DAV: 5 -0.109698700544E+03 -0.64034E-01 -0.64004E-01 3324 0.173E+00 7 | DAV: 6 -0.109702003084E+03 -0.33025E-02 -0.33023E-02 3564 0.360E-01 8 | DAV: 7 -0.109702085741E+03 -0.82657E-04 -0.82654E-04 3228 0.564E-02 0.181E+01 9 | RMM: 8 -0.109236931339E+03 0.46515E+00 -0.52554E-02 2652 0.599E-01 0.162E+01 10 | RMM: 9 -0.106513635945E+03 0.27233E+01 -0.38599E+00 2650 0.497E+00 0.319E+00 11 | RMM: 10 -0.106143237312E+03 0.37040E+00 -0.33656E-01 2652 0.110E+00 0.257E+00 12 | RMM: 11 -0.105804853614E+03 0.33838E+00 -0.45292E-01 2650 0.135E+00 0.197E+00 13 | RMM: 12 -0.105705260650E+03 0.99593E-01 -0.77284E-02 2650 0.472E-01 0.176E+00 14 | RMM: 13 -0.105658849184E+03 0.46411E-01 -0.31029E-02 2667 0.286E-01 0.162E+00 15 | RMM: 14 -0.105580338776E+03 0.78510E-01 -0.84423E-02 2660 0.760E-01 0.111E+00 16 | RMM: 15 -0.105544693237E+03 0.35646E-01 -0.10031E-01 2661 0.661E-01 0.115E+00 17 | RMM: 16 -0.105548610165E+03 -0.39169E-02 -0.16401E-02 2681 0.345E-01 0.901E-01 18 | RMM: 17 -0.105530970590E+03 0.17640E-01 -0.83872E-03 2657 0.238E-01 0.548E-01 19 | RMM: 18 -0.105535501623E+03 -0.45310E-02 -0.15868E-02 2647 0.221E-01 0.654E-01 20 | RMM: 19 -0.105524485748E+03 0.11016E-01 -0.17328E-02 2650 0.338E-01 0.492E-01 21 | RMM: 20 -0.105523316155E+03 0.11696E-02 -0.17903E-03 2650 0.817E-02 0.459E-01 22 | RMM: 21 -0.105538701755E+03 -0.15386E-01 -0.13398E-02 2649 0.217E-01 0.563E-01 23 | RMM: 22 -0.105539936810E+03 -0.12351E-02 -0.24131E-03 2649 0.107E-01 0.523E-01 24 | RMM: 23 -0.105533297479E+03 0.66393E-02 -0.29623E-03 2653 0.104E-01 0.370E-01 25 | RMM: 24 -0.105530259993E+03 0.30375E-02 -0.96206E-04 2650 0.537E-02 0.293E-01 26 | RMM: 25 -0.105531049571E+03 -0.78958E-03 -0.74069E-03 2646 0.140E-01 0.206E-01 27 | RMM: 26 -0.105539881285E+03 -0.88317E-02 -0.31272E-03 2644 0.892E-02 0.397E-01 28 | RMM: 27 -0.105536970879E+03 0.29104E-02 -0.32566E-04 2639 0.410E-02 0.301E-01 29 | RMM: 28 -0.105534845206E+03 0.21257E-02 -0.42613E-04 2636 0.384E-02 0.205E-01 30 | RMM: 29 -0.105534082586E+03 0.76262E-03 -0.32202E-04 2618 0.351E-02 0.135E-01 31 | RMM: 30 -0.105533627198E+03 0.45539E-03 -0.65616E-04 2640 0.454E-02 0.477E-02 32 | RMM: 31 -0.105533948766E+03 -0.32157E-03 -0.12954E-04 2592 0.244E-02 0.278E-02 33 | RMM: 32 -0.105534171026E+03 -0.22226E-03 -0.18593E-04 2639 0.263E-02 0.388E-02 34 | RMM: 33 -0.105534196205E+03 -0.25179E-04 -0.19408E-05 1665 0.981E-03 0.297E-02 35 | RMM: 34 -0.105534365145E+03 -0.16894E-03 -0.12523E-04 2614 0.226E-02 0.172E-02 36 | RMM: 35 -0.105534385468E+03 -0.20323E-04 -0.67118E-06 1627 0.588E-03 0.163E-02 37 | RMM: 36 -0.105534521452E+03 -0.13598E-03 -0.49881E-05 2128 0.123E-02 0.257E-02 38 | RMM: 37 -0.105534597844E+03 -0.76392E-04 -0.11587E-05 1627 0.583E-03 0.377E-02 39 | RMM: 38 -0.105534653126E+03 -0.55281E-04 -0.18191E-05 1655 0.799E-03 0.130E-02 40 | RMM: 39 -0.105534686076E+03 -0.32950E-04 -0.97506E-06 1636 0.553E-03 0.539E-03 41 | RMM: 40 -0.105534758209E+03 -0.72133E-04 -0.55956E-06 1612 0.470E-03 0.537E-03 42 | RMM: 41 -0.105534820548E+03 -0.62339E-04 -0.50409E-06 1597 0.449E-03 0.670E-03 43 | RMM: 42 -0.105534887605E+03 -0.67057E-04 -0.48982E-06 1565 0.516E-03 0.105E-02 44 | RMM: 43 -0.105534954129E+03 -0.66525E-04 -0.87567E-06 1588 0.542E-03 0.183E-02 45 | RMM: 44 -0.105534969594E+03 -0.15465E-04 -0.12203E-06 1101 0.246E-03 0.153E-02 46 | RMM: 45 -0.105535010476E+03 -0.40882E-04 -0.43464E-06 1565 0.327E-03 0.800E-03 47 | RMM: 46 -0.105535021975E+03 -0.11500E-04 -0.36450E-07 552 0.147E-03 0.849E-03 48 | RMM: 47 -0.105535033828E+03 -0.11853E-04 -0.32212E-06 1419 0.311E-03 0.216E-03 49 | RMM: 48 -0.105535037928E+03 -0.40994E-05 -0.24766E-07 559 0.178E-03 50 | 1 F= -.10553504E+03 E0= -.10553083E+03 d E =-.105535E+03 51 | N E dE d eps ncg rms rms(c) 52 | DAV: 1 -0.105576775394E+03 -0.41742E-01 -0.29244E+00 2904 0.395E+00 0.211E-01 53 | RMM: 2 -0.105580300166E+03 -0.35248E-02 -0.36917E-02 2660 0.602E-01 0.127E-01 54 | RMM: 3 -0.105580529137E+03 -0.22897E-03 -0.29844E-03 3658 0.131E-01 0.106E-01 55 | RMM: 4 -0.105580470539E+03 0.58598E-04 -0.45487E-05 2110 0.170E-02 0.776E-02 56 | RMM: 5 -0.105580424909E+03 0.45631E-04 -0.70411E-05 2532 0.188E-02 0.435E-02 57 | RMM: 6 -0.105580402740E+03 0.22169E-04 -0.27065E-05 1606 0.140E-02 0.182E-02 58 | RMM: 7 -0.105580400095E+03 0.26445E-05 -0.89565E-06 1455 0.786E-03 59 | 2 F= -.10558040E+03 E0= -.10557622E+03 d E =-.453622E-01 60 | N E dE d eps ncg rms rms(c) 61 | DAV: 1 -0.105447725508E+03 0.13268E+00 -0.29397E+02 2640 0.402E+01 0.222E+00 62 | RMM: 2 -0.105815809444E+03 -0.36808E+00 -0.38489E+00 2660 0.618E+00 0.130E+00 63 | RMM: 3 -0.105840718978E+03 -0.24910E-01 -0.32057E-01 3658 0.137E+00 0.109E+00 64 | RMM: 4 -0.105836033581E+03 0.46854E-02 -0.28408E-03 2675 0.128E-01 0.867E-01 65 | RMM: 5 -0.105828951246E+03 0.70823E-02 -0.10209E-02 2653 0.232E-01 0.380E-01 66 | RMM: 6 -0.105826941506E+03 0.20097E-02 -0.23705E-03 2656 0.120E-01 0.187E-01 67 | RMM: 7 -0.105826566149E+03 0.37536E-03 -0.92927E-04 2658 0.837E-02 0.130E-01 68 | RMM: 8 -0.105826349048E+03 0.21710E-03 -0.20786E-04 2649 0.341E-02 0.102E-01 69 | RMM: 9 -0.105826051234E+03 0.29781E-03 -0.73668E-04 2651 0.674E-02 0.598E-02 70 | RMM: 10 -0.105826012436E+03 0.38798E-04 -0.48672E-05 2210 0.151E-02 0.488E-02 71 | RMM: 11 -0.105825974310E+03 0.38126E-04 -0.12870E-04 2640 0.278E-02 0.270E-02 72 | RMM: 12 -0.105825964281E+03 0.10028E-04 -0.19654E-05 1642 0.921E-03 0.241E-02 73 | RMM: 13 -0.105826001759E+03 -0.37478E-04 -0.20934E-05 1666 0.108E-02 0.143E-02 74 | RMM: 14 -0.105826014640E+03 -0.12881E-04 -0.11056E-05 1542 0.787E-03 0.141E-02 75 | RMM: 15 -0.105826071757E+03 -0.57117E-04 -0.12826E-05 1625 0.920E-03 0.901E-03 76 | RMM: 16 -0.105826097912E+03 -0.26155E-04 -0.36115E-06 1551 0.397E-03 0.789E-03 77 | RMM: 17 -0.105826177798E+03 -0.79886E-04 -0.10666E-05 1649 0.547E-03 0.582E-03 78 | RMM: 18 -0.105826215410E+03 -0.37612E-04 -0.51480E-06 1608 0.353E-03 0.535E-03 79 | RMM: 19 -0.105826265209E+03 -0.49799E-04 -0.53298E-06 1554 0.360E-03 0.401E-03 80 | RMM: 20 -0.105826308797E+03 -0.43589E-04 -0.59391E-06 1630 0.388E-03 0.478E-03 81 | RMM: 21 -0.105826354109E+03 -0.45311E-04 -0.58584E-06 1561 0.393E-03 0.317E-03 82 | RMM: 22 -0.105826368112E+03 -0.14004E-04 -0.15548E-06 979 0.220E-03 0.279E-03 83 | RMM: 23 -0.105826393801E+03 -0.25689E-04 -0.24682E-06 1283 0.256E-03 0.244E-03 84 | RMM: 24 -0.105826433503E+03 -0.39702E-04 -0.59088E-06 1161 0.289E-03 0.168E-03 85 | RMM: 25 -0.105826443563E+03 -0.10060E-04 -0.10388E-06 728 0.197E-03 0.150E-03 86 | RMM: 26 -0.105826468712E+03 -0.25150E-04 -0.54324E-06 1385 0.291E-03 0.161E-03 87 | RMM: 27 -0.105826469106E+03 -0.39401E-06 -0.17838E-07 506 0.142E-03 88 | 3 F= -.10582647E+03 E0= -.10582239E+03 d E =-.246069E+00 89 | N E dE d eps ncg rms rms(c) 90 | DAV: 1 -0.105817276279E+03 0.91924E-02 -0.48283E+00 2808 0.516E+00 0.317E-01 91 | RMM: 2 -0.105823284615E+03 -0.60083E-02 -0.62545E-02 2660 0.790E-01 0.199E-01 92 | RMM: 3 -0.105823659987E+03 -0.37537E-03 -0.49425E-03 3652 0.170E-01 0.168E-01 93 | RMM: 4 -0.105823531259E+03 0.12873E-03 -0.96606E-05 2607 0.229E-02 0.119E-01 94 | RMM: 5 -0.105823418686E+03 0.11257E-03 -0.13614E-04 2645 0.261E-02 0.561E-02 95 | RMM: 6 -0.105823368478E+03 0.50208E-04 -0.48297E-05 2362 0.179E-02 0.239E-02 96 | RMM: 7 -0.105823360563E+03 0.79140E-05 -0.81086E-06 1470 0.766E-03 97 | 4 F= -.10582336E+03 E0= -.10581929E+03 d E =0.310854E-02 98 | N E dE d eps ncg rms rms(c) 99 | DAV: 1 -0.105798285127E+03 0.25083E-01 -0.59738E+01 2640 0.182E+01 0.855E-01 100 | RMM: 2 -0.105871652078E+03 -0.73367E-01 -0.76306E-01 2658 0.278E+00 0.517E-01 101 | RMM: 3 -0.105876923759E+03 -0.52717E-02 -0.63299E-02 3658 0.617E-01 0.465E-01 102 | RMM: 4 -0.105875814816E+03 0.11089E-02 -0.64744E-04 2670 0.627E-02 0.358E-01 103 | RMM: 5 -0.105874456645E+03 0.13582E-02 -0.21569E-03 2653 0.108E-01 0.165E-01 104 | RMM: 6 -0.105874058033E+03 0.39861E-03 -0.76785E-04 2657 0.703E-02 0.787E-02 105 | RMM: 7 -0.105874015936E+03 0.42097E-04 -0.14787E-04 2637 0.334E-02 0.606E-02 106 | RMM: 8 -0.105873993023E+03 0.22913E-04 -0.24105E-05 1636 0.128E-02 0.481E-02 107 | RMM: 9 -0.105873944310E+03 0.48713E-04 -0.95449E-05 2640 0.235E-02 0.230E-02 108 | RMM: 10 -0.105873931637E+03 0.12673E-04 -0.15557E-05 1590 0.896E-03 0.204E-02 109 | RMM: 11 -0.105873921864E+03 0.97728E-05 -0.24811E-05 1685 0.120E-02 110 | 5 F= -.10587392E+03 E0= -.10587001E+03 d E =-.505613E-01 111 | N E dE d eps ncg rms rms(c) 112 | DAV: 1 -0.105880506385E+03 -0.65747E-02 -0.13774E+00 2856 0.280E+00 0.170E-01 113 | RMM: 2 -0.105882301789E+03 -0.17954E-02 -0.18537E-02 2659 0.433E-01 0.920E-02 114 | RMM: 3 -0.105882405378E+03 -0.10359E-03 -0.13180E-03 3614 0.883E-02 0.803E-02 115 | RMM: 4 -0.105882389090E+03 0.16288E-04 -0.22886E-05 1696 0.765E-03 0.716E-02 116 | RMM: 5 -0.105882306515E+03 0.82574E-04 -0.95002E-05 2640 0.223E-02 0.255E-02 117 | RMM: 6 -0.105882296797E+03 0.97181E-05 -0.11706E-05 1476 0.845E-03 118 | 6 F= -.10588230E+03 E0= -.10587841E+03 d E =-.837493E-02 119 | N E dE d eps ncg rms rms(c) 120 | DAV: 1 -0.105885655739E+03 -0.33492E-02 -0.53674E-01 2832 0.174E+00 0.736E-02 121 | RMM: 2 -0.105886297271E+03 -0.64153E-03 -0.66399E-03 2660 0.262E-01 0.444E-02 122 | RMM: 3 -0.105886339344E+03 -0.42072E-04 -0.51040E-04 3649 0.555E-02 0.416E-02 123 | RMM: 4 -0.105886325309E+03 0.14035E-04 -0.53443E-06 1524 0.598E-03 0.333E-02 124 | RMM: 5 -0.105886305271E+03 0.20038E-04 -0.30526E-05 1675 0.135E-02 0.171E-02 125 | RMM: 6 -0.105886302459E+03 0.28119E-05 -0.17299E-05 1460 0.113E-02 126 | 7 F= -.10588630E+03 E0= -.10588243E+03 d E =-.400566E-02 127 | N E dE d eps ncg rms rms(c) 128 | DAV: 1 -0.105884741645E+03 0.15636E-02 -0.14749E+01 2640 0.909E+00 0.371E-01 129 | RMM: 2 -0.105902414442E+03 -0.17673E-01 -0.18209E-01 2658 0.137E+00 0.223E-01 130 | RMM: 3 -0.105903681621E+03 -0.12672E-02 -0.14494E-02 3658 0.297E-01 0.211E-01 131 | RMM: 4 -0.105903413848E+03 0.26777E-03 -0.12910E-04 2665 0.279E-02 0.166E-01 132 | RMM: 5 -0.105903018357E+03 0.39549E-03 -0.66832E-04 2653 0.609E-02 0.728E-02 133 | RMM: 6 -0.105902936098E+03 0.82259E-04 -0.21919E-04 2649 0.369E-02 0.428E-02 134 | RMM: 7 -0.105902927410E+03 0.86885E-05 -0.35800E-05 1833 0.169E-02 135 | 8 F= -.10590293E+03 E0= -.10589917E+03 d E =-.166250E-01 136 | N E dE d eps ncg rms rms(c) 137 | DAV: 1 -0.105903566312E+03 -0.63021E-03 -0.45258E+00 2640 0.504E+00 0.207E-01 138 | RMM: 2 -0.105908953178E+03 -0.53869E-02 -0.55528E-02 2657 0.758E-01 0.127E-01 139 | RMM: 3 -0.105909332855E+03 -0.37968E-03 -0.44024E-03 3658 0.164E-01 0.117E-01 140 | RMM: 4 -0.105909224188E+03 0.10867E-03 -0.49090E-05 2172 0.176E-02 0.894E-02 141 | RMM: 5 -0.105909094077E+03 0.13011E-03 -0.21403E-04 2643 0.342E-02 0.444E-02 142 | RMM: 6 -0.105909061471E+03 0.32606E-04 -0.76852E-05 2635 0.224E-02 0.262E-02 143 | RMM: 7 -0.105909056424E+03 0.50468E-05 -0.16477E-05 1494 0.111E-02 144 | 9 F= -.10590906E+03 E0= -.10590537E+03 d E =-.612901E-02 145 | N E dE d eps ncg rms rms(c) 146 | DAV: 1 -0.105910599477E+03 -0.15380E-02 -0.29190E-01 2880 0.129E+00 0.597E-02 147 | RMM: 2 -0.105910954545E+03 -0.35507E-03 -0.36450E-03 2660 0.194E-01 0.335E-02 148 | RMM: 3 -0.105910978720E+03 -0.24175E-04 -0.27623E-04 3574 0.407E-02 0.299E-02 149 | RMM: 4 -0.105910973977E+03 0.47436E-05 -0.27970E-06 1440 0.414E-03 0.251E-02 150 | RMM: 5 -0.105910965658E+03 0.83186E-05 -0.21126E-05 1579 0.114E-02 151 | 10 F= -.10591097E+03 E0= -.10590728E+03 d E =-.190923E-02 152 | N E dE d eps ncg rms rms(c) 153 | DAV: 1 -0.105897412791E+03 0.13561E-01 -0.17734E+01 2640 0.100E+01 0.400E-01 154 | RMM: 2 -0.105918834350E+03 -0.21422E-01 -0.21939E-01 2656 0.151E+00 0.238E-01 155 | RMM: 3 -0.105920378373E+03 -0.15440E-02 -0.17227E-02 3658 0.324E-01 0.230E-01 156 | RMM: 4 -0.105920078357E+03 0.30002E-03 -0.13315E-04 2666 0.281E-02 0.189E-01 157 | RMM: 5 -0.105919493139E+03 0.58522E-03 -0.11166E-03 2644 0.799E-02 0.743E-02 158 | RMM: 6 -0.105919414517E+03 0.78622E-04 -0.23706E-04 2644 0.380E-02 0.486E-02 159 | RMM: 7 -0.105919402349E+03 0.12168E-04 -0.54386E-05 2458 0.195E-02 0.383E-02 160 | RMM: 8 -0.105919392610E+03 0.97392E-05 -0.14315E-05 1548 0.911E-03 161 | 11 F= -.10591939E+03 E0= -.10591582E+03 d E =-.842695E-02 162 | N E dE d eps ncg rms rms(c) 163 | DAV: 1 -0.105919658572E+03 -0.25622E-03 -0.50099E-02 2904 0.534E-01 0.246E-02 164 | RMM: 2 -0.105919720152E+03 -0.61580E-04 -0.64171E-04 2660 0.818E-02 0.204E-02 165 | RMM: 3 -0.105919723101E+03 -0.29492E-05 -0.38185E-05 1709 0.174E-02 0.195E-02 166 | RMM: 4 -0.105919723601E+03 -0.49986E-06 -0.11040E-05 1454 0.967E-03 0.125E-02 167 | RMM: 5 -0.105919725331E+03 -0.17303E-05 -0.34425E-06 1445 0.490E-03 168 | 12 F= -.10591973E+03 E0= -.10591616E+03 d E =-.332721E-03 169 | N E dE d eps ncg rms rms(c) 170 | DAV: 1 -0.105920288418E+03 -0.56482E-03 -0.23419E-01 2664 0.116E+00 0.529E-02 171 | RMM: 2 -0.105920585394E+03 -0.29698E-03 -0.30357E-03 2657 0.177E-01 0.289E-02 172 | RMM: 3 -0.105920606425E+03 -0.21031E-04 -0.22743E-04 3370 0.374E-02 0.261E-02 173 | RMM: 4 -0.105920604139E+03 0.22860E-05 -0.43603E-06 1455 0.540E-03 0.216E-02 174 | RMM: 5 -0.105920602858E+03 0.12813E-05 -0.12715E-05 1479 0.914E-03 175 | 13 F= -.10592060E+03 E0= -.10591704E+03 d E =-.877527E-03 176 | N E dE d eps ncg rms rms(c) 177 | DAV: 1 -0.105920866274E+03 -0.26213E-03 -0.30159E-01 2688 0.131E+00 0.525E-02 178 | RMM: 2 -0.105921233108E+03 -0.36683E-03 -0.37515E-03 2657 0.197E-01 0.307E-02 179 | RMM: 3 -0.105921259832E+03 -0.26723E-04 -0.29001E-04 3611 0.421E-02 0.293E-02 180 | RMM: 4 -0.105921255804E+03 0.40283E-05 -0.26051E-06 1452 0.428E-03 0.241E-02 181 | RMM: 5 -0.105921251843E+03 0.39604E-05 -0.21448E-05 1518 0.119E-02 182 | 14 F= -.10592125E+03 E0= -.10591770E+03 d E =-.648985E-03 183 | N E dE d eps ncg rms rms(c) 184 | DAV: 1 -0.105921429580E+03 -0.17378E-03 -0.22652E-01 2760 0.114E+00 0.468E-02 185 | RMM: 2 -0.105921704048E+03 -0.27447E-03 -0.28085E-03 2657 0.171E-01 0.270E-02 186 | RMM: 3 -0.105921723639E+03 -0.19591E-04 -0.21111E-04 3289 0.363E-02 0.245E-02 187 | RMM: 4 -0.105921720968E+03 0.26714E-05 -0.52105E-06 1452 0.620E-03 0.190E-02 188 | RMM: 5 -0.105921720055E+03 0.91257E-06 -0.10853E-05 1475 0.850E-03 189 | 15 F= -.10592172E+03 E0= -.10591818E+03 d E =-.468212E-03 190 | 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