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orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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The Coulomb energy is zero #47

Closed Hcx99 closed 2 years ago

Hcx99 commented 2 years ago

Hello! llzoyb_out/llzo_il00000000_w4.cif 0.000 eV llzoyb_out/llzo_il00000001_w4.cif 0.000 eV llzoyb_out/llzo_il00000002_w4.cif 0.000 eV llzoyb_out/llzo_il00000003_w4.cif 0.000 eV llzoyb_out/llzo_il00000004_w4.cif 0.000 eV

Here is the log file

Minimal distance between atoms of two distinct groups: 0.652594 A.

The total number of combinations is 52097760(~5.2e+07)

4 symmetry operation found for supercell. Symmetries operation assigned to groups. Start Coulomb matrix (106x106) calculation. Coulomb matrix calculation finished. Output files was deleted successfully Finished 68.2%. Stored 9413720 configurations. Left 14442880
Total enumeration time: 0:00:1.46505 Combinations after merge: 13024440

CIF _chemical_name_common 'Heptalithium trilanthanum dizirconium ' _cell_length_a 11.261361 _cell_length_b 11.261361 _cell_length_c 11.261361 _cell_angle_alpha 109.471222 _cell_angle_beta 109.471222 _cell_angle_gamma 109.471222 _cell_volume 1099.387373 _space_group_name_H-M_alt 'P 1' _space_group_IT_number 1

loop_ _space_group_symop_operation_xyz 'x, y, z'

loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Li1 0.5640 0.625000 0.375000 0.250000 Uiso 0.026000 Li Li1 0.5640 0.375000 0.625000 0.750000 Uiso 0.026000 Li Li1 0.5640 0.875000 0.125000 0.750000 Uiso 0.026000 Li Li1 0.5640 0.125000 0.875000 0.250000 Uiso 0.026000 Li Li1 0.5640 0.250000 0.625000 0.375000 Uiso 0.026000 Li Li1 0.5640 0.750000 0.375000 0.625000 Uiso 0.026000 Li Li1 0.5640 0.750000 0.875000 0.125000 Uiso 0.026000 Li Li1 0.5640 0.250000 0.125000 0.875000 Uiso 0.026

orex commented 2 years ago

You should specify charges to get Coulomb energy. Please check the docs. https://orex.github.io/supercell/docs/

Hcx99 commented 2 years ago

I used your method and coulomb energy is available! But the log output ended at 73.2%.
4 symmetry operation found for supercell. Symmetries operation assigned to groups. Start Coulomb matrix (106x106) calculation. Coulomb matrix calculation finished. Output files was deleted successfully Finished 73.2%. Stored 9861730 configurations. Left 12650840
Total enumeration time: 0:00:1.36075 Combinations after merge: 13024440

orex commented 2 years ago

The program was finished successfully.