DFT的matlab源代码-charged-defects-framework:python和bash脚本，用于设置和后期处理带...
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2021-05-26
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charged-defects-framework-master.zip （41个子文件） 
charged-defects-framework-master old_scripts 
get_alignment_correction_bulk.py 2KB apply_correction_loop.sh 1008B setup_defects.sh 1019B restart_SCAN.sh 1KB restart_soc.sh 1KB LICENSE 1KB README.md 4KB jupyter_tutorials tutorial_2D_pristine.ipynb 115KB tutorial_2D_defects.ipynb 90KB tutorial_images 
eqn_dielectric_b.png 18KB alignment_8.png 23KB kpath.png 137KB dielectric.png 14KB phase_diagram.png 178KB eqn_dielectric_a.png 28KB eqn_Eform.png 11KB tests test_gen_defect_supercells.py 8KB test_gen_unitcell_2d.py 7KB .gitignore 60B qdef2d logging.py 765B osutils.py 629B slabutils.py 8KB __init__.py 487B io database database_entry.py 11KB __init__.py 402B vasp parse_energies.py 7KB kpoints.py 7KB __init__.py 281B incar.py 10KB submit.py 4KB defects calc_Eform_corr.py 1KB gen_defect_supercell.py 3KB __init__.py 280B calc_Eform_uncorr.py 7KB corrections SPHInX_input_file.py 3KB parse_corrections.py 3KB __init__.py 399B alignment_correction_2d.py 7KB apply_corrections_2d.py 6KB core.py 12KB setup_defect_calcs.py 5KB资源评论
