ultranonlocal_semiconductors:使用标准电子结构代码的半导体超局域性的实用计算
需积分: 5 168 浏览量
2021-03-31
03:02:19
上传
评论
收藏 18.93MB ZIP 举报
ultranonlocal_semiconductors:使用标准电子结构代码的半导体超局域性的实用计算 （299个子文件） 
CHG 4.31MB CHG 1.28MB CHGCAR 6.48MB CHGCAR 1.92MB CONTCAR 512B CONTCAR 512B r2_scan_si_equilibrium_density.csv 26.79MB C_r2scan_density.csv 7.93MB r2_scan_si_equilibrium_density_dft.csv 2.01MB C_r2scan_density_dft.csv 576KB alpha_omega_sph_avg_MCP07.csv 63KB alpha_omega_MCP07_ev.csv 62KB alpha_omega_DLDA_ev.csv 62KB alpha_omega_MCP07_k0_ev.csv 62KB alpha_omega_QV.csv 32KB alpha_omega_DLDA_bigrange.csv 31KB alpha_omega_MCP07_k0_bigrange.csv 31KB alpha_omega_MCP07_bigrange.csv 31KB alpha_omega_MCP07_k0.csv 31KB alpha_omega_MCP07.csv 31KB alpha_omega_DLDA.csv 31KB alpha_omega_MCP07_k0.csv 31KB alpha_omega_DLDA.csv 31KB alpha_omega_MCP07.csv 31KB Na.csv 6KB Al.csv 6KB gauss_legendre_20_pts.csv 785B gauss_legendre_20_pts.csv 785B e_v_curve.csv 690B e_v_curve.csv 688B gauss_kronrod_11_pts.csv 662B gauss_kronrod_11_pts.csv 662B correlation-energy.csv 639B sjeos_fit.csv 212B sjeos_fit.csv 211B Na.dat 6KB Al.dat 5KB correlation-energy.dat 374B DOSCAR 81KB DOSCAR 81KB .DS_Store 8KB EIGENVAL 492KB EIGENVAL 163KB .gitignore 94B IBZKPT 502KB IBZKPT 155KB INCAR 403B INCAR 402B INCAR 401B INCAR 399B readme.md 730B OSZICAR 1KB OSZICAR 1KB OUTCAR 984KB OUTCAR 366KB PCDAT 234B PCDAT 234B
g_mesh_convergence.pdf 23KB Si_alpha_omega.pdf 21KB Si_alpha_omega_bigrange.pdf 21KB Al_alpha_omega.pdf 21KB Na_alpha_omega.pdf 20KB C_alpha_omega.pdf 19KB ueg_epsilon_c.pdf 19KB
SJEOS fit.png 282KB SJEOS fit.png 262KB POSCAR 125B POSCAR 124B POSCAR 110B PROCAR 4.33MB PROCAR 1.44MB integrators.py 32KB mcp07.py 15KB alpha_sum.py 12KB qian_vignale_fxc.py 6KB convert.py 6KB gauss_quad.py 4KB discrete_ft_n.py 2KB interpolators.py 2KB constants.py 305B REPORT 0B REPORT 0B autofit.sh 872B autofit.sh 872B autofit.sh 858B autofit.sh 856B get_chg_dens.sh 471B get_chg_dens.sh 458B get_chg_dens.sh 458B get_chg_dens.sh 458B
out_3.303.txt 1.17MB out_3.353.txt 1.1MB out_3.403.txt 1.03MB out_3.453.txt 1.03MB out_3.503.txt 984KB out_3.56249211654336708468.txt 984KB out_3.52249954714291786255.txt 984KB out_3.57249211654336708468.txt 984KB out_3.55749211654336708468.txt 984KB out_3.54249211654336708468.txt 984KB共 299 条
- 1
- 2
- 3
评论0