libc-2.17.so 00007FDC846233D5 __libc_start_main Unknown Unknown vaspkit 000000000040...
OPEN(UNIT=99,FILE='PROCAR_OPT',STATUS='UNKNOWN') CALLWRITE_PROCAR(99,W_INTER,WDES_INTER,IO%LORBIT,LPAR,LMDIMP,PAR_INTER,PHAS_INTER,T_INFO,KPOINTS%EMIN,KPOINTS%EMAX) CLOSE(99) ENDIF ENDIF #endif 并在此处新增以下代码 ! Added support to VASPKIT OPEN(UNIT=99,FILE='EIGENVAL_OPT',STATUS=...
high-throughput computational analysis and discovery of materials has become an emerging research field because it promises to avoid time-consuming try and error experiments and explore the hidden potential behind thousands of potentially unknown materials within short timeframes that the real experiments mi...