23 Sep 2024 —

... VASP/runs/Au/LDA/perfect.21x21x21 directory.

This directory contains the following files. INCAR PREC = High ISTART = 0 ICHARG = 2 ISMEAR = 1 SIGMA = 0.1 ....

Explanation of " Charge density could not be read from file CHGCAR for ICHARG>10 " error message. Problems running VASP: crashes, internal errors, "wrong" ....

You made a typo in the parameter name (e.g. ICHARGE instead of ICHARG) You have multiple instances of the same parameter. This can easily ....

vasp.incar¶. Implementation level¶.

Type, Status. CML extraction template ... ICHARG = 2 ISPIN = 1 GGA = PE # ==> Electronic Relaxation <== # ENCUT = 500 ....

结构优化是VASP计算中最常用的计算功能，用于寻找结构的稳定状态 ... ICHARG = 2. # (=1 表示从计算完成的CHGCAR中提取结果计算； ISTART=0时 ....