博文
- Fatal error in PMPI_Allgatherv: Internal MPI error!
- A new version of VASP, denoted vasp.5.3.5 31Mar14 was released in the beginning of April. Swedish HPC users can find 5.3.5 installed on NSC’s Triolith and Matter clusters, and at PDC’s Lindgren. So what is new? The release notes on the VASP community page mentions a few new functionals (MSx fa ...
- HSE+GW+BSE几类计算的关键词小结
- GW NOMEGA= integer ！ spcifies the number of frequency grid points NOMEGA= integer ！ spcifies the number of frequency points along real axis default： NOMEGA= 50 NOMEGA= NOMEGA for GW。 NOMEGA的取值一般为50-100之间，且必须为CPU核心数数整数倍， 同时NBANDS也必须为CPU核心数整数 ...
