官方给的做法, 见: http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.6633.0 , admin 给的回复,具体如下: band structures using hybrid functionals have to be calculated thefollowing way: -) First perform a selfconsistent Hartree-Fock/HSE calculationusing a con ...
BRMIX: very serious problems the old and the new charge density differ 解决方案汇总(google,baidu的前10个搜索结果): 1,ISYM=0; Set ISYM = 0 explicitly in the INCAR file. (I had ADDGRID added as well). Helped me with VASP 4.6 and VASP 5.2.2 2, 1) 增 ...
1,如果使用gcc-4.1编译的openmpi, 后面abinit在make时会出现编译问题: error: bad value (native) for -mtune= switch 所以重新安装gcc-4.5.0. 2 安装gcc-4.5.0之前要安装三个程序包,分别为:gmp-4.3.2,mpfr-2.4.2,mpc-0.8.1。按顺序安装到自己目录中, $../configure - ...