标题: vasp编译和计算问题 [打印本页] 作者Author: nunup5 时间: 2016-5-13 10:56 标题: vasp编译和计算问题 基本情况：本人是vasp小白，单机多核vasp5.3，因为之前没有接触过vasp安装，为了节省时间，安装工作是由服务器供应商的工程师代劳，据说是编译成功。
问题：在vasp安装目录里没有发现并行版 vaspmpi文件，无法并行计算。
每次提交串行作业时必出现以下错误：
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 groups
using from now: INCAR
vasp.5.3.5 31Mar14 (build Jan 13 2016 16:58:59) complex
POSCAR found type information on POSCAR C
POSCAR found : 1 types and 48 ions
scaLAPACK will be used
WARNING: type information on POSCAR and POTCAR are incompatible
POTCAR overwrites the type information in POSCAR
typ 1 type information: C O
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| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection operators |
| So try LREAL= Auto in the INCAR file. |
| Mind: If you want to do a very accurate calculations keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
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LDA part: xc-table for Pade appr. of Perdew
VERY BAD NEWS! internal error in subroutine SGRGEN:
Too many elements 49
