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标题: CALYPSO程序无法正常运行提问 [打印本页]

作者
Author: shisanshidi 时间: 2024-5-31 22:01
标题: CALYPSO程序无法正常运行提问
各位老师，为什么我使用官方手册中的例子和参数，也无法正常运行。主要问题是没办法生成初始POSCAR
这是我的程序问题：
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
calypso.x       00000000015ECD80  Unknown             Unknown  Unknown
calypso.x       000000000042337D  bondcharmatrix_mp       55  BondCharMatrix.F90
calypso.x       0000000000684E96  clustructgenerato       102  CluStructGenerator.F90
calypso.x       0000000000912E9D  MAIN__                   92  Main.F90
calypso.x       0000000000402ABD  Unknown             Unknown  Unknown
calypso.x       00000000015EF0A0  Unknown             Unknown  Unknown
calypso.x       000000000040299E  Unknown             Unknown  Unknown

下面是我设置的INCAR_1 和input.dat
SystemName = Ti
NumberOfSpecies = 1
NameOfAtoms = Ti
NumberOfAtoms =  4
NumberOfFormula = 1 1
@DistanceOfIon
2.6
@End
Ialgo = 2
PsoRatio = 0.8
PopSize = 30
ICode= 1
NumberOfLbest=4
NumberOfLocalOptim= 1
Command = sh submit.sh
MaxStep = 20
LMC= T
Cluster = T
Vacancy = 12 12 12

INACAR_1
SYSTEM = Ti
PREC = Accurate
ENCUT = 300
EDIFF = 1e-4
EDIFFG = -0.01
IBRION = 2
ISIF = 2
NSW = 1000
ISMEAR = 0
SIGMA  =  0.05
POTIM = 0.1
LCHARG = FALSE
LWAVE = FALSE
ISPIN = 2
ISYM = 0
PSTRESS = 0.001

作者
Author: Keke_Adhere 时间: 2024-7-14 15:08
你在calypso.x所在界面运行chomd 777 calypso.x 就可以了，届时再提交任务试试。

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