计算化学公社

标题: 施加应变计算报错求助 [打印本页]

作者
Author: mylifecg 时间: 2017-3-17 17:30
标题: 施加应变计算报错求助
二维结构双轴应变下，1.4%双轴应变计算没问题，1.5%双轴应变计算就报错如下：INCAR,POTCAR,KPOINTS文件都与1.4%应变下的文件一致。求高手指点迷津

----------------------------------------------------------------------------------------------------------------------
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image             PC             Routine          Line       Source
vasp_std          00000000004DE700  Unknown             Unknown  Unknown
vasp_std          0000000001158DD0  Unknown             Unknown  Unknown
vasp_std          00000000004250AC  Unknown             Unknown  Unknown
libc.so.6       00002B61B4E0ACDD  Unknown             Unknown  Unknown
vasp_std          0000000000424FA9  Unknown             Unknown  Unknown
yhrun: error: cn85: tasks 0-23: Exited with exit code 174
----------------------------------------------------------------------------------------------------------------------
贴出计算INCAR:

ENCUT = 650
EDIFF = 1E-6
EDIFFG = -0.001
PREC = Accurate

ISIF = 2
IBRION = 2
NSW =60

ISMEAR =0
SIGMA = 0.05

#No writing charge density and wavefunction
LCHARG = FALSE
LWAVE = FALSE

NPAR = 4
ISYM = 0

作者
Author: jiewei 时间: 2017-4-6 19:00
mesh 我建议你写一下，写成输出文件中建议的值。我估计是这个原因。
另外你的精度太高了，NSW =60可以试着写大一点~

欢迎光临计算化学公社 (http://bbs.keinsci.com/)