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dengban

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 8
帖子: 5
在线: 42分钟
虫号: 2017405
注册: 2012-09-20
专业: 机械动力学

[求助] 菜鸟急求，判断VASP是否已经计算结束

用VASP计算应力，不知道为什么在OUTCAR里出现了多次“ reached required accuracy - stopping structural energy minimisation”，这样正常么？还有在OSZICAR里为什么只有一个离子步啊，我设置的EDIFFG=default（EDIFF×10），也就是说以两离子步能量差为判据判断收敛啊。一个离子步怎么判断的出来啊
这种情况到底算不算计算完成了呀,我看别人的OSZICAR最后一行好像都会提示“reached required accuracy”的
求高手～
INCAR：
LREAL=.FALSE.
LWAVE= .False.
#ICHARG= 11
ISMEAR = 1
SIGMA= 0.2
#EDIFFG= -0.0001
POTIM = 0.05
#SYMPREC = 1e-3
ISIF=2
IBRION= 2
NSW=20
#NFREE = 2
#ISPIN= 2
#NPAR    = 8
#IALGO = 48
#LPLANE  = .True.
LCHARG=.TRUE.
ENCUT= 600 eV
PREC=HIGH
grep 'reached' OUTCAR:
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
------------------------ aborting loop because EDIFF is reached ----------------------------------------
reached required accuracy - stopping structural energy minimisation
OSZICAR:
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.146960014218E+03 0.14696E+03 -0.60121E+03 780 0.107E+03
DAV: 2 -0.395589104059E+01 -0.15092E+03 -0.14257E+03  1393 0.178E+02
DAV: 3 -0.229532452180E+02 -0.18997E+02 -0.18836E+02  1015 0.830E+01
DAV: 4 -0.233993104206E+02 -0.44607E+00 -0.44188E+00  1049 0.156E+01
DAV: 5 -0.234127203622E+02 -0.13410E-01 -0.13388E-01 986 0.266E+00 0.241E+01
DAV: 6 -0.222253427034E+02 0.11874E+01 -0.55098E+00 936 0.201E+01 0.875E+00
DAV: 7 -0.220454482390E+02 0.17989E+00 -0.30426E+00 936 0.172E+01 0.708E+00
DAV: 8 -0.217970488728E+02 0.24840E+00 -0.38976E-01 925 0.647E+00 0.151E+00
DAV: 9 -0.217969189812E+02 0.12989E-03 -0.71349E-02 870 0.209E+00 0.581E-01
DAV:  10 -0.217929921273E+02 0.39269E-02 -0.10763E-02 930 0.107E+00 0.139E-01
DAV:  11 -0.217924641875E+02 0.52794E-03 -0.10912E-03 895 0.326E-01 0.101E-01
DAV:  12 -0.217923696827E+02 0.94505E-04 -0.17703E-04 644 0.114E-01
1 F= -.21792370E+02 E0= -.21793217E+02  d E =-.217924E+02
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