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[求助]
菜鸟急求，判断VASP是否已经计算结束
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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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10楼2022-06-19 16:22:20
2楼2012-11-03 07:28:20
3楼2012-11-03 08:59:12
4楼2012-11-03 09:30:55
