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liuchenhan新虫 (小有名气)
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[求助]
vasp 范德华模拟报错
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本人最近想做两块Au板之间的晶格优化，左侧Au与右侧Au含有范德华修正 INCAR如下 ISTART=0 ICHARG=2 PREC=Normal LREAL=Auto ENCUT=300 IBRION=2 ISIF=4 NSW=500 POTIM=0.5 NELM = 80 NELMIN = 4 EDIFF=0.1E-4 EDIFFG=-0.1E-3 GGA = MK PARAM1 = 0.1234 PARAM2 = 1.0000 LUSE_VDW = .TRUE. AGGAC = 0.0000 AMIN=0.01 NGX=24 NGY=24 NGZ=374 LCHARG=.T. LWAVE=.T. ISMEAR=0 sigma=0.1 ALGO=Fast 然后总是报错，不知道什么原因 ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 2 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 DESATURATE: out of range -5.551115123125783E-017 希望各位大神看看，给点修改意见，非常感谢。 |
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yu1425404417
铁杆木虫 (正式写手)
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12楼2017-12-17 15:38:56
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请教一个问题：我在做结构优化时输入INCAR LREAL = Auto ALGO = F ! IALGO = 48 NELMDL= 8 ENCUT = 400 eV PREC = A ISMEAR = 0 SIGMA = 0.1 LWAVE = F LCHARG = F ! LORBIT = 12 ISPIN = 2 NELM = 100 ISIF = 2 NELMIN = 8 EDIFF = 1E-5 EDIFFG = -0.01 NSW = 500 IBRION = 2 #vdW-DF optB86b LUSE_VDW = .TRUE. AGGAC = 0.0000 GGA = MK PARAM1 = 0.1234 PARAM2 = 1.0000 输出结果“ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) table not legible, calculating kernel”。请问这是为什么呢？ |
2楼2015-07-02 13:33:06
liuchenhan
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3楼2015-07-03 08:42:42
4楼2015-07-03 11:40:32
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