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标题: 结构是Mn掺杂的CsPbBr3体系，开了自旋，给Mn加了4eV的U值，使用VASP计算AIMD报错 [打印本页]

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Author: 国际宝贝 时间: 2025-10-21 09:12
标题: 结构是Mn掺杂的CsPbBr3体系，开了自旋，给Mn加了4eV的U值，使用VASP计算AIMD报错
[backcolor=rgba(0, 0, 0, 0.04)][color=rgba(0, 0, 0, 0.85)]我的结构是Mn掺杂的CsPbBr3体系，开了自旋，给Mn加了4eV的U值，使用VASP计算6ps的AIMD， [color=rgba(0, 0, 0, 0.85)]下面的是我的INCAR
[backcolor=rgba(0, 0, 0, 0.04)][color=rgba(0, 0, 0, 0.85)]IBRION = 0ALGO = VeryFastSMASS = -3NBLOCK = 1TEBEG = 300TEEND = 300ISIF = 2LREAL = AISMEAR = 0ISYM = 0PREC = LowNSW = 6000POTIM = 1.0EDIFFG = -0.00001SIGMA = 0.05ISMEAR = 0LREAL = AutoIVDW = 12IWAVPR=11ISPIN = 2LDAU = .TRUE.LDAUTYPE = 2LDAUL = -1 -1 2 -1 LDAUU = 0.0 0.0 4.0 0.0 LDAUJ = 0.0 0.0 0.0 0.0 LDAUPRINT = 2LMAXMIX = 4ADDGRID= .TRUE#NPAR #KPAR#NCORE = 4 [color=rgba(0, 0, 0, 0.85)]我的log报错是这样的，尝试了各种方法一直没解决 2130 T= 354. E= -.13298061E+03 F= -.13476287E+03 E0= -.13476287E+03 EK= 0.17823E+01 SP= 0.00E+00 SK= 0.00E+00 mag= 5.000 bond charge predicted N E dE d eps ncg rms rms(c)RMM: 1 -0.126531541189E+03 -0.12454E-01 -0.77888E-01 1056 0.112E+00 0.237E-01RMM: 2 -0.126530838775E+03 0.70241E-03 -0.15616E-02 1059 0.168E-01 0.104E-01RMM: 3 -0.126534721010E+03 -0.38822E-02 -0.36334E-02 1106 0.117E-01 0.257E-01RMM: 4 -0.126530803730E+03 0.39173E-02 -0.31491E-02 1027 0.911E-02 0.522E-02RMM: 5 -0.126530919773E+03 -0.11604E-03 -0.33613E-04 1008 0.170E-02 0.387E-02RMM: 6 -0.126530909861E+03 0.99119E-05 -0.12951E-04 1046 0.123E-02 2131 T= 356. E= -.13298071E+03 F= -.13477474E+03 E0= -.13477474E+03 EK= 0.17940E+01 SP= 0.00E+00 SK= 0.00E+00 mag= 5.000 bond charge predicted N E dE d eps ncg rms rms(c)RMM: 1 -0.126616035216E+03 -0.85115E-01 -0.14757E+00 1056 0.127E+00 0.996E-01{ 0, 0}: On entry to PZSTEIN parameter number 4 had an illegal value { 1, 0}: On entry to PZSTEIN parameter number 4 had an illegal value { 2, 0}: On entry to PZSTEIN parameter number 4 had an illegal value { 4, 0}: On entry to

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