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注册: 2015-04-03

[求助] 磷单质的DOS计算方法已有1人参与

各位大神，请指教一下磷单质的DOS计算方法。
我采用的是超软贗势的方法，我的INCAR设置为：
SYSTEM=P             ! Name of the system
ISTART=1                ! startjo: 0-new 1-const 2-samecut
ISPIN=2                   ! spin polarized calculation (2-yes 1-no)
ICHARG=11                !charge:1-file 2-atom 10-const
GGA=91
EDIFF=10E-6             ! stopping criterion for electr updt
EDIFFG=10E-10             ! stopping criterion for + energy - forces
ENCUT=400                ! max cut off introduced based on previous calc.
#NSW=600                   ! number of steps for ionic update
#IBRION=2                ! ionic relaxation:0-MD 1-quasi new 2-CG
#ISIF=2                   ! switch to control if calculate stress tensor etc. and what to relax?
ISMEAR=-5                ! for semiconductor, and using 1 or 2 k points, otherwise <0,=1 for metals
SIGMA=0.2                ! broadening in eV -4 tet -1 fermi 0-gaus
VOSKOWN=1                ! use voski, Wilk , Nusair interpolation! create WAVECAR, CHGCAR,LOCPOT
RWIGS  = 1.233

但是系统一直报错，out报错如下：
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
charge-density read from file: B2
magnetization density of overlapping atoms calculated
internal ERROR RSPHER:running out of buffer          0          0
         8          1          0
nonlr.F:Out of buffer RSPHER
internal ERROR RSPHER:running out of buffer          0          0
         8          1          0
nonlr.F:Out of buffer RSPHER
internal ERROR RSPHER:running out of buffer          0          0
         8          1          0
.......
求各位大神指点迷津，在此感激涕零。

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