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mazuju028

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专业: 凝聚态物性 II ：电子结构

[求助] 静态计算出错，求解

计算体系：H104C32N24S40Ni4Sb24
考虑：Ni原子考虑自旋，使用+U；

CODE:

INCAR:

SYSTEM = [Ni(dien)2]Sb6S10-scf

ISTART = 0

ICHARG = 2        #charge: 1-file 2-atom 10-const

ISMEAR = 0; SIGMA = 0.10  #broadening in eV -5-tet -1-fermi 0-gaus，大原包

PREC = Accura     #medium, high low

LREAL = Auto      #real-space projection

ISYM = 0#Define converage

EDIFF = 0.1E-04 #stopping-criterion default:1E-04

NELM = 300;   NELMIN= 2; NELMDL= -4     # of ELM steps

IALGO = 48

NPAR = 4

#Define DOS

NEDOS = 330

LORBIT = 10    #0 simple, 1 ext, 2 COOP (PROOUT)

#Define write flag

LWAVE  =  T    #write WAVECAR

LCHARG =  T    #write CHGCAR

LELF   =  F    #write electronic localiz. function (ELF)

# define SPIN

ISPIN  = 2       #spin polarized calculation?

MAGMOM  = 104*0 32*0 24*0 40*0 4*2 24*0  #Mag Moment

#define LDA+U

LDAU= T

LDAUTYPE = 2

LDAUL = -1 -1 -1 -1 2 -1 

LDAUU = 0  0  0   0  4  0

LDAUJ = 0  0  0   0  0  0

LASPH = .T.

LMAXMIX = 4

K点设置

CODE:

KPOINTS:

Automatic generation

0

Monhkorst-Pack

3 3 1

0.0 0.0 0.0

出错信息：

CODE:

 running on    8 nodes

 distr:  one band on    2 nodes,    4 groups

 vasp.4.6.28 25Jul05 complex 

 POSCAR found :  6 types and  228 ions

 LDA part: xc-table for Pade appr. of Perdew

 POSCAR, INCAR and KPOINTS ok, starting setup

 FFT: planning ...           1

 reading WAVECAR

 entering main loop

       N       E                     dE             d eps       ncg     rms          rms(c)

RMM:   1     0.715958037741E+04    0.71596E+04   -0.21498E+05  4960   0.922E+02

RMM:   2     0.175170370418E+04   -0.54079E+04   -0.60270E+04  4960   0.234E+02

RMM:   3     0.951179603246E+02   -0.16566E+04   -0.19619E+04 17386   0.143E+02

WARNING in EDDRMM: call to ZHEGV failed, returncode =   8 4**

WARNING in EDDRMM: call to ZHEGV failed, returncode =   8 4**

修改IALGO=38，或是改ALGO=fast后的出错信息：

CODE:

 running on    8 nodes

 distr:  one band on    2 nodes,    4 groups

 vasp.4.6.28 25Jul05 complex 

 POSCAR found :  6 types and  228 ions

 LDA part: xc-table for Pade appr. of Perdew

 POSCAR, INCAR and KPOINTS ok, starting setup

 FFT: planning ...           1

 reading WAVECAR

 entering main loop

       N       E                     dE             d eps       ncg     rms          rms(c)

 WARNING: Sub-Space-Matrix is not hermitian in DAV            9

 -2.383115729088570E-004

 WARNING: Sub-Space-Matrix is not hermitian in DAV           10

 -3.365006573978213E-004

 WARNING: Sub-Space-Matrix is not hermitian in DAV            9

 -2.383115729088570E-004

屏蔽LDA+U部分的参数后，遇到这样的错误：

CODE:

 running on    8 nodes

 distr:  one band on    2 nodes,    4 groups

 vasp.4.6.28 25Jul05 complex 

 POSCAR found :  6 types and  228 ions

 LDA part: xc-table for Pade appr. of Perdew

 POSCAR, INCAR and KPOINTS ok, starting setup

 FFT: planning ...           1

 reading WAVECAR

 entering main loop

       N       E                     dE             d eps       ncg     rms          rms(c)

 WARNING: Sub-Space-Matrix is not hermitian subr -2.747507099931984E-002

         321

 WARNING: Sub-Space-Matrix is not hermitian subr  4.103896095051988E-002

         322

 WARNING: Sub-Space-Matrix is not hermitian subr -0.131146534386644     

         353

 WARNING: Sub-Space-Matrix is not hermitian subr  1.662732618092882E-002