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mazuju028

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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£¬´óÔ­°ü
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

KµãÉèÖÃ
CODE:
KPOINTS:
Automatic generation
0
Monhkorst-Pack
3 3 1
0.0 0.0 0.0

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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**

ÐÞ¸ÄIALGO=38£¬»òÊǸÄALGO=fastºóµÄ³ö´íÐÅÏ¢£º
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

ÆÁ±ÎLDA+U²¿·ÖµÄ²ÎÊýºó£¬Óöµ½ÕâÑùµÄ´íÎó£º
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

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[ Last edited by mazuju028 on 2011-12-16 at 18:55 ]
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liliangfang(½ð±Ò+1): ¶àлÌáʾ 2011-12-31 20:49:26
mazuju028(½ð±Ò+5): ¡ï¡ï¡ïºÜÓаïÖú ¹þ¹þ£¬Ð»Ð»£¬ÒѾ­½â¾ö¡£ 2012-01-11 21:18:50
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