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shenjinni

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[求助] VASP報(bào)錯(cuò)：VERY BAD NEWS!

VASP報(bào)錯(cuò)：
VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.    40

INCAR文件：
SYSTEM = Si-NW
ISTART = 0       #job : 0-new  1-cont  2-samecut
ICHARG = 2       #charge: 1-file 2-atom 10-const
ISMEAR = -5; SIGMA = 0.20  #broadening in eV -5-tet -1-fermi 0-gaus
PREC = Accura    #medium, high low
LREAL = Auto    #real-space projection
#ISPIN  = 2    #spin polarized calculation?
#MAGMOM  =       #Mag Moment
#VOSKOWN = 1    #Vosko Wilk Nusair
#NELECT  =       #Background charge
#NUPDOWN= -1.000  #fix difference up-down

NSW = 100
IBRION=1
POTIM=0.8
ISIF=3
EDIFFG=-0.01

ISYM=0
SYMPREC=1E-8

#Define converage
#ENCUT  =250
#ENAUG  =
EDIFF = 0.1E-04 #stopping-criterion
NELM = 200; NELMIN= 2; NELMDL= -4    # of ELM steps
#IALGO =38    #48;38;68
#AMIX = 0.01; #BMIX = 0.0001
#AMIX_MAG = 0.10; #BMIX_MAG = 0.0001
#MAXMIX = 60
LMAXMIX = 4

#Define DOS
#EMIN = 10.00; #EMAX =-10.00  #energy-range
NEDOS = 330
#NBANDS=
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)

KPOINTS文件：
kp
0
Monk
  1  1  11
  0  0  0

POSCAR文件：
1.000000
  10.000000000000000 0.000000000000001 0.000000000000001
0.000000000000000  11.000000000000000 0.000000000000001
0.000000000000000 0.000000000000000  11.000000000000000
  30
Selective
Direct
0.3232362560526828 0.5021398190876435 0.1250000000000000  T T T
0.3210964369650399 0.3253760751403244 0.2500000000000000  T T T
0.4957203618247130 0.1464725121053682 0.0000000000000000  T T F
0.3189566178773959 0.1486123311930128 0.1250000000000000  T T T
0.4978601809123501 0.3232362560526833 0.3749999999999999  T T T
0.6724841057720283 0.1443326930177251 0.1250000000000000  T T T
0.3253760751403229 0.6789035630349537 0.2500000000000000  T T T
0.5042796381752841 0.8535274878946310 0.0000000000000000  T T F
0.5021398190876399 0.6767637439473085 0.3749999999999999  T T T
0.3275158942279668 0.8556673069822707 0.1250000000000000  T T T
0.6810433821225984 0.8513876688069881 0.1250000000000000  T T T
0.5000000000000000 0.5000000000000000 0.0000000000000000  T T F
0.6789035630349530 0.6746239248596705 0.2500000000000000  T T T
0.6746239248596685 0.3210964369650399 0.2500000000000000  T T T
0.6767637439473076 0.4978601809123537 0.1250000000000000  T T T
0.3232362560526828 0.5021398190876435 0.6250000000000000  T T T
0.3210964369650399 0.3253760751403244 0.7500000000000000  T T T
0.4957203618247130 0.1464725121053682 0.5000000000000000  T T T
0.3189566178773959 0.1486123311930128 0.6250000000000000  T T T
0.4978601809123501 0.3232362560526833 0.8750000000000000  T T T
0.6724841057720283 0.1443326930177251 0.6250000000000000  T T T
0.3253760751403229 0.6789035630349537 0.7500000000000000  T T T
0.5042796381752841 0.8535274878946310 0.5000000000000000  T T T
0.5021398190876399 0.6767637439473085 0.8750000000000000  T T T
0.3275158942279668 0.8556673069822707 0.6250000000000000  T T T
0.6810433821225984 0.8513876688069881 0.6250000000000000  T T T
0.5000000000000000 0.5000000000000000 0.5000000000000000  T T T
0.6789035630349530 0.6746239248596705 0.7499999999999999  T T T
0.6746239248596685 0.3210964369650399 0.7500000000000000  T T T
0.6767637439473076 0.4978601809123537 0.6250000000000000  T T T

是什么原因造成的？謝謝！剛學(xué)VASP

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1樓 2011-09-14 17:52:30

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hookah

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★ ★
shenjinni(金幣+15): 試下，謝了 2011-09-14 21:18:30
uuv2010(金幣+1): 多謝提示 2011-09-14 22:08:23
uuv2010(金幣+1): 多謝提示 2011-09-14 22:10:07

原因在于你KPOINTS的取值與POSCAR中的晶格常數(shù)的大小不相匹配，晶格常數(shù)相差不大，但是到空間中你三個(gè)方向上的K-points取值相差太大了，你可以用11 11 11 試一下！好運(yùn)！

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4樓2011-09-14 21:12:57

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zhangfan2192

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K點(diǎn)太少了我記得ISMEAR=-5時(shí) K點(diǎn)不少于4 你把K點(diǎn)取大點(diǎn) 或者ISMEAR改為其他值試試

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相逢是緣！

2樓2011-09-14 19:31:28

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shenjinni

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引用回帖:

2樓: Originally posted by zhangfan2192 at 2011-09-14 19:31:28:
K點(diǎn)太少了我記得ISMEAR=-5時(shí) K點(diǎn)不少于4 你把K點(diǎn)取大點(diǎn) 或者ISMEAR改為其他值試試

謝謝��！不過(guò)還是不行

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3樓2011-09-14 20:31:10

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dxcharlary

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【答案】應(yīng)助回帖

★
shenjinni(金幣+15): 明白了，謝了 2011-09-14 21:21:04
uuv2010(金幣+1): 多謝提示 2011-09-14 22:08:21

你的KPOINTS設(shè)置不對(duì)，KPOINTS的設(shè)置和三個(gè)基矢的長(zhǎng)度的倒數(shù)成比例

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5樓2011-09-14 21:18:57

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