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[求助]
VASP报错：VERY BAD NEWS!
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VASP报错： 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？谢谢！刚学VASP |
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3楼2011-09-14 20:31:10
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4楼2011-09-14 21:12:57
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5楼2011-09-14 21:18:57
