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[½»Á÷] ¡¾ÇóÖú¡¿VERY BAD NEWS! internal error in subroutine IBZKPT ÒÑÓÐ6È˲ÎÓë

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ÒýÓûØÌû:
Wed Feb 23 14:23:33 CST 2039
running on    1 nodes
distr:  one band on    1 nodes,    1 groups
vasp.4.6.31 08Feb07 complex
POSCAR found :  3 types and    5 ions
LDA part: xc-table for Pade appr. of Perdew


VERY BAD NEWS! internal error in subroutine IBZKPT:
Reciprocal lattice and k-lattice belong to different class of lattices.      96
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...           1
reading WAVECAR
entering main loop

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ÒýÓûØÌû:
Originally posted by chanlar at 2011-03-06 21:33:38:
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zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-04 22:11:31
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zzy870720z(½ð±Ò+1): ллÌáʾ 2011-03-05 10:37:41
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3Â¥2011-03-04 23:16:07
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ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by stractor at 2011-03-04 23:16:07:
ÄãµÄINCARºÍKPOIONTSÌù³öÀ´£¬ÕâÑù´ó¼Ò²ÅÄÜÖªµÀ¾ßÌåÔ­Òò¡£

INCAR£º
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System = CaFe2As2 afm4:dos
PREC = Accurate
ISPIN = 2
MAGMOM = 1*0 -3 3 2*0
ISMEAR = -5
ISTART = 1
ICHARG = 11
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
ENCUT = 400
POTIM = 0.2
ISYM = 0

LORBIT = 11
LREAL = .FALSE.
NPAR = 1
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 4

KPOINTS£º
ÒýÓûØÌû:
Automatic generation
0
Monhkorst-Pack
11 11 11
0.0 0.0 0.0

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