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[求助]
算能带时候报错，是因为NBANDS设置有问题还是？ 已有1人参与
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[zsq@zsq BAND]$ mpirun -np 24 vasp running on 24 nodes distr: one band on 1 nodes, 24 groups vasp.5.2.12 26May11 complex POSCAR found type information on POSCAR Fe Ni POSCAR found : 2 types and 16 ions LDA part: xc-table for Pade appr. of Perdew ----------------------------------------------------------------------------- | | | EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### | | E R R R R O O R R ### ### ### | | E R R R R O O R R ### ### ### | | EEEEE RRRRRR RRRRRR O O RRRRRR # # # | | E R R R R O O R R | | E R R R R O O R R ### ### ### | | EEEEEEE R R R R OOOOOOO R R ### ### ### | | | | | ----------------------------------------------------------------------------- INCAR SYSTEM = VFe0.9375 Ni0.0625 ENCUT = 450 GGA = PE ISTART = 1 ; ICHARG = 11 ISMEAR = -5 ;SIGMA = 0.2 NBANDS = 18 PREC = Accurate POSCAR Fe0.9375 Ni0.0625 1.00000000000000 5.5570687070055049 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 5.5570687070055049 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 5.5570687070055049 Fe Ni 15 1 Direct -0.0013843232303505 0.0013843232303505 0.0013843232303505 0.2500000000000000 0.2500000000000000 0.2500000000000000 0.5013843232303504 0.0013843232303505 0.0013843232303505 0.7500000000000000 0.2500000000000000 0.2500000000000000 -0.0013843232303505 0.4986156767696495 0.0013843232303505 0.2500000000000000 0.7500000000000000 0.2500000000000000 0.5013843232303504 0.4986156767696495 0.0013843232303505 0.7500000000000000 0.7500000000000000 0.2500000000000000 -0.0013843232303505 0.0013843232303505 0.4986156767696495 0.2500000000000000 0.2500000000000000 0.7500000000000000 0.5013843232303504 0.0013843232303505 0.4986156767696495 0.7500000000000000 0.2500000000000000 0.7500000000000000 -0.0013843232303505 0.4986156767696495 0.4986156767696495 0.5013843232303504 0.4986156767696495 0.4986156767696495 0.7500000000000000 0.7500000000000000 0.7500000000000000 0.2500000000000000 0.7500000000000000 0.7500000000000000 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 |
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