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【求助】用VASP计算氢分子的能量需要的四个输入文件都在，提示说错误，不解？
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INCAR: SYSTEM = H atom in a box ISMEAR = 0 ! Gaussian smearing SIGMA = 0.01 ENCUT = 350.0 KPOINTS: Automatic mesh 0 Monkhorst-Pack 1 1 1 0. 0. 0. POSCAR: H atom in a box 1.0 ! universal scaling parameters 7.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 9.0 ! lattice vector a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0 选取PAW_PBE文件夹下的H下面的POTCAR |
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8楼2010-02-01 20:57:40
liyong.gan
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2楼2010-01-31 23:03:41
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distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex POSCAR found : 1 types and 1 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 ### ### ### | | | | Error reading KPOINTS file | | the error occured at line: 6 | | Error reading KPOINTS file | | the error occured at line: 6 | | | ------------------------------------------------------------- |
3楼2010-02-01 09:01:23
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distr: one band on 1 nodes, 1 groups vasp.4.6.28 25Jul05 complex POSCAR found : 1 types and 1 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 ### ### ### | | | | Error reading KPOINTS file | | the error occured at line: 6 | | Error reading KPOINTS file | | the error occured at line: 6 | | | ------------------------------------------------------------- |
4楼2010-02-01 09:01:54
