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wangzg9292木虫 (正式写手)
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【求助成功】vasp 计算出错 已有2人参与
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计算体系的时候出现 WARNING: PSMAXN for non-local potential too small LDA part: xc-table for Ceperly-Alder, standard interpolation VERY BAD NEWS! internal error in subroutine IBZKPT: VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 Reciprocal lattice and k-lattice belong to different class of lattices. 96 VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 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 FFT: planning ... 1 reading WAVECAR entering main loop N E dE d eps ncg rms rms(c) hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star 我的KPOINTS Auto-generation 0 Gamma 2 1 2 0 0 0 若是把KPOINTS里面的改为2 2 2或者其他的主要是相等的就不会出现VERY BAD NEWS! internal error in subroutine IBZKPT: Reciprocal lattice and k-lattice belong to different class of lattices. 96 的K点报错，但是还会出现 hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star ，若是把INCAR里面设置了ISYM=0就不会出现 hit a member that was already found in another star hit a member that was already found in another star hit a member that was already found in another star 这样的错误了，但是，如果把对称性改了，会不会计算结果很离谱啊？期待高手 我的POSCAR SYSTEM 1.0 0.000000000000000 6.564499999999999 3.744350000000001 4.389100000000000 0.000000000000000 3.744350000000000 4.389100000000000 6.564500000000000 0.000000000000000 16 4 2 Direct 0.3791999962413683 -0.3817999962484464 0.1587999913608656 0.3002000027336180 -0.0520000034011902 0.0470000035129490 -0.3817999962484464 0.3791999962413683 -0.1561999913537875 -0.0520000034011902 0.3002000027336180 -0.2952000028453767 0.1587999913608656 -0.1561999913537875 0.3791999962413684 0.0470000035129489 -0.2952000028453767 0.3002000027336180 -0.1561999913537875 0.1587999913608656 -0.3817999962484465 -0.2952000028453767 0.0470000035129490 -0.0520000034011902 -0.1291999962413683 0.6317999962484464 0.0912000086391345 -0.0502000027336180 0.3020000034011902 0.2029999964870511 0.6317999962484464 -0.1291999962413684 0.4061999913537875 0.3020000034011902 -0.0502000027336180 0.5452000028453768 0.0912000086391345 0.4061999913537875 -0.1291999962413683 0.2029999964870511 0.5452000028453767 -0.0502000027336180 0.4061999913537874 0.0912000086391344 0.6317999962484465 0.5452000028453767 0.2029999964870509 0.3020000034011903 0.2240000069141388 -0.2240000069141388 0.2240000069141388 -0.2240000069141388 0.2240000069141388 -0.2240000069141388 0.0259999930858612 0.4740000069141387 0.0259999930858612 0.4740000069141387 0.0259999930858612 0.4740000069141388 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.2500000000000000 但是计算的OSZICAR是可以的，显示正常，还有就是要是提交后台运行的话，他会自动终止，出现： N E dE d eps ncg rms rms(c) DAV: 1 0.284985510380E+03 0.28499E+03 -0.13981E+04 328 0.151E+03 p0_30267: p4_error: interrupt SIGx: 1 要是不提交后台运行，不会出现这样的错误。这事为什么啊？期待高手回答 [ Last edited by zzy870720z on 2011-4-28 at 12:49 ] |
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8楼2011-04-27 22:46:11
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