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[求助]
VASP計算出現(xiàn)錯誤，求助，小蟲在線等！
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蟲蟲們，求助，謝謝大家了！ 計算band，步驟也是按以前的來的，從沒出現(xiàn)過錯誤，但是今天偏偏出現(xiàn)了如下錯誤 Successfully completed. Resource usage summary: CPU time : 771.94 sec. Max Memory : 7 MB Max Swap : 32 MB Max Processes : 1 Max Threads : 1 The output (if any) follows: running on 64 nodes distr: one band on 1 nodes, 64 groups vasp.4.6.35 3Apr08 complex POSCAR found : 3 types and 48 ions ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection operators | | So try LREAL= Auto in the INCAR file. | | Mind: If you want to do an extremely accurate calculations keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup WARNING: wrap around errors must be expected FFT: planning ... 1 reading WAVECAR RD_RHO_PAW: ion 48 data corrupt WARNING: PAW occupancies are missing on CHGCAR ERROR: charge density could not be read from file CHGCAR for ICHARG>10 ERROR: charge density could not be read from file CHGCAR for ICHARG>10 |
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2樓2011-11-05 16:02:13
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