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尚伊心新蟲 (初入文壇)
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[求助]
急!
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DAV: 5 -0.155160180319E+03 -0.13511E+00 -0.13472E+00 7792 0.314E+00BRMIX: very serious problems the old and the new charge density differ old charge density: 162.00000 new 163.43323 0.150E+02 RMM: 6 -0.156413526334E+03 -0.12533E+01 -0.47531E+01 5950 0.152E+01BRMIX: very serious problems the old and the new charge density differ 這是出現(xiàn)什么問題了? LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read WARNING: random wavefunctions but no delay for mixing, default for NELMDL entering main loop |
銀蟲 (正式寫手)
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