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hit_yu铁虫 (初入文坛)
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[求助]
在用HSE,vasp总是没有运行结果. 已有1人参与
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我的INCAR ISTART=1;ICHARG=2 GGA=PE; ENCUT=450 NBANDS=100 ISMEAR=0;SIGMA=0.1 PREC=Accurate LHFCALC=.TRUE. HFSCREEN=0.2 ALGO=Damped TIME=0.4 running on 1 nodes distr: one band on 1 nodes, 1 groups vasp.5.2.2 15Apr09 complex POSCAR found type information on POSCAR Zn O POSCAR found : 2 types and 8 ions LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of bands has changed, file: 43 present: 100 trying to continue reading WAVECAR, but it might fail POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ...( 1 ) reading WAVECAR random initialization beyond band 44 the WAVECAR file was read sucessfully initial charge from wavefunction entering main loop N E dE d eps ncg rms ort 然后就一直卡在这里 请问有没有人知道是怎么回事阿? |
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2楼2016-01-23 17:31:29