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hit_yu

铁虫 (初入文坛)

应助: 1 (幼儿园)
金币: 3.3
帖子: 48
在线: 46小时
虫号: 3947141
注册: 2015-06-27
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 在用HSE,vasp总是没有运行结果. 已有1人参与

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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