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标题: relax计算不继续进行是怎么回事 [打印本页]

作者
Author: 米兰的小铁匠233 时间: 2024-5-22 09:42
标题: relax计算不继续进行是怎么回事
各位老师好，我做relax计算时，计算到
negative rho (up, down):  5.328E-04 1.776E-04
Starting wfcs are  576 randomized atomic wfcs
就不继续了是怎么回事，提交的任务也掉了
以下是我的in文件
&CONTROL
calculation='relax',
prefix='ad',
nstep=100000
dt=30
pseudo_dir='./',
outdir='./tmp/'
tprnfor = .true.
tstress = .true.
etot_conv_thr=1.0D-4
forc_conv_thr=1.0D-3
/
&SYSTEM
ibrav= 8, nat= 96, ntyp= 1, celldm(1)=15.320766, celldm(2)=1.414214, celldm(3)=4.333609,

occupations='smearing',
smearing='mp',
degauss=0.02,

nspin = 2 ,
starting_magnetization(1) =0.5

ecutwfc =40,
ecutrho =320,

vdw_corr='DFT-D3'
/
&ELECTRONS
conv_thr =  1.0d-6
mixing_beta = 0.2d0
mixing_mode = 'local-TF'
mixing_ndim= 8
electron_maxstep=200
/
&IONS
ion_dynamics='bfgs'
/
ATOMIC_SPECIES
  Fe  55.845 Fe.pbe-nd-rrkjus
ATOMIC_POSITIONS (crystal)
  Fe  0.5000000000  0.6250000000  0.0569200000 0 0 0
  Fe  0.0000000000  0.1250000000  0.0569200000 0 0 0
  Fe  0.5000000000  0.1250000000  0.0569200000 0 0 0
  Fe  0.2500000000  0.7500000000  0.0569200000 0 0 0
  Fe  0.0000000000  0.6250000000  0.0569200000 0 0 0
  Fe  0.5000000000  0.8750000000  0.0569200000 0 0 0
  Fe  0.7500000000  0.2500000000  0.0569200000 0 0 0
  Fe  0.2500000000  0.5000000000  0.0569200000 0 0 0
  Fe  0.7500000000  0.5000000000  0.0569200000 0 0 0
  Fe  0.2500000000  0.0000000000  0.0569200000 0 0 0
  Fe  0.5000000000  0.3750000000  0.0569200000 0 0 0
  Fe  0.7500000000  0.0000000000  0.0569200000 0 0 0
  Fe  0.0000000000  0.3750000000  0.0569200000 0 0 0
  Fe  0.7500000000  0.7500000000  0.0569200000 0 0 0
  Fe  0.0000000000  0.8750000000  0.0569200000 0 0 0
  Fe  0.2500000000  0.2500000000  0.0569200000 0 0 0
  Fe  0.5000000000  0.2500000000  0.1146100000
  Fe  0.7500000000  0.6250000000  0.1146100000
  Fe  0.2500000000  0.6250000000  0.1146100000
  Fe  0.5000000000  0.5000000000  0.1146100000
  Fe  0.7500000000  0.3750000000  0.1146100000
  Fe  0.0000000000  0.2500000000  0.1146100000
  Fe  0.2500000000  0.3750000000  0.1146100000
  Fe  0.0000000000  0.5000000000  0.1146100000
  Fe  0.0000000000  0.7500000000  0.1146100000
  Fe  0.5000000000  0.0000000000  0.1146100000
  Fe  0.5000000000  0.7500000000  0.1146100000
  Fe  0.0000000000  0.0000000000  0.1146100000
  Fe  0.7500000000  0.1250000000  0.1146100000
  Fe  0.2500000000  0.8750000000  0.1146100000
  Fe  0.2500000000  0.1250000000  0.1146100000
  Fe  0.7500000000  0.8750000000  0.1146100000
  Fe  0.0000000000  0.3750000000  0.1723000000
  Fe  0.7500000000  0.0000000000  0.1723000000
  Fe  0.5000000000  0.3750000000  0.1723000000
  Fe  0.0000000000  0.8750000000  0.1723000000
  Fe  0.7500000000  0.5000000000  0.1723000000
  Fe  0.2500000000  0.5000000000  0.1723000000
  Fe  0.0000000000  0.6250000000  0.1723000000
  Fe  0.2500000000  0.7500000000  0.1723000000
  Fe  0.7500000000  0.2500000000  0.1723000000
  Fe  0.5000000000  0.1250000000  0.1723000000
  Fe  0.0000000000  0.1250000000  0.1723000000
  Fe  0.7500000000  0.7500000000  0.1723000000
  Fe  0.2500000000  0.2500000000  0.1723000000
  Fe  0.5000000000  0.6250000000  0.1723000000
  Fe  0.5000000000  0.8750000000  0.1723000000
  Fe  0.2500000000  0.0000000000  0.1723000000
  Fe  0.0553900000  0.2621200000  0.5044500000
  Fe  0.8053900000  0.8871200000  0.5044500000
  Fe  0.8053900000  0.1371200000  0.5044500000
  Fe  0.3053900000  0.1371200000  0.5044500000
  Fe  0.3053900000  0.6371200000  0.5044500000
  Fe  0.8053900000  0.6371200000  0.5044500000
  Fe  0.8053900000  0.3871200000  0.5044500000
  Fe  0.3053900000  0.8871200000  0.5044500000
  Fe  0.0553900000  0.7621200000  0.5044500000
  Fe  0.5553900000  0.7621200000  0.5044500000
  Fe  0.5553900000  0.0121200000  0.5044500000
  Fe  0.0553900000  0.5121200000  0.5044500000
  Fe  0.0553900000  0.0121200000  0.5044500000
  Fe  0.5553900000  0.5121200000  0.5044500000
  Fe  0.5553900000  0.2621200000  0.5044500000
  Fe  0.3053900000  0.3871200000  0.5044500000
  Fe  0.8053900000  0.7621200000  0.5621400000
  Fe  0.3053900000  0.7621200000  0.5621400000
  Fe  0.0553900000  0.8871200000  0.5621400000
  Fe  0.0553900000  0.1371200000  0.5621400000
  Fe  0.5553900000  0.1371200000  0.5621400000
  Fe  0.8053900000  0.0121200000  0.5621400000
  Fe  0.3053900000  0.0121200000  0.5621400000
  Fe  0.0553900000  0.6371200000  0.5621400000
  Fe  0.0553900000  0.3871200000  0.5621400000
  Fe  0.5553900000  0.3871200000  0.5621400000
  Fe  0.8053900000  0.2621200000  0.5621400000
  Fe  0.3053900000  0.5121200000  0.5621400000
  Fe  0.5553900000  0.8871200000  0.5621400000
  Fe  0.3053900000  0.2621200000  0.5621400000
  Fe  0.5553900000  0.6371200000  0.5621400000
  Fe  0.8053900000  0.5121200000  0.5621400000
  Fe  0.8053900000  0.1371200000  0.6198300000 0 0 0
  Fe  0.3053900000  0.3871200000  0.6198300000 0 0 0
  Fe  0.8053900000  0.3871200000  0.6198300000 0 0 0
  Fe  0.3053900000  0.8871200000  0.6198300000 0 0 0
  Fe  0.5553900000  0.0121200000  0.6198300000 0 0 0
  Fe  0.0553900000  0.2621200000  0.6198300000 0 0 0
  Fe  0.5553900000  0.5121200000  0.6198300000 0 0 0
  Fe  0.5553900000  0.7621200000  0.6198300000 0 0 0
  Fe  0.0553900000  0.5121200000  0.6198300000 0 0 0
  Fe  0.0553900000  0.7621200000  0.6198300000 0 0 0
  Fe  0.5553900000  0.2621200000  0.6198300000 0 0 0
  Fe  0.3053900000  0.6371200000  0.6198300000 0 0 0
  Fe  0.3053900000  0.1371200000  0.6198300000 0 0 0
  Fe  0.8053900000  0.6371200000  0.6198300000 0 0 0
  Fe  0.0553900000  0.0121200000  0.6198300000 0 0 0
  Fe  0.8053900000  0.8871200000  0.6198300000 0 0 0
K_POINTS {automatic}
2 2 1 0 0 0

作者
Author: kellykaguya 时间: 3 day ago
我的猜测可能是ibrav=8和你给的铁原子数量不匹配，可以尝试根据bravis格子删除一些重复的原子

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