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标题: Error in routine write_p_avg (1): write_p_avg not working with LDA+U [打印本页]

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Author: 13619327021 时间: 2025-10-20 19:39
标题: Error in routine write_p_avg (1): write_p_avg not working with LDA+U
本帖最后由 13619327021 于 2025-10-20 19:49 编辑

各位老师好：
在进行MnO能带计算的时候，scf和nscf都没问题，就在最后bands.x提取能带的时候，出现了Error in routine write_p_avg (1): write_p_avg not working with LDA+U的错误，不知道是啥原因导致的，我用的是7.4.1最新版本。
input文件如下：
&control
calculation = 'bands',
prefix='MnO',
pseudo_dir = '/home/QE/PBE-PAW',
outdir='/home/C23-MnO/outdir/',
verbosity='high'
/
&system

ibrav=0
nat= 2,
ntyp= 2,
ecutwfc = 120,
ecutrho = 960,
nbnd= 15,
occupations='fixed',
nspin=2
hubbard_occ(1,1)=5.0
/
&electrons
conv_thr = 1.0d-8
startingpot = 'file'
startingwfc = 'file'
/

CELL_PARAMETERS (angstrom)
   3.1856879773867424 0.0000000000000000 -0.0000000000000000
   1.5928439886933712 2.7588867168941857 -0.0000000000007803
   1.5928439886933712 0.9196289055965905 2.6011033414252061
ATOMIC_SPECIES
Mn  54.94  Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
O 16.00  O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Mn -0.0000000000000000  0.0000000000000000  0.0000000000000000
O  0.5000000069999970  0.5000000009999965  0.4999999850000023
K_POINTS {crystal_b}
  6
0.0000000000 0.0000000000 0.0000000000    10
0.5000000000 0.0000000000 0.5000000000    10
0.6250000000 0.2500000000 0.6250000000    10
0.3750000000 0.3750000000 0.7500000000    10
0.5000000000 0.5000000000 0.5000000000    10
0.5000000000 0.2500000000 0.7500000000    10

HUBBARD (pseudo)
U Mn-3d 2.5

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