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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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