2 Sym. Ops. (no inversion) found ( 1 have fractional translation)

bowen

各位好，我在做自洽计算声子谱的过程中，得出了错误的对称性，输入文件如下

输出没有报错，但是有这个信息2 Sym. Ops. (no inversion) found ( 1 have fractional translation)

看了以往的qe问题解答，我添加了use_all_frac=.true.或者是自定义了nr1 nr2 nr3的数值都没有解决问题。我想请问下有遇到这个问题的同学吗？
nr1 nr2 nr3的取值标准怎么定义，我取的90 90 360，是我取错了吗

&CONTROL  calculation='scf', !　vc-relax | relax
  restart_mode='from_scratch', ! normal used
  prefix='GeSe', ! prepended to input/output filenames
  pseudo_dir='./pseudo', ! directory containing pseudopotential files
  outdir='./tmp', ! input, temporary, output files are found in this directory
  verbosity = 'high'
  etot_conv_thr=1d-8,
  forc_conv_thr=1d-7, ! forces convergence threshold 1d-03
/
&SYSTEM
    ibrav = 8,
     celldm(1)=7.3608740367,
     celldm(2)=1.03534884473,
     celldm(3)=3.85088641474,
  nat=4, ! number of atoms in the unit cell
  ntyp=2, ! number of types of atoms in the unit cell
  ecutwfc=105.0, ! kinetic energy cutoff (Ry) for wavefunctions
  ecutrho=1400.0, ! kinetic energy cutoff (Ry) for wavefunctions
  occupations = 'fixed',
！nr1=90
！nr2=90
！nr3=360
/
&ELECTRONS
mixing_mode='local-TF',
mixing_beta=0.3, ! mixing factor for self-consistency
mixing_ndim=9,           ! number of iterations used in mixing scheme
conv_thr=1d-8, ! Convergence threshold for selfconsistency 1d-6
/
ATOMIC_SPECIES  
Ge     72.64 Ge.upf
Se     78.96 Se.upf

ATOMIC_POSITIONS (crystal)
Ge            0.7500000000        0.5855949769        0.4915201429
Ge            0.2500000000        0.0855950388        0.3362461794
Se            0.7500000000        0.5233050831        0.3271556427
Se            0.2500000000        1.0233048332        0.5006114390
K_POINTS automatic
20 20 1 0 0 0

卡开发发

xiaming 发表于 2023-2-22 10:57
请问这个问题解决了吗？是什么原因呢

这个不是错误，nr的值或者encutrho调整下也许可以。

xiaming

请问这个问题解决了吗？是什么原因呢