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我不是高版本的，我是4.3.2所以应该nscf，example也是这样的，不过我遇到了新的我问题，麻烦帮我看看：
您好，我在测试ecut和K点的时候遇到了新的问题，我是这样做的，分别设ecut=30 40 50 60 70 80 90 100 110 120,然后在每个ecut值下面慢慢增加K点，但是奇怪的是，在ecut=50 60和70的时候自洽运算会出现对称性操作丢失的警告：
warning: symmetry operation # 3 not allowed. fractional translation:
0.5000000 -0.5000000 0.5000000 in crystal coordinates
warning: symmetry operation # 4 not allowed. fractional translation:
-0.5000000 0.5000000 0.5000000 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
-0.5000000 0.5000000 -0.5000000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
0.5000000 -0.5000000 -0.5000000 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
-0.5000000 0.5000000 -0.5000000 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
0.5000000 -0.5000000 -0.5000000 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.5000000 -0.5000000 0.5000000 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
-0.5000000 0.5000000 0.5000000 in crystal coordinates
我看到小木虫上有说通过增加ecut可以解决，可是为什么30 和40又能跑呢？这个问题怎么解决，我同时贴出我的IN文件：
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/home/liushichen/work/pwscf/tmp/' ,
pseudo_dir = '/home/liushichen/tools/codes/espresso-4.3.2/pseudo/' ,
prefix = 'CrO2' ,
/
&SYSTEM
ibrav = 0,
nat = 6,
ntyp = 2,
ecutwfc = 50 ,
ecutrho = 200 ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(1) = 0.5,
lda_plus_u = .true. ,
Hubbard_U(1) = 3,
/
&ELECTRONS
conv_thr = 1.0e-10 ,
mixing_beta = 0.7 ,
/
CELL_PARAMETERS cubic
8.350300000 0.000000000 0.000000000
0.000000000 8.350300000 0.000000000
0.000000000 0.000000000 5.502600000
ATOMIC_SPECIES
Cr 52.00000 Cr.pz-hgh.UPF
O 16.00000 O.pz-hgh.UPF
ATOMIC_POSITIONS crystal
Cr 0.000000000 0.000000000 0.000000000
Cr 0.500000000 0.500000000 0.500000000
O 0.303000000 0.303000000 0.000000000
O 0.697000000 0.697000000 0.000000000
O 0.803000000 0.197000000 0.500000000
O 0.197000000 0.803000000 0.500000000
K_POINTS automatic
6 6 9 0 0 0
2，第二个问题是：我发现计算结果的out文件中的原子位置的Z方向有移动，但是我没有relax阿，我只是跑的自洽阿，这是为什么，贴出那部分文件：
Cartesian axes
site n. atom positions (alat units)
1 Cr tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Cr tau( 2) = ( 0.5000000 0.5000000 0.3294852 )
3 O tau( 3) = ( 0.3030000 0.3030000 0.0000000 )
4 O tau( 4) = ( 0.6970000 0.6970000 0.0000000 )
5 O tau( 5) = ( 0.8030000 0.1970000 0.3294852 )
6 O tau( 6) = ( 0.1970000 0.8030000 0.3294852 )
麻烦帮我看下，谢谢！ |
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