Hi QE Users,
I'm using QE 6.8 and ran the following band structure calculation.
&control
calculation='bands'
restart_mode='from_scratch',
pseudo_dir = '.',
outdir='./'
prefix='In5Bi3'
/
&system
ibrav = 0
nat = 16
ntyp = 2
ecutwfc = 50
ecutrho = 500
occupations='smearing', smearing='gaussian', degauss=0.02
nbnd = 160
/
&electrons
conv_thr=1.0e-10
mixing_beta = 0.7d0
diagonalization = 'cg'
/
ATOMIC_SPECIES
In 114.81800 In.pbe-dn-kjpaw_psl.1.0.0.UPF
Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
Bi 0.2500000000 0.2500000000 0.0000000000
Bi 0.7500000000 0.7500000000 -0.0000000000
In 0.0000000000 0.0000000000 0.0000000000
In 0.5000000000 0.5000000000 0.0000000000
Bi 1.1478710691 0.6478710691 1.7957421383
Bi -0.1478710691 -0.6478710691 -0.7957421383
Bi 0.6478710691 -0.1478710691 0.5000000000
Bi -0.6478710691 1.1478710691 0.5000000000
In 0.8140289609 0.3140289609 0.7964110236
In 0.5176179373 0.0176179373 0.2035889764
In 0.3140289609 0.5176179373 0.5000000000
In 0.0176179373 0.8140289609 0.5000000000
In -0.0176179373 0.1859710391 0.5000000000
In -0.3140289609 0.4823820627 0.5000000000
In 0.4823820627 -0.0176179373 0.7964110236
In 0.1859710391 -0.3140289609 0.2035889764
K_POINTS {crystal_b}
7
0.000 0.000 0.000 200 !G
0.000 0.000 0.500 200 !X
0.250 0.250 0.250 200 !P
0.000 0.500 0.000 200 !N
0.000 0.000 0.000 200 !G
0.500 0.500 -0.500 200 !Z
0.346 0.654 -0.346 200 !S1
CELL_PARAMETERS {angstrom}
-4.176114896 4.176114896 6.732299334
4.176114896 -4.176114896 6.732299334
4.176114896 4.176114896 -6.732299334
The calculation successfully completed but running bands.x outputs the error
"found rotation not compatible with FFT grid".
Running the following in QE 6.7 has no issues with pw.x and bands.x. I don't
think nbnd and nosym are the causes of the problem here. May I know why I have
this error?
&control
calculation='bands'
restart_mode='from_scratch',
pseudo_dir = '.',
outdir='./'
prefix='In5Bi3'
/
&system
ibrav = 0
nat = 16
ntyp = 2
ecutwfc = 50
ecutrho = 500
occupations='smearing', smearing='gaussian', degauss=0.02
nosym=.true.
nbnd = 288
/
&electrons
conv_thr=1.0e-10
mixing_beta = 0.7d0
diagonalization = 'cg'
/
ATOMIC_SPECIES
In 114.81800 In.pbe-dn-kjpaw_psl.1.0.0.UPF
Bi 208.98038 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Bi -0.0000000000 -0.0000000000 3.3661509287
Bi -0.0000000000 0.0000000000 10.0984527862
In -0.0000000000 -0.0000000000 -0.0000000000
In -0.0000000000 0.0000000000 6.7323018575
Bi 5.4111715112 9.5872873180 -0.0000000000
Bi -5.4111715112 -1.2350557044 -0.0000000000
Bi -1.2350557044 5.4111715112 0.0000000000
Bi 9.5872873180 -5.4111715112 -0.0000000000
In 1.2378460673 5.4139618741 2.2327496470
In -1.2378460673 2.9382697395 2.2327496470
In 2.9382697395 1.2378460673 2.2327496470
In 5.4139618741 -1.2378460673 2.2327496470
In 2.9382697395 1.2378460673 -2.2327496470
In 5.4139618741 -1.2378460673 -2.2327496470
In 1.2378460673 5.4139618741 -2.2327496470
In -1.2378460673 2.9382697395 -2.2327496470
K_POINTS {crystal_b}
7
0.000 0.000 0.000 200 !G
0.000 0.000 0.500 200 !X
0.250 0.250 0.250 200 !P
0.000 0.500 0.000 200 !N
0.000 0.000 0.000 200 !G
0.500 0.500 -0.500 200 !Z
0.346 0.654 -0.346 200 !S1
CELL_PARAMETERS {angstrom}
-4.176115807 4.176115807 6.732301857
4.176115807 -4.176115807 6.732301857
4.176115807 4.176115807 -6.732301857
Thanks.
Regards,
Truman
National University of Singapore
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