[QE-users] Found Rotation Not Compatible With FFT Grid

[Truman Ng Yu]

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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