[QE-users] Still not a group! symmetry disabled

[mkondrin]

On 27.05.2020 14:29, Paolo Giannozzi wrote:
> On Wed, May 27, 2020 at 11:19 AM mkondrin <mkondrin at hppi.troitsk.ru 
> <mailto:mkondrin at hppi.troitsk.ru>> wrote:
>
>           Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5
>     [...]
>           Error in routine  good_fft_order (2050):
>            fft order too large
>
>
> I think this is a bug fixed in subsequent versions. Already v.6.4.1 
> does not yield this message
>
> Paolo
Thank you. I will upgrade my QE installation.

Sincerely yours,
M. Kondrin

>
>           stopping ...
>
>     The imput file is attached below. However, if I  change the
>     coordinate
>     of last atom to:
>
>     C   0.500000000000000   0.875000000000000  0.777857142857143
>
>     the job completes OK.
>
>     Sincerely yours,
>     M. V. Kondrin
>
>     &control
>     title='An (100) twin',
>     calculation='vc-relax',
>     prefix='twin',
>     tstress=.true.,
>     tprnfor=.true.,
>     disk_io='low',
>     pseudo_dir = '../../../QE/pseudo',
>     outdir='./tmp'
>     /
>     &SYSTEM
>        ibrav = 0
>        A =   2.5200
>        nat = 32
>        ntyp = 1
>        tot_charge=0,
>        ecutwfc=70,
>        occupations='smearing',
>        smearing='methfessel-paxton',
>        degauss=0.02
>     /
>     &electrons
>          mixing_beta = 0.7,
>          conv_thr =  1.0d-5
>     /
>     &ions
>     /
>     &cell
>     cell_factor=4,
>     press=0.0
>     /
>     ATOMIC_SPECIES
>         C   12.01060    C.pbe-mt_fhi.UPF
>
>     K_POINTS {automatic}
>     2 2 1 0 0 0
>
>     CELL_PARAMETERS {alat}
>        1.000000000000000   0.000000000000000   0.000000000000000
>        0.000000000000000   2.000000000000000   0.000000000000000
>        0.000000000000000   0.000000000000000   5.950000000000000
>
>     ATOMIC_POSITIONS {crystal}
>     C   0.500000000000000   0.875000000000000  0.208333333333333
>     C   0.000000000000000   0.125000000000000  0.089285714285714
>     C   0.500000000000000   0.025000000000000  0.029761904761905
>     C   0.000000000000000   0.875000000000000  0.148809523809524
>     C   0.500000000000000   0.775000000000000  0.446428571428571
>     C   0.000000000000000   0.125000000000000  0.327380952380952
>     C   0.500000000000000   0.125000000000000  0.267857142857143
>     C   0.000000000000000   0.875000000000000  0.386904761904762
>     C   0.000000000000000   0.625000000000000  0.089285714285714
>     C   0.500000000000000   0.375000000000000  0.208333333333333
>     C   0.000000000000000   0.375000000000000  0.148809523809524
>     C   0.500000000000000   0.725000000000000  0.029761904761905
>     C   0.000000000000000   0.625000000000000  0.327380952380952
>     C   0.500000000000000   0.475000000000000  0.446428571428571
>     C   0.000000000000000   0.375000000000000  0.386904761904762
>     C   0.500000000000000   0.625000000000000  0.267857142857143
>     C   0.500000000000000   0.125000000000000  0.708333333333333
>     C   0.000000000000000   0.375000000000000  0.589285714285714
>     C   0.500000000000000   0.275000000000000  0.529761904761905
>     C   0.000000000000000   0.125000000000000  0.648809523809524
>     C   0.500000000000000   0.225000000000000  0.946428571428571
>     C   0.000000000000000   0.375000000000000  0.827380952380952
>     C   0.500000000000000   0.375000000000000  0.767857142857143
>     C   0.000000000000000   0.125000000000000  0.886904761904762
>     C   0.000000000000000   0.875000000000000  0.589285714285714
>     C   0.500000000000000   0.625000000000000  0.708333333333333
>     C   0.000000000000000   0.625000000000000  0.648809523809524
>     C   0.500000000000000   0.975000000000000  0.529761904761905
>     C   0.000000000000000   0.875000000000000  0.827380952380952
>     C   0.500000000000000   0.525000000000000  0.946428571428571
>     C   0.000000000000000   0.625000000000000  0.886904761904762
>     C   0.500000000000000   0.875000000000000  0.767857142857143
>     _______________________________________________
>     Quantum ESPRESSO is supported by MaX
>     (www.max-centre.eu/quantum-espresso
>     <http://www.max-centre.eu/quantum-espresso>)
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>
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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