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

[Paolo Giannozzi]

On Wed, May 27, 2020 at 11:19 AM mkondrin <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

>
>       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
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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
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