On Wed, May 27, 2020 at 11:19 AM mkondrin <mkond...@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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
--
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)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
