On 27.05.2020 14:29, Paolo Giannozzi wrote:
On Wed, May 27, 2020 at 11:19 AM mkondrin <mkond...@hppi.troitsk.ru
<mailto: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
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>)
users mailing list users@lists.quantum-espresso.org
<mailto: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
_______________________________________________
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
