Dear Paolo,
Thank you, it was indeed the case, I tried to run it again in a clean
directory and got the correct result.
Léo
Le 07/02/2022 à 15:42, Paolo Giannozzi a écrit :
On Mon, Feb 7, 2022 at 1:55 PM Léo Gaspard <leo.gasp...@outlook.fr> wrote:
The program runs correctly and the SCF output file says that it
generated 59 k-points. But if I look at the La2CuO4.save
directory, there are 105 different wfcN.dat files.
"leftover" files from previous runs?
Paolo
My understanding was that there was one wfcN.dat file per k-point,
so I
don't understand the reason there are more than 59 in this case.
I am using QE-6.8.
My input :
--------------------------------------------------------------------------
&CONTROL
calculation='scf',
restart_mode='from_scratch',
verbosity='high',
title='La2CuO4',
outdir='.',
pseudo_dir='.',
prefix='La2CuO4',
etot_conv_thr=1.0D-10,
/
&SYSTEM
A=3.813804
B=3.813804,
C=13.22490200,
space_group=139,
ecutwfc=90,
ecutrho=400,
nat=4,
ntyp=3,
occupations='smearing',
smearing='mv',
degauss=0.02
/
&ELECTRONS
electron_maxstep=100,
conv_thr=1d-9,
startingwfc="atomic",
/
ATOMIC_SPECIES
La 138.90547 La.upf
Cu 63.546 Cu.upf
O 15.999 O.upf
ATOMIC_POSITIONS crystal_sg
La 0.0000000000 0.0000000000 0.3608930000
Cu 0.0000000000 0.0000000000 0.0000000000
O 0.0000000000 0.0000000000 0.1862260000
O 0.0000000000 0.5000000000 0.0000000000
K_POINTS automatic
8 8 8 0 0 0
--------------------------------------------------------------------------
Best regards,
Léo Gapard
Université Toulouse III - Paul Sabatier
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing listus...@lists.quantum-espresso.org
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
