Dear all,
Even decreasing ecutwfc by two orders of magnitude the error remains the
same. The PBE pseudopotentials are those included in
https://www.materialscloud.org/discover/sssp/table/
Please help.
-------- Mensaje reenviado --------
Asunto: [QE-users] error with qe 6.5
Fecha: Fri, 12 Feb 2021 13:49:24 +0100
De: José Carlos Conesa Cegarra <jccon...@icp.csic.es>
Responder a: Quantum ESPRESSO users Forum
<users@lists.quantum-espresso.org>
Para: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Dear all,
I have found (several times) this error with qe-6.5:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine allocate_fft (1):
wrong ngm
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
The input file is attached. Please help
--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Phone +34 915854766
--
El software de antivirus Avast ha analizado este correo electrónico en busca de
virus.
https://www.avast.com/antivirus
&CONTROL
calculation='scf'
title='CoGeSnN4_U'
restart_mode='from_scratch'
outdir='./tmp'
etot_conv_thr=1.0D-5
pseudo_dir='../..'
/
&SYSTEM
space_group=148, rhombohedral=.TRUE.
A=8.6856, B=8.6856, C=8.6856
cosAB=-0.0021014, cosAC=-0.0021014, cosBC=-0.0021014
nat=19, ntyp=4
starting_magnetization(1)=1, nspin=2
ecutwfc=1.0D-6
occupations='tetrahedra_opt'
lda_plus_u=.TRUE.,Hubbard_U(1)=0.01,Hubbard_U(2)=0.01
/
&ELECTRONS
/
ATOMIC_SPECIES
Co 59.0 Co_pbe_v1.2.uspp.F.UPF
N 14.0 N.pbe.theos.UPF
Ge 74.0 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF
Sn 120.0 Sn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal_sg
Co 0.00000 0.00000 0.00000
N -0.48261 -0.26780 -0.99868
N -0.51739 -0.00132 -0.73220
N -0.98743 -0.98331 -0.77013
N -0.01257 -0.22987 -0.01669
N -0.76645 -0.47954 -0.49898
N -0.23355 -0.50102 -0.52046
N -0.26651 -0.76957 -0.25152
N -0.73349 -0.74848 -0.23043
N -0.51528 -0.73873 -0.01378
N -0.48472 -0.98622 -0.26127
N -0.23402 -0.23402 -0.23402
Ge -0.00192 -0.24449 -0.24922
Ge -0.99808 -0.75078 -0.75551
Ge -0.49517 -0.50483 0.00000
Ge -0.75545 -0.24455 -0.50000
Sn -0.37211 -0.87601 -0.87826
Sn -0.24982 -0.75018 -0.50000
Sn -0.37214 -0.37214 -0.37214
K_POINTS automatic
6 6 6 0 0 0
_______________________________________________
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
_______________________________________________
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
