Dear Timrov,
Thanks for the clarification. I thought that it was enough specifying
Hubbard_U(*) and putting the atom types involved in first place. And
it's true, the Warning message mentions ATOMIC_POSITIONS - I should have
paid better attention to it. The reference to forrtl file 0 did
completely upset me.
And yes, I want to put U also on the N atom. With the said composition,
Cu would be in (+4) redox state, which is nearly impossible; it is
likely that there will be holes in some of the N atoms. I know of some
other cases in which U values are assigned to the N atom, even if it is
seemingly of nitride type.
Thanks again,
José C. Conesa
El 04/08/2020 a las 17:24, Timrov Iurii escribió:
Dear José,
The code is called "hp.x" and not "hq.x" - there is a mistake in the
title.
> WARNING! All Hubbard atoms must be listed first in the
> ATOMIC_POSITIONS card of PWscf
This message explains what is the problem.
In your case you put Hubbard U on Cu and N (do you really want to put
U on N?), so all Cu and N atoms must be listed first in the
ATOMIC_POSITIONScard.
HTH
Cheers,
Iurii
--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOSand NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
------------------------------------------------------------------------
*From:* users <users-boun...@lists.quantum-espresso.org> on behalf of
José Carlos Conesa Cegarra <jccon...@icp.csic.es>
*Sent:* Tuesday, August 4, 2020 5:02:06 PM
*To:* users@lists.quantum-espresso.org
*Subject:* [QE-users] problem with hq.x
Dear colleagues,
I have found a problem when running hp.x after a pw.x calculation on a
nitride. The input to pw.x was the following:
....................
&CONTROL
title = 'calc CuGeSnN4'
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'CuGeSnN4'
outdir = './tmp'
etot_conv_thr = 1.0D-5
pseudo_dir = '..'
/
&SYSTEM
space_group = 47
A=4.3628, B=4.1528, C=4.3120
nat= 7, ntyp= 4
ecutwfc = 50.0
nspin = 2
occupations ='smearing'
degauss= 0.003
starting_magnetization(1)=1
lda_plus_u = .TRUE.
Hubbard_U(1)=0.01
Hubbard_U(2)=0.01
/
&ELECTRONS
diagonalization='david'
electron_maxstep = 100
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Cu 63.5 Cu_pbe_v1.2.uspp.F.UPF
N 14.0 N.pbe.theos.UPF
Ge 72.6 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF
Sn 118.7 Sn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal_sg
Ge 0.50000 0.50000 0.00000
Cu 0.50000 0.00000 0.50000
Sn 0.00000 0.50000 0.50000
N 0.50000 0.50000 0.50000
N 0.50000 0.00000 0.00000
N 0.00000 0.50000 0.00000
N 0.00000 0.00000 0.50000
K_POINTS automatic
6 6 6 0 0 0
....................
The run proceeded seemingly smoothly. Then I undertook a hp.x
calculation using the following input:
....................
&INPUTHP
prefix = 'CuGeSnN4'
outdir = './tmp'
iverbosity = 2
nq1 = 4, nq2 = 4, nq3 = 4
/
....................
and found the following result in stderr:
forrtl: Operation not permitted (repeated as many times as cores were
used)
and
forrtl: severe (28): CLOSE error, unit 0, file "Unknown"
followed by several references on errors in hp.x (all these lines
repeated as well as many times as cores were used)
The output of hp.x just contained at the end this line:
WARNING! All Hubbard atoms must be listed first in the
ATOMIC_POSITIONS card of PWscf
But since this was the case I do not think that this may be the cause of
the problem.
I have been told that unit 0 is stderr; but how can this be, since these
lines appeared in the stderr output itself? I have been using qe-6.5
(for both pw.x and hp.x) and the SLURM queuing system
Please give advice.
Regards,
--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766
_______________________________________________
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
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
--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766
_______________________________________________
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
