[QE-users] problem with hq.x

[Timrov Iurii]

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_POSITIONS card.


HTH


Cheers,

Iurii


--
Dr. Iurii Timrov
Postdoctoral Researcher
STI - IMX - THEOS and 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-bounces at lists.quantum-espresso.org> on behalf of José Carlos Conesa Cegarra <jcconesa at icp.csic.es>
Sent: Tuesday, August 4, 2020 5:02:06 PM
To: users at 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 at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200804/3c377255/attachment.html>