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 <[email protected]> on behalf of José Carlos Conesa Cegarra <[email protected]> Sent: Tuesday, August 4, 2020 5:02:06 PM To: [email protected] 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
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