Re: [QE-users] problem with hq.x
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 on behalf of José Carlos Conesa Cegarra *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: title = 'calc CuGeSnN4' calculation = 'scf' restart_mode = 'from_scratch' prefix = 'CuGeSnN4' outdir = './tmp' etot_conv_thr = 1.0D-5 pseudo_dir = '..' / 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 / 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 0.5 0.5 0.0 Cu 0.5 0.0 0.5 Sn 0.0 0.5 0.5 N 0.5 0.5 0.5 N 0.5 0.0 0.0 N 0.0 0.5 0.0 N 0.0 0.0 0.5 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: 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
Re: [QE-users] problem with hq.x
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 on behalf of José Carlos Conesa Cegarra 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: title = 'calc CuGeSnN4' calculation = 'scf' restart_mode = 'from_scratch' prefix = 'CuGeSnN4' outdir = './tmp' etot_conv_thr = 1.0D-5 pseudo_dir = '..' / 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 / diagonalization='david' electron_maxstep = 100 mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Cu 63.5Cu_pbe_v1.2.uspp.F.UPF N 14.0N.pbe.theos.UPF Ge 72.6Ge.pbe-dn-kjpaw_psl.1.0.0.UPF Sn 118.7Sn_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS crystal_sg Ge 0.50.50.0 Cu 0.50.00.5 Sn 0.00.50.5 N0.50.50.5 N0.50.00.0 N0.00.50.0 N0.00.00.5 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: 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
[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: title = 'calc CuGeSnN4' calculation = 'scf' restart_mode = 'from_scratch' prefix = 'CuGeSnN4' outdir = './tmp' etot_conv_thr = 1.0D-5 pseudo_dir = '..' / 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 / 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 0.5 0.5 0.0 Cu 0.5 0.0 0.5 Sn 0.0 0.5 0.5 N 0.5 0.5 0.5 N 0.5 0.0 0.0 N 0.0 0.5 0.0 N 0.0 0.0 0.5 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: 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
