[QE-users] Error of read_scf routine while reading ldaU ns

Fri Aug 14 15:19:59 CEST 2020

Dear Iurii,

I agree, it is not always easy to understand e-mails/messages despite the authors think they are clear enough.

Yes, I am a Windows person and is not advanced at all in modern Fortran programming, that is why it takes time to go through Linux/Fortran things.

Below is a scf.in and nscf.in input files I used (in nscf.in I have attached only few k-points here out of the 216 list, to save space). Pseudos are NC, scalar relativistic (Th) and non-relativistic (O) in scf.in and full relativistic in nscf.in. Th pseudos include a valence 5f electron.

scf.in

&control
  calculation = 'scf'
  prefix = 'system'
  pseudo_dir = '/home/my_directories/'
  outdir = './Out'
  wfcdir = 'undefined'
  wf_collect = .true.
/
&system
  ibrav = 0
  nat = 3
  ntyp = 2
  noncolin = .false.
  lspinorb = .false.
  ecutwfc = 100
  occupations = 'fixed'
  nspin  = 1
  nosym = .true.
  noinv = .true.
  lda_plus_u=.true., lda_plus_u_kind=1, Hubbard_U(1)=4.0, Hubbard_J(1,1)=0.0
/
&electrons
  conv_thr = 1.1d-8
  mixing_beta = 0.1
  electron_maxstep = 3000
  startingwfc = 'atomic+random'
  diagonalization = 'david'
/
&ions
/
ATOMIC_SPECIES
Th  232.038   Th_sr.UPF
O   15.9994   O_nr.UPF
CELL_PARAMETERS bohr
   5.2942567105814797        5.2942567105814797        0.0000000000000000
   5.2942567105814797        0.0000000000000000        5.2942567105814797
   0.0000000000000000        5.2942567105814797        5.2942567105814797
ATOMIC_POSITIONS crystal
Th    0.0000000000     0.0000000000     0.0000000000
O     0.2500000000     0.2500000000     0.2500000000
O     0.7500000000     0.7500000000     0.7500000000
K_POINTS automatic
6 6 6 0 0 0

nscf.in

&control
  calculation = 'nscf'
  prefix = 'system'
  pseudo_dir = '/home/my_directories/'
  outdir = './Out'
  wfcdir = 'undefined'
  wf_collect = .true.
/
&system
  ibrav = 0
  nat = 3
  ntyp = 2
  noncolin = .true.
  lspinorb = .true.
  ecutwfc = 100
  occupations = 'fixed'
  nspin  = 1
  nosym = .true.
  noinv = .true.
  nbnd = 300
  lda_plus_u=.true., lda_plus_u_kind=1, Hubbard_U(1)=4.0, Hubbard_J(1,1)=0.0
/
&electrons
  conv_thr = 1.1d-8
  mixing_beta = 0.1
  electron_maxstep = 3000
  startingwfc = 'atomic+random'
  diagonalization = 'david'
/
&ions
/
ATOMIC_SPECIES
Th  232.038   Th_fr.UPF
O   15.9994   O_fr.UPF
CELL_PARAMETERS bohr
   5.2942567105814797        5.2942567105814797        0.0000000000000000
   5.2942567105814797        0.0000000000000000        5.2942567105814797
   0.0000000000000000        5.2942567105814797        5.2942567105814797
ATOMIC_POSITIONS crystal
Th    0.0000000000     0.0000000000     0.0000000000
O     0.2500000000     0.2500000000     0.2500000000
O     0.7500000000     0.7500000000     0.7500000000
K_POINTS crystal
         216
   0.2083333333E-01   0.4166666667E-01   0.6250000000E-01      0.00462962963
   0.2083333333E-01   0.4166666667E-01   0.2291666667E+00      0.00462962963
   0.2083333333E-01   0.4166666667E-01   0.3958333333E+00      0.00462962963

By unpolarized case I meant the SCF run with noncolin=.false., lspinorb=.false., nspin=1 without LDA+U flags/settings. The NSCF run was with noncolin=.true., lspinorb=.true., nspin=1 without LDA+U flags/settings.

Best regards,
Sergei Butorin

From: users [mailto:users-bounces at lists.quantum-espresso.org] On Behalf Of Timrov Iurii
Sent: Friday, 14 August 2020 11:42
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Error of read_scf routine while reading ldaU ns

Dear Sergei,

> posting the input files would not help much

Well, for me it would help. Otherwise it is difficult/impossible to guess what exactly you are doing. For example, see my comments below.

> I run NSCF with SOC after the SCF run without SOC in QE-6.3 compiled with -D_OLDXML. It works well for the unpolarized case.

This point is not clear to me. SOC can be used only when noncolin=.true., AFAIK. So how come you include SOC in the unpolarized case?

> When I expand this unpolarized case to DFT+U calculations for SCF and DFT+U+SOC for NSCF by adding U for one type of atoms, NSCF ends up with error: 'Error in routine read_scf (1): Reading ldaU ns'.

DFT+U with SOC can be done only when noncolin=.true., and only when lda_plus_u_kind = 1. Are you using that? I wanted to see this from your input...

> Where is the read_scf routine located?

Are you familiar with Fortran programming and basic Unix commands? By doing "grep read_scf */*" in the QE root you will immediately find that read_scf is located in PW/src/io_rho_xml.f90

> Are ldaU ns (occupancies) written in the occup.txt file in the outdir directory?

ns is written to occup.txt, but it is located in the temporary directory (defined in your input via "outdir")

> If so, how can the sequence of the numbers in that file be interpreted?

Again, by using "grep" and the keyword "occup.txt" you will find that you should look in PW/src/io_rho_xml.f90 on lines 81-108 in QE 6.6

> What is the possible reason for this error?

Without understanding what exactly you are doing (= looking at your input and output files), personally I cannot answer this question.

HTH

Greetings,

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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Sergei Butorin <sergei.butorin at physics.uu.se<mailto:sergei.butorin at physics.uu.se>>
Sent: Friday, August 14, 2020 11:13:23 AM
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Error of read_scf routine while reading ldaU ns

Dear Iurii,

As it turns out, posting the input files would not help much, because in the DFT+U case the noncolin flag leads to a change in the format of writing/reading of DFT+U occupations in the occup.txt file. It is unfortunate, since in my opinion, the noncolin format could be as well used for all other cases, thus making it unified. Therefore, tricks similar to ForceTheorem are no possible in the DFT+U case without changing the code. My guess, it would be easy for the person who programmed that because not so many changes are required while for me as an outsider, it would take some time to figure out all the dependencies in the code.

Best regards,
Sergei Butorin

From: users [mailto:users-bounces at lists.quantum-espresso.org] On Behalf Of Timrov Iurii
Sent: Thursday, 13 August 2020 20:13
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Error of read_scf routine while reading ldaU ns

Dear Sergei,

Can you provide please the input files of your calculations? This will help us to understand better what is the problem.

Greetings,

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<mailto:users-bounces at lists.quantum-espresso.org>> on behalf of Sergei Butorin <sergei.butorin at physics.uu.se<mailto:sergei.butorin at physics.uu.se>>
Sent: Thursday, August 13, 2020 8:04:42 PM
To: users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Subject: [QE-users] Error of read_scf routine while reading ldaU ns

I run NSCF with SOC after the SCF run without SOC in QE-6.3 compiled with -D_OLDXML. It works well for the unpolarized case. When I expand this unpolarized case to DFT+U calculations for SCF and DFT+U+SOC for NSCF by adding U for one type of atoms, NSCF ends up with error: 'Error in routine read_scf (1): Reading ldaU ns'.

I guess my questions are rather for developers. Where is the read_scf routine located? Are ldaU ns (occupancies) written in the occup.txt file in the outdir directory? If so, how can the sequence of the numbers in that file be interpreted? What is the possible reason for this error?

Best regards,
Dr. Sergei Butorin
Uppsala University
Sweden

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