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<p class="MsoNormal"><span style="color:#1F497D">Dear Iurii, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">I agree, it is not always easy to understand e-mails/messages despite the authors think they are clear enough.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">scf.in<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&control<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> prefix = 'system'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> pseudo_dir = '/home/my_directories/'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> outdir = './Out'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> wfcdir = 'undefined'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> wf_collect = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&system<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nat = 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> ntyp = 2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> noncolin = .false.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> lspinorb = .false.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> ecutwfc = 100<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> occupations = 'fixed'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nspin = 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nosym = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> noinv = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> lda_plus_u=.true., lda_plus_u_kind=1, Hubbard_U(1)=4.0, Hubbard_J(1,1)=0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&electrons<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> conv_thr = 1.1d-8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> mixing_beta = 0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> electron_maxstep = 3000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> startingwfc = 'atomic+random'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> diagonalization = 'david'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&ions<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Th 232.038 Th_sr.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">O 15.9994 O_nr.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">CELL_PARAMETERS bohr<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 5.2942567105814797 5.2942567105814797 0.0000000000000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 5.2942567105814797 0.0000000000000000 5.2942567105814797
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 0.0000000000000000 5.2942567105814797 5.2942567105814797
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">ATOMIC_POSITIONS crystal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Th 0.0000000000 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">O 0.2500000000 0.2500000000 0.2500000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">O 0.7500000000 0.7500000000 0.7500000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">K_POINTS automatic<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">6 6 6 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">nscf.in<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&control<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> calculation = 'nscf'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> prefix = 'system'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> pseudo_dir = '/home/my_directories/'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> outdir = './Out'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> wfcdir = 'undefined'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> wf_collect = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&system<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nat = 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> ntyp = 2<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> noncolin = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> lspinorb = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> ecutwfc = 100<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> occupations = 'fixed'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nspin = 1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nosym = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> noinv = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> nbnd = 300<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> lda_plus_u=.true., lda_plus_u_kind=1, Hubbard_U(1)=4.0, Hubbard_J(1,1)=0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&electrons<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> conv_thr = 1.1d-8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> mixing_beta = 0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> electron_maxstep = 3000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> startingwfc = 'atomic+random'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> diagonalization = 'david'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">&ions<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Th 232.038 Th_fr.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">O 15.9994 O_fr.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">CELL_PARAMETERS bohr<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 5.2942567105814797 5.2942567105814797 0.0000000000000000
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 5.2942567105814797 0.0000000000000000 5.2942567105814797
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 0.0000000000000000 5.2942567105814797 5.2942567105814797
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">ATOMIC_POSITIONS crystal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Th 0.0000000000 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">O 0.2500000000 0.2500000000 0.2500000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">O 0.7500000000 0.7500000000 0.7500000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">K_POINTS crystal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 216<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 0.2083333333E-01 0.4166666667E-01 0.6250000000E-01 0.00462962963<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 0.2083333333E-01 0.4166666667E-01 0.2291666667E+00 0.00462962963<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"> 0.2083333333E-01 0.4166666667E-01 0.3958333333E+00 0.00462962963<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Sergei Butorin<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b>From:</b> users [mailto:users-bounces@lists.quantum-espresso.org]
<b>On Behalf Of </b>Timrov Iurii<br>
<b>Sent:</b> Friday, 14 August 2020 11:42<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Error of read_scf routine while reading ldaU ns<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p><span style="color:black">Dear Sergei,<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">> posting the input files would not help much</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">Well, for me it would help. Otherwise it is difficult/impossible to guess what exactly you are doing. For example, see my comments below.<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">> 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.</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">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?<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">> 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’.</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">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...<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">> Where is the read_scf routine located?</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">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<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">> Are ldaU ns (occupancies) written in the occup.txt file in the outdir directory?</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">ns is written to </span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">occup.txt</span><span style="color:black">, but it is located in the temporary directory (defined in your input via "outdir")<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">> If so, how can the sequence of the numbers in that file be interpreted?</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">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<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:black">> What is the possible reason for this error?</span><span style="color:black"><o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">Without understanding what exactly you are doing (= looking at your input and output files), personally I cannot answer this question.<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">HTH<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
<p><span style="color:black">Greetings,<o:p></o:p></span></p>
<p><span style="color:black">Iurii<o:p></o:p></span></p>
<p><span style="color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">STI - IMX - THEOS and NCCR - MARVEL</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">Swiss Federal Institute of Technology Lausanne (EPFL)</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of Sergei Butorin <<a href="mailto:sergei.butorin@physics.uu.se">sergei.butorin@physics.uu.se</a>><br>
<b>Sent:</b> Friday, August 14, 2020 11:13:23 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Error of read_scf routine while reading ldaU ns</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"> <o:p></o:p></span></p>
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<p class="MsoNormal"><span style="color:#1F497D">Dear Iurii,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">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.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Best regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D">Sergei Butorin<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:#1F497D"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b>From:</b> users [<a href="mailto:users-bounces@lists.quantum-espresso.org">mailto:users-bounces@lists.quantum-espresso.org</a>]
<b>On Behalf Of </b>Timrov Iurii<br>
<b>Sent:</b> Thursday, 13 August 2020 20:13<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> Re: [QE-users] Error of read_scf routine while reading ldaU ns<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p><span style="font-family:"Calibri",sans-serif;color:black">Dear Sergei,<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black">Can you provide please the input files of your calculations? This will help us to understand better what is the problem.<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black">Greetings,<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black">Iurii<o:p></o:p></span></p>
<p><span style="font-family:"Calibri",sans-serif;color:black"><o:p> </o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">STI - IMX - THEOS and NCCR - MARVEL</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">Swiss Federal Institute of Technology Lausanne (EPFL)</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times",serif;color:gray">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</span><span style="font-size:12.0pt;color:black"><o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;color:black"><a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a><o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="color:black">From:</span></b><span style="color:black"> users <<a href="mailto:users-bounces@lists.quantum-espresso.org">users-bounces@lists.quantum-espresso.org</a>> on behalf of Sergei Butorin <<a href="mailto:sergei.butorin@physics.uu.se">sergei.butorin@physics.uu.se</a>><br>
<b>Sent:</b> Thursday, August 13, 2020 8:04:42 PM<br>
<b>To:</b> <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br>
<b>Subject:</b> [QE-users] Error of read_scf routine while reading ldaU ns</span><span style="font-size:12.0pt;font-family:"Times New Roman",serif">
<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif"> <o:p></o:p></span></p>
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<p class="MsoNormal">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’.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">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?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Best regards,<o:p></o:p></p>
<p class="MsoNormal">Dr. Sergei Butorin<o:p></o:p></p>
<p class="MsoNormal">Uppsala University<o:p></o:p></p>
<p class="MsoNormal">Sweden<o:p></o:p></p>
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