Re: [QE-users] qe-6.4: problem with fs.x
Dear Mr Giannozzi, Thank you for you reply and sincerely apologize for the wrong guess I have made.The problem appears with qe-6.4 compiled with intel v. 11 as well as with the one comming from Parallel Studio 2017. It does not appear with qe-6.3 compiled on the same machines. My example input files (problem appears also with other, more realistic inputs) are as follows: scf.in: calculation='scf' restart_mode='from_scratch', prefix='Nb', pseudo_dir = '/home/student3/qe/qe-6.0/pseudo/', outdir='./tmp_dir/' / ibrav= 3, celldm(1)=6.250946058252, nat= 1, ntyp= 1, ecutwfc =50, ecutrho=600, occupations="smearing", smearing="m-v", degauss=0.02 / conv_thr = 1.0e-11 mixing_beta = 0.7 / ATOMIC_SPECIES Nb 92.906 Nb.pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS Nb 0.00 0.00 0.00 K_POINTS automatic 4 4 4 0 0 0 dos.in calculation='nscf' restart_mode='from_scratch', prefix='Nb', pseudo_dir = '/home/student3/qe/qe-6.0/pseudo/', outdir='./tmp_dir/' / ibrav= 3, celldm(1)=6.250946058252, nat= 1, ntyp= 1, ecutwfc =50, ecutrho=600, occupations="tetrahedra" / conv_thr = 1.0e-11 mixing_beta = 0.7 / ATOMIC_SPECIES Nb 92.906 Nb.pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS Nb 0.00 0.00 0.00 K_POINTS automatic 4 4 4 0 0 0 fs.in outdir='./tmp_dir/' prefix='Nb' / Firstly I am running mpirun -np 4 pw.x scf.out and I can grep Fermi energy from *xml files: [student3 qe4]$ grep fermi tmp_dir/* tmp_dir/Nb.xml: 6.529259765371975e-1> Then I am running mpirun -np 4 pw.xdos.out and now I cannot see the Fermi energy in *xml: [student3 qe4]$ grep fermi tmp_dir/*(nothing appears) But for sure the Fermi energy is computed in nscf cycle, because I can grep it from dos.out file: [student3 qe4]$ grep Fermi * dos.out: the Fermi energy is18.0671 ev scf.out: the Fermi energy is17.7670 ev As I mentioned before, after running mpirun -np 4 fs.xfs.out I see in the fs.out file the line: 1 bands found crossing Ef =0.00 When I changed the fermisurface.f90 such that it is reading Fermi energy from dos.out, then the program fs.x works very well (in agreement with the results obtained with qe-6.3). I would like to thank you for your help in advance. Best regards, Sylwia >>> 03/16/19 12:02 PM >>> Send users mailing list submissions to users@lists.quantum-espresso.org To subscribe or unsubscribe via the World Wide Web, visit https://lists.quantum-espresso.org/mailman/listinfo/users or, via email, send a message with subject or body 'help' to users-requ...@lists.quantum-espresso.org You can reach the person managing the list at users-ow...@lists.quantum-espresso.org When replying, please edit your Subject line so it is more specific than "Re: Contents of users digest..." Today's Topics: 1. Negatively charged isolated molecule (Ernane de Freitas Martins) 2. qe-6.4: problem with fs.x (Sylwia Golab) 3. Re: Negatively charged isolated molecule (Giuseppe Mattioli) 4. Re: Negatively charged isolated molecule (Ernane de Freitas Martins) 5. Re: Negatively charged isolated molecule (Michal Krompiec) 6. Re: How to calculate water molecule energy at large cell size? (Paolo Giannozzi) 7. Re: qe-6.4: problem with fs.x (Paolo Giannozzi) 8. Re: Negatively charged isolated molecule (Nattino Francesco) 9. How can read constant velocity from input file when restart_mode= 'restart' (=?ISO-8859-1?B?THUgSGFpbGluIA==?=) -- Message: 1 Date: Fri, 15 Mar 2019 13:54:49 -0300 From: Ernane de Freitas Martins To: users@lists.quantum-espresso.org Subject: [QE-users] Negatively charged isolated molecule Message-ID: Content-Type: text/plain; charset="utf-8" Hello, I'm experiencing a problem to run a negatively charge molecule in quantum espresso. The system is CO32-. I try both vacuum and solvated (environ) calculations. The solvated one works fine. The problem is the calculation in vacuum. It never give the first ionic step because the SCF accuracy never reaches the convence criterion. I tried many different solutions (increase cutoffs and box size, use assume isolated, decreasing and changing the mixing scheme and etc) and nothing works. The unique calculation that works fine for vacuum is the one with a box size of 7.9 x 7.9 x 7.9 A. I really don't understand why it only works for this specific box size. I ran several other charged systems (+1, +2 and -1 total charge) and all of them worked fine. The problem appears for -2 total charge in vacuum. Would some of you kindly help me in this? Cheers, Dr. Ernane de Freitas Martins Postdoctoral researcher IF - USP S?o Paulo, SP - Brazil -- next part -- An HTML attachment was scrubbed... URL: -
[QE-users] qe-6.4: problem with fs.x
Dear all, the program fs.x in the qe-6.4 package gives me a messages: Message from routine pw_readschema_file: failed retrieving input info from xml file, please check it and: 1 bands found crossing Ef =0.00 so it cannot read Fermi energy. As far as I understand, the problem is, that in the 6.4 version of qe the line ... has been removed from tmp_dir/case.xml as well as from tmp_dir/case.save/data-file-schema.xml files. Also I cannot find any other information about Fermi energy in these *.xml files. Does anyone know how to workaround this problem? Regards,Sylwia ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [Pw_forum] Restart from previous run
Dear Mr Paulatto and Mr Gianozzi, thank you for your replies. In example with Force Theorem there are fully-relativistic nscf calculations based on scalar-relativistic scf calculations. As far as I know, scf potential should be also calculated with SOC to get correct potential. Am I wrong? I tried to use the 'filepot' parameter and it seems to work (e.g. I did not get errors), but with this parameter the scf cycle was only of 1 iteration shorter than "normal" scf cycle with SOC. Best wishes, Sylwia -- Message: 7 Date: Wed, 7 Feb 2018 21:58:01 +0100 From: Paolo Giannozzi Subject: Re: [Pw_forum] Restart from previous run To: PWSCF Forum Message-ID: Content-Type: text/plain; charset="utf-8" On Wed, Feb 7, 2018 at 8:13 PM, Lorenzo Paulatto wrote: > 1) when one want to include SOC. It would be great if one could start > > from potential already calculated without SOC instead of potential of > > free atoms. Is it possible just by mode 'restart'? > > no > It might be actually possible. Something similar is used in one of the examples (PP/examples/ForceTheorem_example) > but increasing the number of k-points may increase the number of plane > waves, which would break reading the potential in G-space. > actually it is the charge density that is read. The G-vector grid for the charge density should not depend upon the number of k-points. If I remember correctly the new file format writes in G-space, the old one > used real space, but I'm not 100% sure. > correct Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20180207/da192696/attachment-0001.html ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Restart from previous run
Dear users, I wonder if it is possible to start scf calculations with pw.x from previous run? It is needed in at least two cases: 1) when one want to include SOC. It would be great if one could start from potential already calculated without SOC instead of potential of free atoms. Is it possible just by mode 'restart'? 2) when one want to start calculations on denser k-points grid. Here we cannot use 'restart' mode, because the number of K000... dirs is different. Is there an another way to start calculations eg. on grid consisted of 24^3 kpoints with potential calculated on 12^3? Thank you in advance, Sylwia Golab ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] fully-relativistic electron-phonon calculations with ph.x
Dear all, I wrote a message here a few days ago, but I didn't get reply, so I would like to ask again... Is it possible to calculate fully-relativistic (with spin-orbit coupling) electron-phonon interactions with ph.x? I have doubts, because in phonon.f90 file (I've attached piece of this file below) there is an information that electron-phonon calculations in fully-relativistic case are not implemented. On the other hand, when I tried to calculate electron-phonon interactions in Pb with SOC, I didn't get any error/warning. Thanks in advance, Sylwia ! ! ... This is the main driver of the phonon code. ! ... It reads all the quantities calculated by pwscf, it ! ... checks if some recover file is present and determines ! ... which calculation needs to be done. Finally, it calls do_phonon ! ... that does the loop over the q points. ! ... Presently implemented: ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4] ! ... dynamical matrix (q=0)NC [5], US [5], PAW [4] ! ... dielectric constant NC [5], US [5], PAW [3] ! ... born effective chargesNC [5], US [5], PAW [3] ! ... polarizability (iu) NC [2], US [2] ! ... electron-phonon NC [3], US [3] ! ... electro-optic NC [1] ! ... raman tensor NC [1] ! ! NC = norm conserving pseudopotentials ! US = ultrasoft pseudopotentials ! PAW = projector augmented-wave ! [1] LDA, ! [2] [1] + GGA, ! [3] [2] + LSDA/sGGA, ! [4] [3] + Spin-orbit/nonmagnetic, ! [5] [4] + Spin-orbit/magnetic (experimental when available) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] ph.x - electron-phonon + soc
Hello, in phonon.f90 file (I've attached piece of this file below) there is an information that electron-phonon calculations in fully-relativistic case are not implemented. On the other hand, when I tried to calculate electron-phonon interactions in Pb with SOC, I didn't get any error/warning. Thus is it possible to calculate fully-relativistic electron-phonon interactions with ph.x? Thanks in advance, Sylwia ! ! ... This is the main driver of the phonon code. ! ... It reads all the quantities calculated by pwscf, it ! ... checks if some recover file is present and determines ! ... which calculation needs to be done. Finally, it calls do_phonon ! ... that does the loop over the q points. ! ... Presently implemented: ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4] ! ... dynamical matrix (q=0)NC [5], US [5], PAW [4] ! ... dielectric constant NC [5], US [5], PAW [3] ! ... born effective chargesNC [5], US [5], PAW [3] ! ... polarizability (iu) NC [2], US [2] ! ... electron-phonon NC [3], US [3] ! ... electro-optic NC [1] ! ... raman tensor NC [1] ! ! NC = norm conserving pseudopotentials ! US = ultrasoft pseudopotentials ! PAW = projector augmented-wave ! [1] LDA, ! [2] [1] + GGA, ! [3] [2] + LSDA/sGGA, ! [4] [3] + Spin-orbit/nonmagnetic, ! [5] [4] + Spin-orbit/magnetic (experimental when available) ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
