Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. As I said before, you also need to recompile lapw2, lapwso and nmr. The real problem was the used cut off energy of -11 Ry in init_lapw. That introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors in the first two loops. After using the default value of -6 Ry for core / valence separation, scf cycles converge without QTL-B errors and the x_nmr initializations starts with less atomic orbitals and the calculations (x_nmr -p) no longer produces forrtl I/O errors. Yes, such a low E-cut is dangerous and only necessary if you have extremely small spheres. Note: Sometimes it is better to use -ecut 0.999 (or similar). This would not use the energy as core/valence separation, but the amount of charge inside the sphere for each orbital. In particular for 5d elements this is useful as it can put the 4f states into core, but lower energy 5p states remain valence. Thanks again for the help! Best regards, Michael Fechtelkord Am 12.11.2023 um 23:28 schrieb Peter Blaha: Once I've seen your in1 file, the solution is probably very simple: I did not know that you included the 4f states of Tl (near -8 Ry) as valence. The nmr code constructs by default NMR-local orbitals up to "l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in the regular case.in1 While this is possible, it requires to recompile lapw1/2,nmr with a modified parameter LOMAX =4 (param.inc in lapw1, in other codes in modules - do a search). This is necessary if you handle 4f elements or early 5d metals, however, I very much doubt that it is a good idea to include the 4f states for Tl (with RMT=2.5) as valence. I would not use -ecut -11. All it produces is noise as the 4f convergence can be quite problematic and SO effects might be of importance. Best regards Peter Blaha Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord: Lieber Herr Blaha, schon mal vorab herzlichen Dank für die schnelle Hilfe auch am Wochenende. Anbei die gewünschten Daten und folgendermaßen bin ich vorgegangen: im Verzeichnis TlF3 1) cif2struct TlF3.cif 2) Kontrolle und Nachbearbeitung mit struct generator in w2web 3) rmt gesetzt mit 0% Reduktion in w2web struct Generator (set automatically RMT and continue editing) 4) Structfile abgeschlossen (save file and cleanup) Weiter im Terminalfenster: 5) init_lapw -b -rkmax 7 -numk 1000 -ecut -11 (endete mit ok) 6) run_lapw -p -ec 0.0001 -cc 0.0001 (konvergierte nach ca. 13 Zyklen) 7) save_lapw TlF3_pbe_rkmax_7_numk_1000_ecut_11_cc_0001 8) x kgen auf 1 k points (habe es auch mit weniger probiert, daran liegt es wohl nicht) 9) x_nmr_lapw -mode in1 10) x_nmr_lapw -p Ich hänge auch das cif File und das machines File der Vollständigkeit halber an. NTMATMAX ist 4, NUME 6000, OMP_NUM_THREADS 2 Sollten Sie zusätzliche Daten benötigen, schreiben Sie mich kurz an. Viele Dank schon mal und einen guten Wochenstart wünscht Michael Fechtelkord -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Dear Prof. Blaha, I recompiled lapw1 with LOMAX = 4 but then the scf cycle fails. The real problem was the used cut off energy of -11 Ry in init_lapw. That introduces also too much orbitals in x_nmr -mode in1 and a qtl-b errors in the first two loops. After using the default value of -6 Ry for core / valence separation, scf cycles converge without QTL-B errors and the x_nmr initializations starts with less atomic orbitals and the calculations (x_nmr -p) no longer produces forrtl I/O errors. Thanks again for the help! Best regards, Michael Fechtelkord Am 12.11.2023 um 23:28 schrieb Peter Blaha: Once I've seen your in1 file, the solution is probably very simple: I did not know that you included the 4f states of Tl (near -8 Ry) as valence. The nmr code constructs by default NMR-local orbitals up to "l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in the regular case.in1 While this is possible, it requires to recompile lapw1/2,nmr with a modified parameter LOMAX =4 (param.inc in lapw1, in other codes in modules - do a search). This is necessary if you handle 4f elements or early 5d metals, however, I very much doubt that it is a good idea to include the 4f states for Tl (with RMT=2.5) as valence. I would not use -ecut -11. All it produces is noise as the 4f convergence can be quite problematic and SO effects might be of importance. Best regards Peter Blaha Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord: Lieber Herr Blaha, schon mal vorab herzlichen Dank für die schnelle Hilfe auch am Wochenende. Anbei die gewünschten Daten und folgendermaßen bin ich vorgegangen: im Verzeichnis TlF3 1) cif2struct TlF3.cif 2) Kontrolle und Nachbearbeitung mit struct generator in w2web 3) rmt gesetzt mit 0% Reduktion in w2web struct Generator (set automatically RMT and continue editing) 4) Structfile abgeschlossen (save file and cleanup) Weiter im Terminalfenster: 5) init_lapw -b -rkmax 7 -numk 1000 -ecut -11 (endete mit ok) 6) run_lapw -p -ec 0.0001 -cc 0.0001 (konvergierte nach ca. 13 Zyklen) 7) save_lapw TlF3_pbe_rkmax_7_numk_1000_ecut_11_cc_0001 8) x kgen auf 1 k points (habe es auch mit weniger probiert, daran liegt es wohl nicht) 9) x_nmr_lapw -mode in1 10) x_nmr_lapw -p Ich hänge auch das cif File und das machines File der Vollständigkeit halber an. NTMATMAX ist 4, NUME 6000, OMP_NUM_THREADS 2 Sollten Sie zusätzliche Daten benötigen, schreiben Sie mich kurz an. Viele Dank schon mal und einen guten Wochenstart wünscht Michael Fechtelkord -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Dear Prof. Blaha, thanks for the fast reply. I will try that later. Currently calculations are running. I wanted to calculate the 19F chemical shift for TlF3 just as a model compound for experimental / computational shift correlations. So it is not that important for my work. Thanks again and best regards, Michael Fechtelkord Am 12.11.2023 um 23:28 schrieb Peter Blaha: Once I've seen your in1 file, the solution is probably very simple: I did not know that you included the 4f states of Tl (near -8 Ry) as valence. The nmr code constructs by default NMR-local orbitals up to "l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in the regular case.in1 While this is possible, it requires to recompile lapw1/2,nmr with a modified parameter LOMAX =4 (param.inc in lapw1, in other codes in modules - do a search). This is necessary if you handle 4f elements or early 5d metals, however, I very much doubt that it is a good idea to include the 4f states for Tl (with RMT=2.5) as valence. I would not use -ecut -11. All it produces is noise as the 4f convergence can be quite problematic and SO effects might be of importance. Best regards Peter Blaha Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord: Lieber Herr Blaha, schon mal vorab herzlichen Dank für die schnelle Hilfe auch am Wochenende. Anbei die gewünschten Daten und folgendermaßen bin ich vorgegangen: im Verzeichnis TlF3 1) cif2struct TlF3.cif 2) Kontrolle und Nachbearbeitung mit struct generator in w2web 3) rmt gesetzt mit 0% Reduktion in w2web struct Generator (set automatically RMT and continue editing) 4) Structfile abgeschlossen (save file and cleanup) Weiter im Terminalfenster: 5) init_lapw -b -rkmax 7 -numk 1000 -ecut -11 (endete mit ok) 6) run_lapw -p -ec 0.0001 -cc 0.0001 (konvergierte nach ca. 13 Zyklen) 7) save_lapw TlF3_pbe_rkmax_7_numk_1000_ecut_11_cc_0001 8) x kgen auf 1 k points (habe es auch mit weniger probiert, daran liegt es wohl nicht) 9) x_nmr_lapw -mode in1 10) x_nmr_lapw -p Ich hänge auch das cif File und das machines File der Vollständigkeit halber an. NTMATMAX ist 4, NUME 6000, OMP_NUM_THREADS 2 Sollten Sie zusätzliche Daten benötigen, schreiben Sie mich kurz an. Viele Dank schon mal und einen guten Wochenstart wünscht Michael Fechtelkord -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Once I've seen your in1 file, the solution is probably very simple: I did not know that you included the 4f states of Tl (near -8 Ry) as valence. The nmr code constructs by default NMR-local orbitals up to "l-exception" + 1, i.e. up to l=4 when you have l=3 states listed in the regular case.in1 While this is possible, it requires to recompile lapw1/2,nmr with a modified parameter LOMAX =4 (param.inc in lapw1, in other codes in modules - do a search). This is necessary if you handle 4f elements or early 5d metals, however, I very much doubt that it is a good idea to include the 4f states for Tl (with RMT=2.5) as valence. I would not use -ecut -11. All it produces is noise as the 4f convergence can be quite problematic and SO effects might be of importance. Best regards Peter Blaha Am 12.11.2023 um 22:12 schrieb Michael Fechtelkord: Lieber Herr Blaha, schon mal vorab herzlichen Dank für die schnelle Hilfe auch am Wochenende. Anbei die gewünschten Daten und folgendermaßen bin ich vorgegangen: im Verzeichnis TlF3 1) cif2struct TlF3.cif 2) Kontrolle und Nachbearbeitung mit struct generator in w2web 3) rmt gesetzt mit 0% Reduktion in w2web struct Generator (set automatically RMT and continue editing) 4) Structfile abgeschlossen (save file and cleanup) Weiter im Terminalfenster: 5) init_lapw -b -rkmax 7 -numk 1000 -ecut -11 (endete mit ok) 6) run_lapw -p -ec 0.0001 -cc 0.0001 (konvergierte nach ca. 13 Zyklen) 7) save_lapw TlF3_pbe_rkmax_7_numk_1000_ecut_11_cc_0001 8) x kgen auf 1 k points (habe es auch mit weniger probiert, daran liegt es wohl nicht) 9) x_nmr_lapw -mode in1 10) x_nmr_lapw -p Ich hänge auch das cif File und das machines File der Vollständigkeit halber an. NTMATMAX ist 4, NUME 6000, OMP_NUM_THREADS 2 Sollten Sie zusätzliche Daten benötigen, schreiben Sie mich kurz an. Viele Dank schon mal und einen guten Wochenstart wünscht Michael Fechtelkord -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
I checked TlF3.in1_nmr and TlF3/nmr_q0/nmr_q0.in1. They are identical. The requested files and the description of what I did I will send to you directly as soon as possible. Best regards, Michael Fechtelkord Am 12.11.2023 um 18:27 schrieb Peter Blaha: I've done NMR for TlCl or TlBr previously. No problem. Is TlF3.in1_nmr and TlF3/nmr_q0/nmr_q0.in1 identical ?? Please send the struct file and the case.in1_nmr to my private email, together with a description of what you did. The error is in lapw1 when it tries to read the case.in1 file. So there should be a problem with the case.in1 file or something with your lapw1 version. Regards Am 12.11.2023 um 12:36 schrieb Michael Fechtelkord via Wien: Hello Prof. Blaha, thanks for the reply .. I did run x_nmr -mode in1. I checked the case.in1_nmr file and did not find anything suspicious. I can send the file by direct e-mail if you like. I do not want to make the messages for the mailing list unnecessary long. Best regards, Michael Fechtelkord* * * * * * *Peter Blaha* peter.blaha at tuwien.ac.at <mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20%5BWIEN2k%5D%20forrtl%20IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29&In-Reply-To=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E> /Sat Nov 11 18:26:57 CET 2023/ * Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033511.html> * Next message (by thread): [Wien] semicore band ranges too large error: for MoSi2N4 <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033514.html> * *Messages sorted by:* [ date ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/date.html#33513> [ thread ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/thread.html#33513> [ subject ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/subject.html#33513> [ author ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/author.html#33513> Did you forget to run x_nmr -mode in1 ??? The error is in lapw1, it cannot read the in1 file. All other errors re follow-up ... One needs to inspect case.in1_nmr -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email:michael.fechtelk...@ruhr-uni-bochum.de Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
I've done NMR for TlCl or TlBr previously. No problem. Is TlF3.in1_nmr and TlF3/nmr_q0/nmr_q0.in1 identical ?? Please send the struct file and the case.in1_nmr to my private email, together with a description of what you did. The error is in lapw1 when it tries to read the case.in1 file. So there should be a problem with the case.in1 file or something with your lapw1 version. Regards Am 12.11.2023 um 12:36 schrieb Michael Fechtelkord via Wien: Hello Prof. Blaha, thanks for the reply .. I did run x_nmr -mode in1. I checked the case.in1_nmr file and did not find anything suspicious. I can send the file by direct e-mail if you like. I do not want to make the messages for the mailing list unnecessary long. Best regards, Michael Fechtelkord* * * * * * *Peter Blaha* peter.blaha at tuwien.ac.at <mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20%5BWIEN2k%5D%20forrtl%20IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29&In-Reply-To=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E> /Sat Nov 11 18:26:57 CET 2023/ * Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033511.html> * Next message (by thread): [Wien] semicore band ranges too large error: for MoSi2N4 <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033514.html> * *Messages sorted by:* [ date ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/date.html#33513> [ thread ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/thread.html#33513> [ subject ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/subject.html#33513> [ author ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/author.html#33513> Did you forget to run x_nmr -mode in1 ??? The error is in lapw1, it cannot read the in1 file. All other errors re follow-up ... One needs to inspect case.in1_nmr -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email:michael.fechtelk...@ruhr-uni-bochum.de Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Hello Prof. Blaha, thanks for the reply .. I did run x_nmr -mode in1. I checked the case.in1_nmr file and did not find anything suspicious. I can send the file by direct e-mail if you like. I do not want to make the messages for the mailing list unnecessary long. Best regards, Michael Fechtelkord* * * * * * *Peter Blaha* peter.blaha at tuwien.ac.at <mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20%5BWIEN2k%5D%20forrtl%20IO%20error%20in%20x_nmr_lapw%20for%20Heavy%20metal%0A%20structures%20%28TlF3%2C%20HgF2%29&In-Reply-To=%3Cc9bc8726-daef-4af6-a684-78f67934a05c%40tuwien.ac.at%3E> /Sat Nov 11 18:26:57 CET 2023/ * Previous message (by thread): [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2) <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033511.html> * Next message (by thread): [Wien] semicore band ranges too large error: for MoSi2N4 <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/033514.html> * *Messages sorted by:* [ date ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/date.html#33513> [ thread ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/thread.html#33513> [ subject ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/subject.html#33513> [ author ] <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2023-November/author.html#33513> Did you forget to run x_nmr -mode in1 ??? The error is in lapw1, it cannot read the in1 file. All other errors re follow-up ... One needs to inspect case.in1_nmr -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email:michael.fechtelk...@ruhr-uni-bochum.de Web Page:https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Did you forget to run x_nmr -mode in1 ??? The error is in lapw1, it cannot read the in1 file. All other errors re follow-up ... One needs to inspect case.in1_nmr Am 11.11.2023 um 17:28 schrieb Michael Fechtelkord via Wien: Hello all, I got a Fortran error during the lapw 1 / lapw2 subroutines in the x_nmr_lapw script. The structures are simple (two atoms, most cubic Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in the theoretical 19F Chemical shift to compare to the experimental. The scf cycles converge after initialization (RMT reduce 0%, rkmax 7, ecut -11, 1000 k points, pbe, cc 0.0001 ec 0.0001) nmr initialization works fine with default parameters. K mesh was set to 100 k points. The I/O error is listed as follows: klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -scratch /scratch/WIEN2K/ forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.in1 Image PC Routine Line Source lapw1 004DD47E Unknown Unknown Unknown lapw1 004DC95C Unknown Unknown Unknown lapw1 0042DEBC find_nloat_ 15 find_nloat_tmp_.F lapw1 0045CF17 inilpw_ 256 inilpw.f lapw1 004617D1 MAIN__ 48 lapw1_tmp_.F lapw1 00405B4D Unknown Unknown Unknown libc-2.31.so 14D053D9E24D __libc_start_main Unknown Unknown lapw1 00405A7A Unknown Unknown Unknown 0.004u 0.004s 0:00.02 0.0% 0+0k 16+8io 1pf+0w error: command /usr/local/WIEN2K/lapw1 lapw1.def failed cd ./nmr_q0 ... x lapw2 -fermi -scratch /scratch/WIEN2K/ forrtl: severe (24): end-of-file during read, unit 30, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.energy Image PC Routine Line Source lapw2 0050D0E6 Unknown Unknown Unknown lapw2 00443014 fermi_ 48 fermi_tmp_.F lapw2 00496ED7 MAIN__ 416 lapw2_tmp_.F lapw2 00404ACD Unknown Unknown Unknown libc-2.31.so 14573490924D __libc_start_main Unknown Unknown lapw2 004049FA Unknown Unknown Unknown 0.010u 0.007s 0:00.02 50.0% 0+0k 0+320io 1pf+0w error: command /usr/local/WIEN2K/lapw2 lapw2.def failed ... lapw2 ready cd ./ ... x lcore -f TlF3 CORE END 0.023u 0.003s 0:00.02 100.0% 0+0k 0+1592io 1pf+0w lcore ready EXECUTING: /usr/local/WIEN2K/nmr -case TlF3 -mode current -green -scratch /scratch/WIEN2K/ -noco forrtl: severe (24): end-of-file during read, unit 11, file /scratch/WIEN2K/nmr_q0.vector Image PC Routine Line Source nmr 00544843 Unknown Unknown Unknown nmr 0041BA19 read_vector0_ 21 read_vector_tmp_.F nmr 00467106 make_current_ 35 make_current_tmp_.F nmr 0041B706 MAIN__ 28 nmr.f nmr 0040468D Unknown Unknown Unknown libc-2.31.so 146A73B0924D __libc_start_main Unknown Unknown nmr 004045BA Unknown Unknown Unknown stop error I don't know if the nmr routine has problems to handle the heavy atoms or I just did something wrong. Calculations with lighter atoms work well (AlF3, KAlF4, Na2AlF6 etc.) Best regards, Michael Fechtelkord -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Hello all, I got a Fortran error during the lapw 1 / lapw2 subroutines in the x_nmr_lapw script. The structures are simple (two atoms, most cubic Fm-3m) but contain heavy metal atoms like Hg or Tl. I am interested in the theoretical 19F Chemical shift to compare to the experimental. The scf cycles converge after initialization (RMT reduce 0%, rkmax 7, ecut -11, 1000 k points, pbe, cc 0.0001 ec 0.0001) nmr initialization works fine with default parameters. K mesh was set to 100 k points. The I/O error is listed as follows: klist ready nmr: klists done cd ./nmr_q0 ... x lapw1 -nmr -scratch /scratch/WIEN2K/ forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.in1 Image PC Routine Line Source lapw1 004DD47E Unknown Unknown Unknown lapw1 004DC95C Unknown Unknown Unknown lapw1 0042DEBC find_nloat_ 15 find_nloat_tmp_.F lapw1 0045CF17 inilpw_ 256 inilpw.f lapw1 004617D1 MAIN__ 48 lapw1_tmp_.F lapw1 00405B4D Unknown Unknown Unknown libc-2.31.so 14D053D9E24D __libc_start_main Unknown Unknown lapw1 00405A7A Unknown Unknown Unknown 0.004u 0.004s 0:00.02 0.0% 0+0k 16+8io 1pf+0w error: command /usr/local/WIEN2K/lapw1 lapw1.def failed cd ./nmr_q0 ... x lapw2 -fermi -scratch /scratch/WIEN2K/ forrtl: severe (24): end-of-file during read, unit 30, file /home/nmr/WIEN2k/19F_shifts_fluorides/TlF3/nmr_q0/nmr_q0.energy Image PC Routine Line Source lapw2 0050D0E6 Unknown Unknown Unknown lapw2 00443014 fermi_ 48 fermi_tmp_.F lapw2 00496ED7 MAIN__ 416 lapw2_tmp_.F lapw2 00404ACD Unknown Unknown Unknown libc-2.31.so 14573490924D __libc_start_main Unknown Unknown lapw2 004049FA Unknown Unknown Unknown 0.010u 0.007s 0:00.02 50.0% 0+0k 0+320io 1pf+0w error: command /usr/local/WIEN2K/lapw2 lapw2.def failed ... lapw2 ready cd ./ ... x lcore -f TlF3 CORE END 0.023u 0.003s 0:00.02 100.0% 0+0k 0+1592io 1pf+0w lcore ready EXECUTING: /usr/local/WIEN2K/nmr -case TlF3 -mode current -green -scratch /scratch/WIEN2K/ -noco forrtl: severe (24): end-of-file during read, unit 11, file /scratch/WIEN2K/nmr_q0.vector Image PC Routine Line Source nmr 00544843 Unknown Unknown Unknown nmr 0041BA19 read_vector0_ 21 read_vector_tmp_.F nmr 00467106 make_current_ 35 make_current_tmp_.F nmr 0041B706 MAIN__ 28 nmr.f nmr 0040468D Unknown Unknown Unknown libc-2.31.so 146A73B0924D __libc_start_main Unknown Unknown nmr 004045BA Unknown Unknown Unknown stop error I don't know if the nmr routine has problems to handle the heavy atoms or I just did something wrong. Calculations with lighter atoms work well (AlF3, KAlF4, Na2AlF6 etc.) Best regards, Michael Fechtelkord -- Dr. Michael Fechtelkord Institut für Geologie, Mineralogie und Geophysik Ruhr-Universität Bochum Universitätsstr. 150 D-44780 Bochum Phone: +49 (234) 32-24380 Fax: +49 (234) 32-04380 Email: michael.fechtelk...@ruhr-uni-bochum.de Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html