[Pw_forum] Scf can converge, But Band can not converge
Hi, you can make confirmation of your guess by checking the outdir you set in the input file. And please give your affiliation. regards, On Sun, Dec 7, 2008 at 6:56 PM, Weiguang Chen wrote: > Thank you all. > I have fixed the problem by restarting it completely( create a new > fold) . I guess the temp files are changed in nscf running when I stop > the calculation manually. So PWscf can not find the complete temp > files when I run nscf again. > > ChenWeiguang > > On Sun, Dec 7, 2008 at 4:40 PM, vega lew wrote: > > > > > from davcio : error #10 > > > error while reading from file > > > > I used to encounter this problem during the nscf calculation. I solve the > problem by adding the " wf_collect=.true." in the scf input file. Then make > sure the prefix and outdir the same as the scf during the nscf calculations. > > > > hope helps > > > > vega > > > > On Sun, Dec 7, 2008 at 2:12 AM, Eyvaz Isaev > wrote: > >> > >> Dear Weiguang, > >> > >> --- On Sat, 12/6/08, Weiguang Chen wrote: > >> > >> Actually, there are 2 issues from your question. > >> > >> 1. > >> > c_bands: 1 eigenvalues not converged > >> > >> This one is harmless, and it is not connected with the message you > obtained. For this one please read Users Guide, Troubleshooting. > >> > >> 2. > >> > from davcio : error #10 > >> > error while reading from file > >> > >> As you can see the program tells you that something is wrong with > inut/output files, as corrupted files, full disk. etc. > >> So, you can restart your job. If the error still exists, check whether > your hard disk is full or you do not share a filname. > >> > >> Please provide your affiliation. > >> > >> Bests, > >> Eyvaz. > >> > >> --- > >> Prof. Eyvaz Isaev, > >> Theoretical Physics Department, Moscow State Institute of Steel & > Alloys, Russia, > >> Department of Physics, Chemistry, and Biology (IFM), Linkoping > University, Sweden > >> Condensed Matter Theory Group, Uppsala University, Sweden > >> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > >> > >> > >> - > >> > >> > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > > > == > > Vega Lew ( weijia liu) > > PH.D Candidate in Chemical Engineering > > State Key Laboratory of Materials-oriented Chemical Engineering > > College of Chemistry and Chemical Engineering > > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > > > ** > > Email: vegalew at gmail.com > > Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, > Nanjing, Jiangsu, China > > > ** > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Best Wishes > ChenWeiguang > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081207/a6b931dc/attachment.htm
[Pw_forum] Scf can converge, But Band can not converge
Thank you all. I have fixed the problem by restarting it completely( create a new fold) . I guess the temp files are changed in nscf running when I stop the calculation manually. So PWscf can not find the complete temp files when I run nscf again. ChenWeiguang On Sun, Dec 7, 2008 at 4:40 PM, vega lew wrote: > > > from davcio : error #10 > > error while reading from file > > I used to encounter this problem during the nscf calculation. I solve the > problem by adding the " wf_collect=.true." in the scf input file. Then make > sure the prefix and outdir the same as the scf during the nscf calculations. > > hope helps > > vega > > On Sun, Dec 7, 2008 at 2:12 AM, Eyvaz Isaev wrote: >> >> Dear Weiguang, >> >> --- On Sat, 12/6/08, Weiguang Chen wrote: >> >> Actually, there are 2 issues from your question. >> >> 1. >> > c_bands: 1 eigenvalues not converged >> >> This one is harmless, and it is not connected with the message you obtained. >> For this one please read Users Guide, Troubleshooting. >> >> 2. >> > from davcio : error #10 >> > error while reading from file >> >> As you can see the program tells you that something is wrong with >> inut/output files, as corrupted files, full disk. etc. >> So, you can restart your job. If the error still exists, check whether your >> hard disk is full or you do not share a filname. >> >> Please provide your affiliation. >> >> Bests, >> Eyvaz. >> >> --- >> Prof. Eyvaz Isaev, >> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, >> Russia, >> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, >> Sweden >> Condensed Matter Theory Group, Uppsala University, Sweden >> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com >> >> >> - >> >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > == > Vega Lew ( weijia liu) > PH.D Candidate in Chemical Engineering > State Key Laboratory of Materials-oriented Chemical Engineering > College of Chemistry and Chemical Engineering > Nanjing University of Technology, 210009, Nanjing, Jiangsu, China > ** > Email: vegalew at gmail.com > Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, > Jiangsu, China > ** > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Best Wishes ChenWeiguang
[Pw_forum] Scf can converge, But Band can not converge
> from davcio : error #10 > error while reading from file I used to encounter this problem during the nscf calculation. I solve the problem by adding the " wf_collect=.true." in the scf input file. Then make sure the prefix and outdir the same as the scf during the nscf calculations. hope helps vega On Sun, Dec 7, 2008 at 2:12 AM, Eyvaz Isaev wrote: > Dear Weiguang, > > --- On Sat, 12/6/08, Weiguang Chen wrote: > > Actually, there are 2 issues from your question. > > 1. > > c_bands: 1 eigenvalues not converged > > This one is harmless, and it is not connected with the message you > obtained. For this one please read Users Guide, Troubleshooting. > > 2. > > from davcio : error #10 > > error while reading from file > > As you can see the program tells you that something is wrong with > inut/output files, as corrupted files, full disk. etc. > So, you can restart your job. If the error still exists, check whether your > hard disk is full or you do not share a filname. > > Please provide your affiliation. > > Bests, > Eyvaz. > > --- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > - > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- == Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ** -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081207/b870c8b1/attachment.htm
[Pw_forum] Scf can converge, But Band can not converge
Dear Weiguang, --- On Sat, 12/6/08, Weiguang Chen wrote: Actually, there are 2 issues from your question. 1. > c_bands: 1 eigenvalues not converged This one is harmless, and it is not connected with the message you obtained. For this one please read Users Guide, Troubleshooting. 2. > from davcio : error #10 > error while reading from file As you can see the program tells you that something is wrong with inut/output files, as corrupted files, full disk. etc. So, you can restart your job. If the error still exists, check whether your hard disk is full or you do not share a filname. Please provide your affiliation. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com -
[Pw_forum] Scf can converge, But Band can not converge
Hi, I am a pwscf newbie, i want to get a band structure. Firstly, i have done the scf calculation,and it can be converged well, but the next step band calculation, the following information show: Band Structure Calculation Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged %% from davcio : error #10 error while reading from file %% stopping ... What's the probably problem?How can i do? Thanks -- Best Wishes ChenWeiguang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081206/77ef17d0/attachment.htm
