Re: [Wien] error in Fermi
The problem is resolved by increasing the number of k-points from 1 to 4 with regards, On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien < wien@zeus.theochem.tuwien.ac.at> wrote: > 02.10.2023 09:49, shamik chakrabarti wrote: > > at the 4th iteration it shows an > > error as below; > > " 'FERMI' - INTEGRATION FAILED.STOP IN DOS > > 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 > > Program couldn't find one electron that maybe has too high energy. > Maybe you have some unusual system, or some error, wrong lattice > parameter, ghostbands? Or you calculate excited state and has removed > one electron from case.in2, case.inm? > Without details it hard to say. > > Best regards > Lyudmila Dobysheva > -- > http://ftiudm.ru/content/view/25/103/lang,english/ > Institute of Physics and Technology, > Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. > 426000 Izhevsk Kirov str. 132 > Russia > --- > Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) > Skype: lyuka18 (office), lyuka17 (home) > E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) > > ___ > 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. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] error in Fermi
02.10.2023 09:49, shamik chakrabarti wrote: at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 Program couldn't find one electron that maybe has too high energy. Maybe you have some unusual system, or some error, wrong lattice parameter, ghostbands? Or you calculate excited state and has removed one electron from case.in2, case.inm? Without details it hard to say. Best regards Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] error in Fermi
Dear Wien2k users, I am running SCF for a 64 atomic cell spinel with spin polarization and GGA. However at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 The simulation has been stopped at the 4th cycle showing the above error, Looking forward to your suggestions. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Error in Fermi surface for GGA+U+SOC calculations
I tried the files you sent me. When I click on the "ErrorInfo" button, it gives me: At line 125 of file wn_readbakgegn.f (unit = 8, file = 'case.outputkgen') Fortran runtime error: Bad integer for item 1 in list input Based on the XCrySDen mailing list post for that error at: http://www.democritos.it/pipermail/xcrysden/2015-December/001788.html It looks like the "weights of k-points" and sum of the "NUMBER OF K-POINTS" should match. However, when I look at your case.outputkgen, it look like their are 126 "weights of k-points". Your case.output1up seems to have 152 when the multiple "NUMBER OF K-POINTS" lines are summed together (instead of the matching 126). Maybe more case.outputso_* files were produced at some point in your calculation. So you maybe doing a cat of too many case.outputso_* files. For example, if you had case.outputso_1 ... case.outputso_10 giving 152. It may be that only case.outputso_1 ... case.outputso_8 should be combined using cat to get 126 in case.output1up. The case.outputso_9 and case.outputso_10 giving a sum of 26 for "NUMBER OF K-POINTS" may be from some other calculation at some point. On 8/13/2018 11:14 AM, Anup Shakya wrote: Dear Prof. Blaha, Sorry to disturb you again. I have followed all the steps as suggested by you. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p I have concatenated all the case.output files into a single file case.output1up then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicked Render Fermi surface. I still get an error ERROR: while executing exec/usr/lib/xcrysden/wn_readbakgen bakgen.def I created a new directory and performed the calculations from scratch again but still the error persists. I have done non magnetic GGA+SOC+U calculations. Does the command change for this type of calculations. I would be grateful to you if you could suggest me where I went wrong. I did search the previous posts but its not helpful for this problem. Anup Pradhan Sakhya ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Does your structure for this SO+U case allow a shifted k-mesh [1]? If so, make sure during "x kgen" that you selected the non-shifted k-mesh as the XCrySDen website [2] says: "File-->Open WIEN2k ...-->Fermi Surface Pops-up a task window for Fermi surface creation. After several steps the Fermi surface is hopefully drawn as 3D isosurface. This feature is EXPERIMENTAL, please be careful !!! So far it was tested on a few spin non-polarized and spin-polarized systems. (Currently the *shift of the k-mesh is not allowed*.)" As I recall, serial case.outputso file used with the XCrySDen fermi surface program ran fine [3]. So likely it will run fine too when the parallel outputso files are combined: cat case.outputso_1 case.outputso_2 ... > case.output1up Previously, you mentioned that SO (without U) ran fine. I would anticipate differences in values in the files, but likely formatting of the files would be the same. Have you compared the formatting of case.output1up file between the SO (without U) and SO+U calculations. Any differences? XCrySDen 1.5.60 might have to patched if you are using too many k-points or bands [5, 6]. Any error messages in the file case.outputbaup? If you need further help, can you send a link to the SO+U files for the case below to the mailing list (or to my personal email)? I believe at least the files case.struct, case.klist, case.clmdn, case.outputkgen, and case.output1up are needed to open and execute "Render Fermi Surface" in XCrySDen. [1] http://susi.theochem.tuwien.ac.at/reg_user/faq/kgen.html [2] http://www.xcrysden.org/doc/wien.html#fermi [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02058.html [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17831.html [5] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15219.html [6] http://www.democritos.it/pipermail/xcrysden/2015-October/001753.html On 8/13/2018 11:14 AM, Anup Shakya wrote: Dear Prof. Blaha, Sorry to disturb you again. I have followed all the steps as suggested by you. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p I have concatenated all the case.output files into a single file case.output1up then performed x lapw2 -so -fermi -up -p, opened xcrysden and clicked Render Fermi surface. I still get an error ERROR: while executing exec/usr/lib/xcrysden/wn_readbakgen bakgen.def I created a new directory and performed the calculations from scratch again but still the error persists. I have done non magnetic GGA+SOC+U calculations. Does the command change for this type of calculations. I would be grateful to you if you could suggest me where I went wrong. I did search the previous posts but its not helpful for this problem. Anup Pradhan Sakhya ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Probably a trivial error in my instructions: In a spin-polarized case the concatenation must of course go into case.output1up On 08/13/2018 11:32 AM, Anup Shakya wrote: Dear Prof Blaha, Thank you for the reply. I have done the following steps and still the error persists. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p Then I have concatenated all the case.outputso_* files (all the 72 case.output files) into a single case.output1 file. then performed x lapw2 -so -fermi -up -p After that I opened xcrysden and clicked Render Fermi surface, but then I get an error ERROR:while executing wn_readbands program !!! Error message: STOP OPEN FAILED. I have tried multiple times but still not able to solve the error. For GGA+SOC without U, I have been able to plot the fermi surface, but with GGA+SOC+U I am having problems. Please provide some suggestions. Sincerely, Anup Pradhan Sakhya ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Dear Prof Blaha, Thank you for the reply. I have done the following steps and still the error persists. x lapw1 -up -p x lapw1 -dn -p x lapwso -orb -up -p Then I have concatenated all the case.outputso_* files (all the 72 case.output files) into a single case.output1 file. then performed x lapw2 -so -fermi -up -p After that I opened xcrysden and clicked Render Fermi surface, but then I get an error ERROR:while executing wn_readbands program !!! Error message: STOP OPEN FAILED. I have tried multiple times but still not able to solve the error. For GGA+SOC without U, I have been able to plot the fermi surface, but with GGA+SOC+U I am having problems. Please provide some suggestions. Sincerely, Anup Pradhan Sakhya ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Almost everything is wrong. We have described this in detail only a few weeks before. You must search the mailing list. x lapw1 -orb -up -p x lapw1 -orb -dn -p x lapwso -orb -up -p This would "double count" the orbital potential. In spin-orbit calculations -orb switch MUST be added ONLY in the lapwso step. cp case.outputso_1 case.outputso_1...> case.output1 I don't know which kind of parallel calculation you did. But when it is k-parallel, you need to concatenate ALL outputsoup_* files into a single file: Do a ls -rtals after the lapwso step. What are the names of the files that have been created. Of course, ALL outputso_* files must be taken. cat case.outputso_1 case.outputso_2 ... > case.output1 x lapw2 -so -fermi -p This is missing a -up -so switch. How should lapw2 know that you are doing spin-polarized and with spin-orbit otherwise ?? But then I am getting an error Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' - filename: case.vsp 'LAPW2' - status: old form: formatted I have a doubt on the steps that I have performed. Please suggest me what mistake I have done. Sincerely, Anup Pradhan Sakhya ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ 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] Error in Fermi surface for GGA+U+SOC calculations
Dear All, I am having problems in calculating the Fermi surface of a system using GGA+SOC+U. I have calculated DOS and band structure and the calculations were fine. For Fermi surface calculations I performed the following steps: x kgen x lapw1 -orb -up -p x lapw1 -orb -dn -p x lapwso -orb -up -p cp case.outputso_1 case.outputso_1...> case.output1 x lapw2 -so -fermi -p But then I am getting an error Error in LAPW2 'LAPW2' - can't open unit: 18 'LAPW2' -filename: case.vsp 'LAPW2' - status: old form: formatted I have a doubt on the steps that I have performed. Please suggest me what mistake I have done. Sincerely, Anup Pradhan Sakhya ___ 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] Error in fermi energy of graphene
Approximately, the Fermi energy must be about -0.056 Ry in correct conditions, but I obtain -0.088 Ry. The arbitrariness of Ef is dicussed in FAQ: http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html I would suggest not to be concerned about the value of Ef at all, as long as the band structure is OK. Instead, please make sure that your k-mesh includes the Dirac points. (Perhaps you need an non-shifted mesh). Oleg ___ 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] Error in fermi energy of graphene
Hello Professor I am running wien version 2009 and 2013 on Centos 5.6 operating system and ifort 11.1 compiler. My purpose is calculating electronic and optical properties of graphene, My structure details are: a= b= 2.46, c=10, space group =H, alpha=beta=90 and gamma=120 C1=0.333, 0.666, 0.5 C2=0.666, 0.333, 0.5 My input file are: Separating energy = -6 Ry, RKmax=8, Gmax=14, kpoint=800, -cc 0.0001 convergence But I can't obtain correct data for Fermi energy which the Fermi energy is situated in valence band. Approximately, the Fermi energy must be about -0.056 Ry in correct conditions, but I obtain -0.088 Ry. What is problem in your opinion? -- *Sincerely Yours* Jaafar Jalilian *Senior Researcher* *Young Researchers and Elite Club, Islamic Azad University, Kermanshah, Iran.* ___ 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
