[Wien] mixer error in lmbj calculations
Dear wien2k community, I faced a strange problem in lmbj calculations with WIEN2k 23.2. For an intermediate size system (57 atoms, CsPbBr slab with organic ligands and some vacuum): 1) I did structure relaxation with PBE, 2) "restored" result into another directory, 3) made a few iterations to have all files in place, initialized lmbj and run it. After about 60 iterations when the system seem to started approaching convergence the iterations failed with the message > CORE END >Mixer - Error. no feasible step small enough, check RMT and model >> stop error Which seems strange as I expected this message occurs only in the minimization procedure. I tried to remove *.broyd* files and rerun the iterations, but now the error is > changing TOT to FOR in CsPbBr3_3ML_PEA_BS.in2c > while: Badly formed number. >> stop error I have two questions: 1) Why did the error in the mixer occur and how could it had been prevented? 2) How can I continue calculations now from where it stopped? Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ 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] mixer error in lmbj calculations
You did probably previously a minimization (-min) with PBE, which did not converge or you stopped it manually. In any case, you still have in case.inm a line with: MSR1a Edit this file and change to MSR1. PS: restore the pbe structure. You made a relaxation with completely wrong forces). Am 17.05.2024 um 11:12 schrieb Nestoklon Mikhail: Dear wien2k community, I faced a strange problem in lmbj calculations with WIEN2k 23.2. For an intermediate size system (57 atoms, CsPbBr slab with organic ligands and some vacuum): 1) I did structure relaxation with PBE, 2) "restored" result into another directory, 3) made a few iterations to have all files in place, initialized lmbj and run it. After about 60 iterations when the system seem to started approaching convergence the iterations failed with the message > CORE END >Mixer - Error. no feasible step small enough, check RMT and model >> stop error Which seems strange as I expected this message occurs only in the minimization procedure. I tried to remove *.broyd* files and rerun the iterations, but now the error is > changing TOT to FOR in CsPbBr3_3ML_PEA_BS.in2c > while: Badly formed number. >> stop error I have two questions: 1) Why did the error in the mixer occur and how could it had been prevented? 2) How can I continue calculations now from where it stopped? Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ 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: +43-158801165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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] mixer error in lmbj calculations
Dear Prof. Blaha, Thank you for the answer. You are correct. I have set too tight convergence for force relaxation and stopped the calculations manually when the forces were reasonably small. I missed the fact that in this case the mixer should be changed "by hand" and the atoms in the structure will move without explicit "-min". Sincerely yours, Mikhail Nestoklon On Fri, 17 May 2024 at 12:42, Peter Blaha wrote: > You did probably previously a minimization (-min) with PBE, which did > not converge or you stopped it manually. > > In any case, you still have in case.inm a line with: MSR1a > > Edit this file and change to MSR1. > > PS: restore the pbe structure. You made a relaxation with completely > wrong forces). > > Am 17.05.2024 um 11:12 schrieb Nestoklon Mikhail: > > Dear wien2k community, > > I faced a strange problem in lmbj calculations with WIEN2k 23.2. > > For an intermediate size system (57 atoms, CsPbBr slab with organic > > ligands and some vacuum): > > 1) I did structure relaxation with PBE, > > 2) "restored" result into another directory, > > 3) made a few iterations to have all files in place, initialized lmbj > > and run it. > > > > After about 60 iterations when the system seem to started approaching > > convergence the iterations failed with the message > > > CORE END > > >Mixer - Error. no feasible step small enough, check RMT and model > > >> stop error > > > > Which seems strange as I expected this message occurs only in the > > minimization procedure. > > > > I tried to remove *.broyd* files and rerun the iterations, but now the > > error is > > > changing TOT to FOR in CsPbBr3_3ML_PEA_BS.in2c > > > while: Badly formed number. > > >> stop error > > > > I have two questions: > > 1) Why did the error in the mixer occur and how could it had been > > prevented? > > 2) How can I continue calculations now from where it stopped? > > > > Thank you in advance. > > > > Sincerely yours, > > Mikhail Nestoklon > > > > ___ > > 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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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 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] DOS with SOC
Dear all, When calculating DOS with SOC, is it correct to do x lapw2 -so -up -qtl x lapw2 -so -dn -qtl x tetra -up -so x tetra -dn -so or should we run lapwso also? Best, Gary ___ 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] [EXTERNAL] DOS with SOC
Hi Gary, You can run x lapwso -up (for spin polarized soc) before lapw2. Thanks, Jianxin From: Wien on behalf of Gary Amini Reply-To: A Mailing list for WIEN2k users Date: Friday, May 17, 2024 at 8:16 AM To: A Mailing list for WIEN2k users Subject: [EXTERNAL] [Wien] DOS with SOC Dear all, When calculating DOS with SOC, is it correct to do x lapw2 -so -up -qtl x lapw2 -so -dn -qtl x tetra -up -so x tetra -dn -so or should we run lapwso also? Best, Gary ___ 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] DOS with SOC
Dear Gary, start with lapw1 (don't forget -qtl) and then lapwso. Kind regards, Karel On Fri, 17 May 2024, Gary Amini wrote: Dear all, When calculating DOS with SOC, is it correct to do x lapw2 -so -up -qtl x lapw2 -so -dn -qtl x tetra -up -so x tetra -dn -so or should we run lapwso also? Best, Gary ___ 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] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Using your struct file I tested the gaps. The results are exactly as expected: psi11:/psi11/pblaha/test> grepline :gap '*scf' 1 in 6 files: lda.scf::GAP (global) : 0.243291 Ry = 3.310 eV (accurate value if proper k-mesh) pbe.scf::GAP (global) : 0.257682 Ry = 3.506 eV (accurate value if proper k-mesh) mbj_lda.scf::GAP (global) : 0.368924 Ry = 5.019 eV (accurate value if proper k-mesh) mbj_lda_so.scf::GAP (this spin): 0.336905 Ry = 4.584 eV (accurate value if proper k-mesh) mbj_pbe.scf::GAP (global) : 0.368926 Ry = 5.020 eV (accurate value if proper k-mesh) mbj_pbe_so.scf::GAP (this spin): 0.336901 Ry = 4.584 eV (accurate value if proper k-mesh) The lda gap is smallest, PBE a bit larger, and both mbj after lda or mbj after pbe give the same large gap. Including SO yields of course also identical gaps, which are by about 0.5 eV reduced. PS These calculations are just ewith -prec 1 PPS: make a diff of your in1 files of mbj_lda_so and mbj_pbe_so. Is Emax the same ? Am 17.05.2024 um 14:14 schrieb Yakup Boran: Dear Dr. Blaha, First of all, thank you for your time. DIS of all calculations are below. I checked the calculations again and everything seems correct to me (of course, there might be something I am missing). I also share the struct file below for more detailed information. I would appreciate it if you could take a look at it when you have a chance. -- -- 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
