[Wien] SECLR4 - Error in lapw1
Just one more question. Do you think it is safe to do the volume and internal parameters minimization with a smaller RKMAX? Then with the optimized structure increase RKMAX and do one final calculation. If this is possible it would be great because the calculation will take much less time. Such a question cannot be answered in general. It depends on the accuracy you want to reach. Internal parameters: Very often even RKmax 4.5 (for sp-elements) gives you a reasonable internal parameters. Usually it is always good to relax first (min_lapw) with a rather small RKmax (depends on the types of atoms: 4.5 - 6) until forces are small. After this step, increase RKmax by one and run another min_lapw. In most cases, forces will be similar or only a few geometry steps with the larger RKmax are necessary. Volume opt: This is more critical with RKMax and I'd usually start with RKmax 6-7 (sp vs. d-elements). Too small RKmax leads to noisy curves, and too large volume. Again, only a 2-step procedure (first with smaller, than with larger RKmax can give you insight and security about your results. Highest precision (3 significant digits after the comma in a) requires RKmax 9-11. -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
[Wien] MAE of Co hcp
If you change the k-mesh, you need to recalculate also lapw1. However, the proper approach is to find a symmetry (usually the lower one), which accommodates both directions of the magnetization (usually you can run also the higher symmetry case with the low symmetry). Run already the non-SO calculation in this symmetry and then use only lapwso/lapw2 with the two directions in case.inso. Am 12.10.2010 05:24, schrieb Bin Shao: Dear all, I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a, respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polarized case. Then I run the program by commands x lapwso -up -p x lapw2 -c -up -p x lapw2 -c -dn -p But here comes some errors in lapw2, dnlapw2.error 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! ** testerror: Error in Parallel LAPW2 Before Co hcp, I calculated the case of Fe monolayer with the same approach, but no errors. How to deal with the problem or do I need to provide some more input files? Any suggestion will be appriciated, thank you in advance! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] MAE of Co hcp
Dear Prof. Peter Blaha, Thank you for your suggestion. So if I use the space group P1 for all the cases, it will be ok just for more cpu time. On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: If you change the k-mesh, you need to recalculate also lapw1. However, the proper approach is to find a symmetry (usually the lower one), which accommodates both directions of the magnetization (usually you can run also the higher symmetry case with the low symmetry). Run already the non-SO calculation in this symmetry and then use only lapwso/lapw2 with the two directions in case.inso. Am 12.10.2010 05:24, schrieb Bin Shao: Dear all, I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a, respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polarized case. Then I run the program by commands x lapwso -up -p x lapw2 -c -up -p x lapw2 -c -dn -p But here comes some errors in lapw2, dnlapw2.error 'FERMI' - number of k-points inconsistent when reading kgen 'FERMI' - check IN1 and KGEN files! ** testerror: Error in Parallel LAPW2 Before Co hcp, I calculated the case of Fe monolayer with the same approach, but no errors. How to deal with the problem or do I need to provide some more input files? Any suggestion will be appriciated, thank you in advance! Best regards, -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com mailto:binshao1118 at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101012/ee92a30b/attachment.htm
