[Wien] charge fluctuation
dear users I am working on Mn2NbAs compound. I set the starting spin configuration u-d-d for Mn, Zr and As respectively. When i run the program the charge fluctuates around 0.02 for more than 1000 iterations and finally do not converge (I stop it). I change all of the initial parameters like: RKmax, Rmt, k-point, mixing factor and E-cut-off several times but it dos not fix.But when i change the lattice parameter from 6.04 to 6.08 or 5.98 Angstrom the charge converged rapidly. Now what is the cause of this behavior? ___ 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] charge fluctuation problem
dear WIEN2K users I am working on Mn2NbAs compound. I can volume optimize the structure successfully and then obtain equilibrium lattice parameter. But i have a problem when i want to run the compound with the equilibrium lattice parameter. actually the charge convergence fluctuate around 0.02 and changes and after more than 250 iteration do not converge. Also i used the following command: runsp_lapw -cc 0.0001 -i 3000 -NI How could it possible that the volume optimization consisting of several isolated volume can converge but for one running program it dos not work. ___ 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] charge fluctuation
On 02.07.2015 14:22, Seyyed Amir Abbas Emami wrote: When i run the program the charge fluctuates around 0.02 for more than 1000 iterations and finally do not converge (I stop it). ... But when i change the lattice parameter from 6.04 to 6.08 or 5.98 Angstrom the charge converged rapidly. This is not clear at all, this should not occur. Nobody answers you because with information that you give it cannot be answered. Some advice: make save_lapw -d fff in these three directories (6.04, 6.08 and 5.98), then compare file after file these three fff directories. Try to find yourself the reason of different behavior. Maybe you had occasionally changed some input file. A guess: you had started this 6.04 calculation from atomic clm's, not from extrapolation of the previos calculations of 6.08 or 5.98. The calculation jumped to a distant place and now cannot find a solution. So, second advice: make clmextrapol from either 6.08, or 5.98. If you fail, send much more information. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] charge fluctuation
Thank you very much dear Lyudmila. I think your suggestion is correct. But i have a question about clmextrapol_lapw. How can i use this script. Is the below steps correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3-changing struct file (lattice parameter) 4-runsp_lapw or after step 2 i have to run initial_lapw. ___ 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] charge fluctuation
You can probably figure out how to use clmextrapol_lapw by looking at an optimize.job script: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12205.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08291.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12208.html Based on the optimize.job script in the post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00643.html It looks like the steps for a spin-polarized calculation would be: 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6- runsp_lapw On 7/3/2015 3:15 PM, Seyyed Amir Abbas Emami wrote: Thank you very much dear Lyudmila. I think your suggestion is correct. But i have a question about clmextrapol_lapw. How can i use this script. Is the below steps correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3-changing struct file (lattice parameter) 4-runsp_lapw or after step 2 i have to run initial_lapw. ___ 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] charge fluctuation
Thank you very much for your consideration.___ 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] charge fluctuation
Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6-intial_lapw 7- runsp_lapw ___ 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] charge fluctuation
Perhaps, someone with more experience using clmextrapol_lapw will comment later. It is the weekend and in some places it may be a holiday (Fourth of July weekend in the US). Though, you can probably get the answer to your question through trial and error. If you try the procedure and the scf does not converge or gives unreasonable results, then that is a good indication that it does not work. My guess is the procedure will probably work if you change the k-points or RKmax before doing 'x dstart -super'. If you searched the mailing list archive, then you already know that 'x lstart' has to be ran if the RMT sizes are changed [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02610.html ]. On 7/4/2015 10:40 AM, Seyyed Amir Abbas Emami wrote: Now i have another question. What about if i suppose to change for example RKmax or k-point or other parameter. I mean what is the procedure for running clmextrapol_lapw. Is the following sequence correct? 1- First i run the program with lattice parameter 6.08 or 6.98 2- save_lapw -d xxx 3- x dstart -super x dstart -super -up x dstart -super -dn 4- changing struct file (lattice parameter) 5- clmextrapol_lapw clmextrapol_lapw -up clmextrapol_lapw -dn 6-intial_lapw 7- runsp_lapw ___ 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] charge fluctuation
clmextrapol is only needed/used if the lattice and/or positions change. RKMAX changes require nothing. k-point sampling requires nothing except with -HF RMT changes require clminter. Best/safest is to always save the old version --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 4, 2015 15:30, "Gavin Abo" wrote: > Perhaps, someone with more experience using clmextrapol_lapw will > comment later. It is the weekend and in some places it may be a holiday > (Fourth of July weekend in the US). > > Though, you can probably get the answer to your question through trial and > error. If you try the procedure and the scf does not converge or gives > unreasonable results, then that is a good indication that it does not work. > > My guess is the procedure will probably work if you change the k-points or > RKmax before doing 'x dstart -super'. If you searched the mailing list > archive, then you already know that 'x lstart' has to be ran if the RMT > sizes are changed [ > https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02610.html > ]. > > On 7/4/2015 10:40 AM, Seyyed Amir Abbas Emami wrote: > > Now i have another question. What about if i suppose to change for > example RKmax or k-point or other parameter. I mean what is the procedure > for running clmextrapol_lapw. Is the following sequence correct? > > 1- First i run the program with lattice parameter 6.08 or 6.98 > 2- save_lapw -d xxx > 3- x dstart -super > x dstart -super -up > x dstart -super -dn > 4- changing struct file (lattice parameter) > 5- clmextrapol_lapw > clmextrapol_lapw -up > clmextrapol_lapw -dn > 6-intial_lapw > 7- runsp_lapw > > ___ 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] charge fluctuation
dear Gavin On what you said about clmextrapol_lapw when only lattice parameter is changed ( i mean the procedure that you mentioned): I read somewhere, that after run save_lapw , just changing the lattice parameter to new one and running run_lapw, is sufficient. I do that and the new lattice parameter converge very fast. Now i am not sure about the results. Is this method correct and is the result valid? Sincerely. ___ 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] charge fluctuation
Any converged result is valid. Any method that works to obtain a converged result is correct - some methods may be faster than others. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jul 5, 2015 07:10, "Seyyed Amir Abbas Emami" wrote: > dear Gavin > > On what you said about clmextrapol_lapw when only lattice parameter is > changed ( i mean the procedure that you mentioned): > I read somewhere, that after run save_lapw , just changing the lattice > parameter to new one and running run_lapw, is sufficient. I do that and > the new lattice parameter converge very fast. Now i am not sure about the > results. Is this method correct and is the result valid? > > Sincerely. > ___ 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] charge fluctuation problem
Frequently this is because there is something wrong with how you have setup the physical model, e.g. RMT, RKMAX, k-points, U etc. However, since you did not provide any of this information it is impossible to say anything useful. On Tue, Jun 23, 2015 at 12:16 PM, Seyyed Amir Abbas Emami < a.a.em...@birjand.ac.ir> wrote: > > dear WIEN2K users > > I am working on Mn2NbAs compound. I can volume optimize the structure > successfully and then obtain equilibrium lattice parameter. But i have a > problem when i want to run the compound with the equilibrium lattice > parameter. actually the charge convergence fluctuate around 0.02 and > changes and after more than 250 iteration do not converge. Also i used the > following command: > runsp_lapw > -cc 0.0001 -i 3000 -NI > > How could it possible that the volume optimization consisting of several > isolated volume can converge but for one running program it dos not work. > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] charge fluctuation problem
thank you dear Laurence for your reply. I used these parameters: RMT (Mn)=2.20 RMT (Nb)=2.32 RMT (As)=2.25 a.u. RKmax=8 k-point=8000 points which lead to 256 special k-points. cut-off energy = -6.5 and 7 Ry mixing factor = default value. and finally i do not use U potential. ___ 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
