Re: [Wien] OPTIC error
Dear Prof Blaha, Thank you very much for your reply and debugging the problem in this case. As you rightly suggested, I made the changes in the files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an extra -C tag. It showed there were a problem in creating the opticc file. Finally I downloaded the package and installed the whole package again. And this time it did not give any error while compiling. I ran x optic -c -so -up without any error with a XMCD option, and case.symm1up and case.symm2up files were generated successfully. So, I thank you for your kind help and also wanted to ask, how is it possible to understand at which line of the source code there is a problem while running the x optic or similar commands. With kind regards, Prasenjit Roy Electronic Structures of Materials Radboud University Nijmegen +31 (0) 24 36 52805 ___ 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] Question about RMT and meaning of optimze.job
Taro, regarding the first question, changing the RMTs will necessarily change the energies, but typically one is interested in energy differences (e.g. From a magnetic to non-magnetic state). If the RMTs are not radically altered, these should not change much, hence the literature statement. The default RMT's are usually good, sometimes I increase the smallest one by ~ 10 percent to get faster convergence. David Parker On 4/15/13 6:16 AM, s-taro s-t...@alto.material.t.u-tokyo.ac.jp wrote: Dear users I am running wien version wien2k-12. I have 2 questions. First, when I change the RMT value, calculation results of energy and volume are changed. Does RMT value affect the calculation result? Since I have read the literature which says RMT only affects the speed of the calculation, I am so confused now. Second, I cannot understand the meaning of the script written in [optimize.job] file. 1. --- if (-e case.clmsum ! -z case.clmsum) then x dstart -super endif if (-e case.clmup ! -z case.clmup) then x dstart -super -up x dstart -super -dn endif --- 2. --- clmextrapol_lapw if (-e case.clmup ! -z case.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif --- Is there anyone who could help me to understand these script? Regards Taro ___ 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
Re: [Wien] Question about RMT and meaning of optimze.job
First, when I change the RMT value, calculation results of energy and volume are changed. Does RMT value affect the calculation result? Since I have read the literature which says RMT only affects the speed of the calculation, I am so confused now. The RMT values will of course change the absolute values of the total energy, as it also changes your plane wave cutoff Kmax (as defined by R*Kmax in case.in1). However, within REASONABLE changes of RMT the physical meaningful results will not change (energy bands, DOS, PS: Smaller spheres are always more accurate provided you can converge it with enough plane waves (large computational effort, RKMAX=9-10) and you have NO CORE-leakage. PPS: For highly accurate results (like equillibrium volumes with 3 digits after the comma) I'd for instance not use RMTs above 2.0 (or maybe 2.2 for larger, heavier atoms) I cannot understand the meaning of the script written in [optimize.job] file. 1. --- comments on the side and below if (-e case.clmsum ! -z case.clmsum) then # if this file is exists and is not empty ... x dstart -super # creates case.clmsum_super, used by clmextrapol endif if (-e case.clmup ! -z case.clmup) then# used to detect spin-polarization x dstart -super -up x dstart -super -dn endif --- 2. --- clmextrapol_lapw clmextrapol creates a better starting density case.clmsum for the next volume by: calculate the difference between clmsum_super (superposition of atomic densities) and case.clmsum (the self-consistent density) for the old volume. Then add this difference to the superposition of atomic densities at the new volume. if (-e case.clmup ! -z case.clmup) then clmextrapol_lapw -up clmextrapol_lapw -dn endif --- Is there anyone who could help me to understand these script? Regards Taro ___ 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] WIEN help
15.04.2013 06:17, Rishi Singh wrote: I worked on given sample TiC. everything was like TiC earlier calculations as provided in userguide of wien2k. But Now I am working on TlCl in same manner It is giving the following error 'DSTART' - can't open unit: 15 'DSTART' -filename: TlCl.in2c Dear Rishi, You are giving too small information to see the problem but most probable that that there exists a file TlCl.in2 in your directory after initialization, and it is sufficient to copy this file to TlCl.in2c Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.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 distance
The units are electrons/atom where multiplicity of sites is taken into account (and it is only within the muffin tins and for L=0). I will guess that -cc was probably used for charge convergence, although since the variables are charge density your second one makes more sense to me. Unless you had to use a very small value (e.g. for phonons) or had issues for some reason with bad convergence I would not worry too much; saying used the standard convergence criteria for the charge density as -cc 0.0001 would be fine for me if I was on your committee. On Mon, Apr 15, 2013 at 1:01 PM, Francisco Garcia garcia.ff@gmail.comwrote: Dear Prof. Marks, Thank you for your reply. I guess the question I should have asked is: how is the charge convergence criteria (-cc XXX) determined? To be more technical, does -cc implies charge convergence or charge density convergence? Is the unit electrons, electrons/Bohr**3, Bohr**-3. This is not quite explicit in the user guide. I just want to be precise with the way I present it in my dissertation. Thank you. -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 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
