Dear L. Dobysheva Thank you for your suggestions. I have over come the problem. The forces have reached around 1 mRy/**. Now the issue is the Si 100 layer saturated with H but the system is behaving like a metal. I am unable to find its reason or some wrong approach followed in my calculations.
On Tue, Jul 14, 2015 at 12:09 PM, Lyudmila Dobysheva <lyuk...@mail.ru> wrote: > On 14.07.2015 10:29, Muhammad Sajjad wrote: > >> I used second method according to my understanding. After structure >> generation and init_lapw, applied the switch *MSEC1a in case.inm* and >> > > The userguide says that after init lapw you should make > "run lapw -fc 1 [another runXX script or additional options are of course > also possible]" > > then run the calculations using *run_lapw -fc 0.5 -ec 0.0001 -cc >> 0.001 80* >> > > I don't know what is 80 here. > > But the calculations are not proceeding and what I found > >> from*case.dayfile* is >> Calculating 2relax in /home/sajjadm/sajjad/flexibleSi/silayer/2relax >> on kw12165 with PID 9457 >> using WIEN2k_14.2 (Release 15/10/2014) in >> /opt/share/WIEN2K/v14.2-ifort-11.1.075.app >> 2relax.inM and .minrestart have been created by pairhess >> >>> lapw1 -p -c (21:44:23) starting parallel lapw1 at Mon Jul 13 >>> 21:44:23 AST 2015 >>> >> -> starting parallel LAPW1 jobs at Mon Jul 13 21:44:23 AST 2015 >> running LAPW1 in parallel mode (using .machines) >> 5 number_of_parallel_jobs >> [1] 14781 >> [2] 14797 >> [3] 14813 >> [4] 14829 >> [5] 14845 >> In terminal, top command is not showing 5 processors running lapw1 but >> before it was going on. >> > > I am afraid nobody is able to find the reason with this info. Maybe this > is an occasional system crash or something else. Try and find it. > > Please clarify that how to use* the shell script min lapw, together with >> the program mini*?I mean which* command* do I need to run? >> > > As far as I understand you, this is "a first method", while you used "a > second one"? > Userguide: "When using the second method we recommend you read carefully > $WIEN-ROOT/SRC mixer/README 5.2.pdf". > > Section 5.3.2 Minimization of internal parameters describes the first > method. > > > 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 > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
_______________________________________________ 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