ok, thank you very much ! Fabiana
2013/9/16, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>: > It should be ok. > > On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: > >> Dear Dr. Tran >> >> thank you very much for your answer. Well, I am not only interested in >> the gap, I want to check the performance of TB-mBJ also for the width >> of the valence and conduction region with respect to GW. So, I want to >> calculate the TB-mBJ band structure when my TB-mBJ SCF calculations is >> finished, to be compared with the GW band structure obtained by >> Wannierization. >> >> So, if I understand well, these are the things I have to do: >> - inside my directory "touch .stop" >> - I do not need to send "qdel" or "scancel" to the scheduler of my >> cluster, the code will detect the .stop file and automatically stops >> when the current iteration is finished. Right ? >> - When it has stopped, I change the mixing in case.inm to 0.5 >> - I restart the calculation with my command >> run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100 >> >> ARE YOU SURE THAT THIS COMMAND DOES NOT NEED ANY MODIFICATION ? >> (sorry, but I really cannot allow myself to make any error) >> >> Thank you very much >> >> Fabiana >> >> >> >> >> >> 2013/9/16, t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at>: >>> Hi, >>> >>> to stop a calculation properly you have to create a .stop file >>> (with "touch .stop") in the directory of your calculation. Wien2k >>> will detect this file and stop the calculation a the end of the current >>> iteration. Then, modify case.inm and restart the calculation as before. >>> >>> With mBJ, the energy converges very slowly, but does not diverge. >>> If you think that :GAP is converged (and this is the only quantity that >>> you need), maybe you don't really need to converge :ENE. >>> >>> F. Tran >>> >>> On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: >>> >>>> Dear Wien2k developers >>>> >>>> I have a very simple technical question on TB-mBJ calculations. I >>>> cannot allow myself to make any error as my contract runs only until >>>> the end of the month. >>>> >>>> I am running TB-mBJ calculations to be compared with GW. Doing "grep >>>> GAP *scf* " inside my TB-mBJ directory, I see that the calculation is >>>> proceeding well, the band gap is increasing, pretty going towards >>>> convergence and pretty going towards the GW result ; >>>> The command I am using for running such calculation is: >>>> run_lapw -p -I -cc 0.001 -ec 0.0001 -it -i 100 >>>> >>>> I have always obtained good results with such convergence criteria >>>> compared to experiments and to predictions from other (non >>>> all-electron) codes using PAW. >>>> >>>> however, if I do " grep :ENE *scf* " in such TB-mBJ directory, the >>>> total energy does not really seems to go towards convergence, or >>>> anyway it is too slow for the remaining time I have (but the energy >>>> does NOT oscillate, or diverge, which is good). >>>> >>>>> From the usersguide (I am using wien2k-11), I see that it is advised >>>> to change at a certain point from a mixing factor 0.2 (the one I am >>>> using now) to 0.5 (which should increase the speed). >>>> >>>> Could you please tell me the DETAILED instructions to abort the >>>> calculation and restart it without breaking ANYTHING (i.e. restarting >>>> safely the calculations with mixing 0.5, from the very last scf step >>>> with mixing 0.2 completed before I kill my calculation) ?? >>>> >>>> Thank you very much in advance >>>> >>>> Fabiana >>>> VUB, Free University of Brussels >>>> _______________________________________________ >>>> 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 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 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
