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