Re: [Wien] pseudo convergence

2014-01-23 Thread tran
If you used the PRATT method with a very small mixing factor, then the convergence maybe fake. To be sure it's not the case, restart (after save_lapw) the calculation with the usual (default) case.inm file. F. Tran On Thu, 23 Jan 2014, Lawal Mohammed wrote: Dear Developers and Users, Please,

[Wien] NMR calculations failed

2014-01-23 Thread Bing Zhou
Dear all, I can run "x_nmr_lapw" successfully, however, after run "x_nmr_lapw -noinit -emin -0.45 -emax 0.0033", it crashed and I encountered the following error, could you please help me fix it? Thank you in advance! Bing EXECUTING: /global/software/wien2k-13/bin/nmr -case probertite-opt-DO

[Wien] pseudo convergence

2014-01-23 Thread Lawal Mohammed
Dear Developers and Users, Please, how can I know that the mBJ cycle stops at fake convergence? Any response is appreciated. With regards Mohammed Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/list

Re: [Wien] find minimum

2014-01-23 Thread Gavin Abo
Below is a summary of previous posts that should help. To plot energy vs b/a: (a) You should be able to rename the scf files and then plot with the energy vs c/a option of eplot [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2009-January/012053.html]. (b) You could also plot energy vs b/a i

Re: [Wien] A quick question about the force convergence

2014-01-23 Thread Laurence Marks
Your question is ambiguous. What force convergence are you refering to, PORT/MSR1a/-fc ? On Thu, Jan 23, 2014 at 3:58 PM, Hu, Wenhao wrote: > Dear all: > > I have a quick question about the force convergence which I can't find an > answer anywhere in the user guide. I wonder whether the force we

[Wien] A quick question about the force convergence

2014-01-23 Thread Hu, Wenhao
Dear all: I have a quick question about the force convergence which I can't find an answer anywhere in the user guide. I wonder whether the force we're talking about here is the largest force on a particular atom in the unit cell or some other force. The reason why I propose this question is th

[Wien] about 2D-optimize

2014-01-23 Thread MAHDI SALMANI HIRMAND
Dear Wien2k users, Can we use 2D-optimize Package for Rhombohedral compounds? Your's Mahdi ___ 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.