Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread sikander Azam
__ >> Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [ >> l-ma...@northwestern.edu] >> Gesendet: Dienstag, 8. März 2016 18:20 >> An: A Mailing list for WIEN2k us

Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread Laurence Marks
Short of logging in to your computer myself I cannot do anything. You probably pasted it in wrong, you need to investigate what you did wrong. On Wed, Mar 9, 2016 at 7:53 AM, sikander Azam wrote: > Dear laurence Marks > I am extremely sorry, this commands doesn't

Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread sikander Azam
_ >> Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [ >> l-ma...@northwestern.edu] >> Gesendet: Dienstag, 8. März 2016 18:20 >> An: A Mailing list for WIEN2k users >>

Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread sikander Azam
Dear laurence Marks I am extremely sorry, this commands doesn't work with me. Please could you make it easy for me. Regards Sikander On 8 Mar 2016 15:36, "Laurence Marks" wrote: > Please run the command below and post the result; it will provide some > information about

Re: [Wien] Regarding mBJ plus U

2016-03-09 Thread Gavin Abo
If you ran as you describe: runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 runsp_lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 The first runsp_lapw should have ran the calculation from cycle 1 up to cycle 60. The second runsp_lapw should have then removed the broyd files and repeated the same

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Peter Blaha
Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Dienstag, 8. März 2016 18:20 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Regarding mBJ plus U Repeating myself, please run the command I sent. All anyone can do with the information you have provided to date is guess, probably

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Fecher, Gerhard
__ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Dienstag, 8. März 2016 18:20 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Regarding mBJ plus U Repeating myself, please run t

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Laurence Marks
Repeating myself, please run the command I sent. All anyone can do with the information you have provided to date is guess, probably wrong. On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam wrote: > Dear Laurence Marks >

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear Laurence Marks Thanks for your reply, Sir, actually we did mBJ+U calculations for parent compound. We got the convergence. Then we produce the vacancies in the parent compound, for that when we run the mBJ+U we get this problem i.e.

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread sikander Azam
Dear Gavin abin Thanks Sir for the reply, but I ran it for 60 cycle two times with commands runsp-lapw -p -orb -ec 0.0001 -cc 0.0001 -i 60 Regards Sikander On 8 Mar 2016 14:36, "Gavin Abo" wrote: > How many cycles did the calculation run for and what did you set for the >

Re: [Wien] Regarding mBJ plus U

2016-03-08 Thread Gavin Abo
How many cycles did the calculation run for and what did you set for the maximum number of iterations (i.e., the number that you set for the -i option)? If you did not use the -i option, just run_lapw or runsp_lapw The program will run up to 40 cycles by default. It is common for a mBJ