Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle

Thanks your Dr Xavier for your answer It's just a mistake here the command line is as follows: runsp_c_lapw -orb -p -ec 0.0001 I note that the calculation ends without problem Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle

Dear Colleague The option "-o" does not exist. It seems that you wanted to put "-so" ... Is it the case ? Cheers Xavier Le 02/11/2016 à 14:24, Abderrahmane Reggad a écrit : Thanks Dr Assmann for your quick reply I repetad the calculation and I same problem and I want to note that I

Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle

Thanks Dr Assmann for your quick reply I repetad the calculation and I same problem and I want to note that I modified the optimization script as follows: runsp_c_lapw -orb -o -ec 0.0001 Perhaps it's related to the use of "runsp_c_lapw " because it's the first time I used it I want to know if

Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle

On 11/02/2016 01:07 PM, Abderrahmane Reggad wrote: > During the Volume optimization and after adding another point "-9 per > cent " to get a good curve , I got this comment "Unmatched "even the > calculation still running without error: > > The following show part of the SCF cycle with the

[Wien] What does it mean the commment " Unmatched " during SCF cycle

Dear Wien2k Users During the Volume optimization and after adding another point "-9 per cent " to get a good curve , I got this comment "Unmatched "even the calculation still running without error: The following show part of the SCF cycle with the comment "Unmatched " in cycle 5ETEST:

Re: [Wien] Momentum matrix elements between certain bands along a path

Your interpretation is correct. The k-points refer of course to the k-points in case.klist (or case.klist_band if you used x lapw1 -band). So you can create your case.klist_band using xcrysden, then run x lapw1 -band x optic and the k-points are as you specified. The "band index" refers of

[Wien] Momentum matrix elements between certain bands along a path

Dear Wien2k users, Hello, I am running wien version 14.2 on linux compiled with gfortran. My purpose is to calculate the momentum matrix elements between conduction and valence bands near the band gap of corundum sapphire(Al2O3), along a certain path in the Brillouin zone. I followed the user