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: