Re: [Wien] lapwsopara error

2017-03-06 Thread Gavin Abo
For example, in the lapwsopara_lapw file on line 292 there is >& .stdoutso_$loop and on line 297 there is >>.timeso_$loop So, some errors that occur might be redirected into these dot files (which are usually hidden unless ls -a is used or show hidden is selected in a graphic file manager [

Re: [Wien] lapwsopara error

2017-03-06 Thread Peter Blaha
All this info does not help. There must be somewhere an info why some of the lapwso calculations crash. What is in the error files, or in the STDOUT of your batch job. Eventually try to put my lapwso uplapwso_1.def line at the end of your job, or add ls -als /path-to-vector-file/*vector*

Re: [Wien] lapwsopara error

2017-03-06 Thread Peter Blaha
Only you can find the real reason for this problem. You are saying that you can find all 9*2 lapw1 calculations worked ? Check ls -als *scf1* ls -als *energy* ls -als *vector* (are you using SRCATCH ?, the search for the vector files in the corresponding scratch directories. If they are

Re: [Wien] lapwsopara error

2017-03-06 Thread Fecher, Gerhard
>From your description, it seems you changed only the case.inso but you did not >do a full SO initialisation (symmetso, kgen, etc.), did you ? By the way, calculation of magnetic anisotropy is a matter of brute force with respect to number of k points etc., and I think that 9 k points only are