Re: [Wien] RMTs changing on their own?

2015-11-03 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 11/02/2015 05:04 PM, Peter Blaha wrote: > if ($icycle == 1 && $itestdis < 10 && "$itestmem" == "0" && > $?firstcheck) then echo 0.2 >.pratt unset firstcheck rm *.broy* if > ($testmsr == 'MSR') cp $file.struct_old $file.struct <---comment You

Re: [Wien] RMTs changing on their own?

2015-11-03 Thread Laurence Marks
I am not sure exactly what the problem(s) were, but from you case.scf it was "right" that there were Warnings a) :FCHECK (bottom of case.scf) was large. This is the sum of all the forces, and should be small. Particularly for cells without inversion one can get bad, highly asymmetric densities in

[Wien] Error in AFM double cell calculation

2015-11-03 Thread Shakeel Khandy
Dear Users' I have constructed a double cell from Cubic ABO3 type structure with Pm-3m spacegrup, whose space group changes to P and come across the following error while initialising the double cell AFM calculation. WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal.