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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
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
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.
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