Re: [Wien] updated email for -SP+SO case

Dear Gavin, I got the point but I still have some doubts. My system is half metallic. For -up it is metallic while for -dn channel it is a semiconductor. So in case of semiconductor, the value of tetra in case.in2/c could be same (TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) while

Re: [Wien] optimization of an orthorhombic cell

Dear Prof. Tomas, Yes, it might be a problem of misplaced of all three scripts. Not its running for scf and each scf cycle is running triply. A new issue what I observed is (before scf starts): *mv: mv: cannot stat 'A*.scf'cannot stat 'A*.scf': No such file or directoryBefore running cellSha

Re: [Wien] negative position in rstruc. Please report .

In my experience this can happen because of rounding issues with sgroup (my guess is in the output format). The structure file generated by sgroup (which you seem to have correctly accepted) may have atoms in slightly off positions, very close to the symmetric positions they should occupy. Th

Re: [Wien] optimization of an orthorhombic cell

Dear Bhamu, It seems to me from the error messages that you might not place the scripts volumeOrtho and cellShapeOrtho into the case directory. I see nowhere the name of your case in the messages. Or is the name of your directory OrthoOpt? Than you should have inside the files OrthoOpt.struct

[Wien] negative position in rstruc. Please report .

i m trying to performe a calculation for ErCo4.5Si0.5 , after making a supercell and accepting the structer from wien2k : when running int again I got this error the .struct ERROR: negative position in rstruc. Please report . ErCo45Ge05.struct_init Description: Binary data __