[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

mistake? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100308/d0729353/attachment.htm

[Wien] Radial wave function at Fermi level

case.radwf contains info about the radial mesh and then if (l.le.lomax) then write(23,4646) (RRAD1(jrj,l),RRAD2(jrj,l),RADE1(jrj,l),RADE2(jrj,l), a1lo(jrj,1,l),b1lo(jrj,1,l),a1lo(jrj,2,l),b1lo(jrj,2,l),

[Wien] [Wien2k Users] Lattice Stability using Structure Optimization

1) I hope you know what you are plotting if you make a 2D (a,c) scan and then chose energy vs volume in plot. 2) Think about this: a section of a parabola far away from its minimum might look like a straight line. Stefaan Coming back to the problem we discussed regarding lattice stability

[Wien] Problem with LAPWSO + ORB(nmod=3)

I could verify the problem. It is in SRC_orb/main.f Find the line: thetaloc=ACOS(xloc(3)) and put just BEFORE this line: if(xloc(3).gt.1.d0) xloc(3)=1.d0 and recompile. Reason: numerical rounding problems. After rotations from (111) direction into local (001), the vector