[Wien] WIENNCM + spin-orbit

2012-03-21 Thread Lyudmila Dobysheva
Dear WIEN developers and users, How does this combination - noncollinear magnetism and spin-orbit interaction - is realized in WIENNCM? I mean the direction of magnetization in the file inso. What was it in the paper Phys Rev B 69, 140408?R? (2004?) Magnetic structure and electric-field

[Wien] WIENNCM + spin-orbit

2012-03-21 Thread Peter Blaha
In the NCM-version there is NO case.inso. lapw1 and lapwso are combined and it is possible to define directions for each atom separately. When you do spin-spirals, you cannot include spin-orbit interactions, because this would break the generalized Bloch-condition. So either: NCM including SO

[Wien] WIENNCM + spin-orbit

2012-03-21 Thread Robert Laskowski
Hi, the direction specified in inso is ignored, the z axis of the spin frame is set parallel to the direction specified in inncm. regards Robert On Wednesday 21 March 2012 09:29:39 Lyudmila Dobysheva wrote: Dear WIEN developers and users, How does this combination - noncollinear

[Wien] WIENNCM + spin-orbit

2012-03-21 Thread Lyudmila Dobysheva
21.03.2012 13:26, Peter Blaha wrote: In the NCM-version there is NO case.inso. lapw1 and lapwso are combined and it is possible to define directions for each atom separately. When you do spin-spirals, you cannot include spin-orbit interactions, because this would break the generalized

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

2012-03-21 Thread shamik chakrabarti
Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/45bc08d0/attachment.htm

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

2012-03-21 Thread Laurence Marks
If you look at what optimize does, it just varies the lattice parameters in some reasonable fashion then runs a csh (tcsh) script for each different one. There are then a couple of small utility programs for doing simple plots and/or finding the minimum energy. It is only designed to handle

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

2012-03-21 Thread shamik chakrabarti
attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/fabfff4a/attachment.htm

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

2012-03-21 Thread Peter Blaha
It varies a,b,and c and does NOT keep volume constant. But when you try it, you could find it out yourself !! Note: For such low symmetry cases, usually one must also optimize internal coordinates for each calculation. Thus edit the optimize.job file. Am 21.03.2012 15:25, schrieb shamik

[Wien] query about OPTION 6 in volume optimization in which we can vary a, b and c (3D case)

2012-03-21 Thread shamik chakrabarti
: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120321/77c16870/attachment.htm

[Wien] help required

2012-03-21 Thread arqum hashmi
/pipermail/wien/attachments/20120321/3702ce3a/attachment.htm