Re: [Wien] Change of structure symmetry

2016-10-11 Thread delamora
Thank you, No, I do not think that it is crystallographically wrong, it is just the way that sgroup chooses to put the lines This way . . . / / . . . connecting diagonally or this way . . . | | . . . connecting vertically both are correct

Re: [Wien] Change of structure symmetry

2016-10-11 Thread delamora
Thank you, I have encountered this problem before and I was able to use the orthorhombic cell, but in this case the task was much harder, and if sgroup had this ability to choose the most "compact" cell it would be nice. For example a square cell is correct (in 2D), but if one puts lines at 45

Re: [Wien] Change of structure symmetry

2016-10-11 Thread Peter Blaha
It is not always mandatory to take the changes suggested by sgroup into account. (This is the reason why it is not made automatically). For low symmetry structures (monoclinic) there are many possible settings and even the construction of the unit cell is not unique, but arbitrary equivalent

Re: [Wien] Change of structure symmetry

2016-10-11 Thread Laurence Marks
I agree with you -- it would be nice if 90 was kept although formally I believe it is crystallographically wrong. I have never tried to tweak the code as it is in C which I don't like much. Maybe someone who likes C can look. --- Professor Laurence Marks "Research is to see what everybody

[Wien] Change of structure symmetry

2016-10-11 Thread delamora
I want to see how Cu interacts with the TiO2 surface, so I construct with 'supercell' an enlarged cell, with SG 35 (C m m 2) then I attach Cu and O on the surface in a way that I break the symmetry in the b direction The cell is orthorhombic CXY LATTICE,NONEQUIV.ATOMS: 21 MODE OF CALC=RELA

[Wien] FW: Axes convention spin-orbit coupling monoclinic

2016-10-11 Thread Parker, David S.
A question regarding this: What is the axes convention for the direction of magnetization In a monoclinic case? I attach the case.inso, struct, and an excerpt >From the scf file. For magnetization along 0 1 0, as in case.inso I would >expect The angle (M,x) to be 29.6, since that is the angle

[Wien] Wannier90 and the case_hr.dat file

2016-10-11 Thread Tim Hackett
Greetings, I am working with the new Wannier90 program (v2.0.1) and the program bkq in the crystal field parameters. I have done the following steps in step 3: x kgen -fbz x lapw1 -orb (-p) x joinvec write_inwf write_win x wannier90 -pp made the case.fermi with one line containing the fermi

Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-11 Thread Laurence Marks
3 index notation is used everywhere in Wien2k. On Tue, Oct 11, 2016 at 9:40 AM, Zhu, Jianxin wrote: > Dear Xavier, > > It means it is not defined with respect to the primitive lattice vectors. > The lattice parameters given in case.struct file are sometimes for the >

Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-11 Thread Zhu, Jianxin
Dear Xavier, It means it is not defined with respect to the primitive lattice vectors. The lattice parameters given in case.struct file are sometimes for the conventional unit cell. I appreciate if you can confirm. Thanks, Jianxin From: Wien

Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-11 Thread Abderrahmane Reggad
Hello again I have resolved the problem. Now I ovserved that as in the case of NiO , the spin-orbit coupling doesn't improve the gap for my compound. My question is: Which quantities are influenced by the spin-orbit coupling? Best regards -- Mr: A.Reggad Laboratoire de GĂ©nie Physique