[Wien] eigen-spin treatment in core states calculation

Dear all, In the calculation of core states, Wien2k treats the spin-up electron and spin-down electron respectively from their full relativistic Dirac equations. However, in such calculations the spin(S) is not good quantum number of the system, but the total angular momentum(J=l+S).

[Wien] Projected bulk bandstructure

Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction

[Wien] Projected bulk bandstructure

oszillations. Finally you may inspect the suspect surface state directly in the case.qtl file and check the decainig charges into the bulk (or even plot them as function of layers). Am 04.04.2011 03:48, schrieb MingWenmei: Dear all, In order to get the surface state band structure

[Wien] R0 too large----SELECT - Error

Dear all, Recently I started using Wien2k_11_1 for the band-structure of HgS, even I generated the structure by w2web i was always reminded R0 for Hg is too large: the R0 automatically generated from w2web is 0.0001 for Hg. so I gradually deduced R0 to 0.05 at which the R0 too large

[Wien] metal supercell band folding dielectric function

Dear all, I am calculating the interband dielectric function of Au with low concentration of Cd dopant (say 1/32 atom concentration). Very strikingly in low energy ( 1eV) range, there appears a high peak (~a few hundred). However for FCC pure gold, the interband dielectric function is very

Re: [Wien] metal supercell band folding dielectric function

bandstructure with fat-bands and partial DOS for analysis of your doped system. You can also run optics with matrix-elements restricted to eg. only Cd or only Au (missing crossterms). See UG for details. Am 30.03.2013 00:27, schrieb MingWenmei: Dear all, I am calculating

[Wien] x symmetry 2 missing

Dear all, I'm trying to do a calculation of slab structure, but in the initialization symmetry is always stuck there with the warning symmetry (00:58:14) 2 missing. As I looked into the source code this warning is from SRC_symmetry/dirdef.f. Basically it terminated when trying to determine

[Wien] x symmetry 2 missing

Sorry I forgot to attach the two files. Now they are here Dear all, I'm trying to do a calculation of slab structure, but in the initialization symmetry is always stuck there with the warning symmetry (00:58:14) 2 missing. As I looked into the source code this warning is from

[Wien] symmetry converts hexagonal structure to orthorhombic structure

Dear all, I met a serious problem in the initialization of my structure. It is a hexagonal supercell. Before x symmetry everything goes well: x group generates a hexagonal supercell with 6 symmetry matrices. But x symmetry always crashes down with the following error message. Also I found

[Wien] [SPAM?] RE: symmetry converts hexagonal structure to orthorhombic structure

with another unit cell which has angles of 90 degree !!! Am 29.04.2012 18:37, schrieb MingWenmei: Dear all, I met a serious problem in the initialization of my structure. It is a hexagonal supercell. Before x symmetry everything goes well: x group generates a hexagonal supercell with 6

[Wien] MBJLDA divergence charge

Dear all, I was doing the total energy calculation of (0001) surface of In2Se3 using MBJLDA potential. Before I switched to MBJLDA everything went well with conventional LDA/GGA+SO, then once I started using MBJLDA on top of previous GGA charge density, the charge density started to diverge