[Wien] monoclinic system

Dear Wien users, I am facing myself with the following problem. I want to calculate the band structure for the compound VO(C6H5COO)2 which crystallizes in a monoclinic system, space group No. 5, lattice type CXY. Now, the problem is in a rather high number of independent atoms 20, and the fact i

[Wien] irreducible representation

Dear all , I want to calculate bandstructure of the compound in s.g. I4/m (symmorphic s.g.) and I executed the lapw-1-band and then irrep and finally spaghetti. During this calculation, no error is reported. However, when I want to plot my final bandstructure, I only get it in direction gamm-X-

[Wien] wien2k 08 version troubles

Dear all, Recently we installed the 08 version of Wien2k. The problems after compilation without errors appeared: When I runsp_lapw-so then when lapw2-c-up-so step is going to be executed there is so called segmentation fault error. Secondly, when I run sp-lapw using w2web, then immediately afte

[Wien] role of so

Dear all, I run sp calculation with LSDA+U+so for Nd(OH)3, where U is calculated according to Novak s prescription. I noticed that in this case I still have 4f bands at EF for spin up configuration which is wrong. When I switched off so interaction then I got correct ground state i.e. 4f bands a

[Wien] Fermi energy

Dear all, I am calculating band structure of Nd(OH)3 using LDA+U spinpolarized calculation with spin-orbit. U is calculated for Nd 4f electrons according to Novak s prescription. My question is why the Fermi energy is not put on the top of valence band, since the system is insulator and I expect

[Wien] open core treatment

Dear Yongbin, Thx for the answer, No, I did not change de to 0, i.e. now I did it and rerun calculation. Regards, Igor - Original Message - From: "Yongbin Lee" To: "A Mailing list for WIEN2k users" Sent: Monday, March 03, 2008 4:06 PM Subject: Re: [Wien] open core treatment > Dear Igo

[Wien] open core treatment

Dear all, I calculated band structure of Nd(OH)3 which has 4f 3 f-electron configuration. The resulting band structure shows bands at EF identified as 4f bands. However, the system is insulator and in order to correct band structure I followed instructions regarding "open core" treatment of 4f e

[Wien] Optical properties

Dear all, I am calculating optical properties, and in order to do this I ran scf as well as lapw1 and lapw2-fermi with N(k)=1 or 841 points in irreducibile wedge. In input file for optic inop I should write at the very beginning the number of k points. Which number should I write 1, 841

[Wien] struct file

Dear all, I want to calculate the electronic structure of Nd(OH)3 and already experienced problems in generating the structure file. I used struct gen in w2web interface, giving the structural data in appropriate boxes. However, when I click set authomatic rmt radii, the response of the progr

[Wien] struct file

Dear all, I want to calculate electronic structure of Nd(OH)3 and already experienced problems in generating the structure file. I used struct gen in w2web interface, giving the structural data in appropriate boxes. However, when I click set authomatic rmt radii, the response of the programme fo