[Wien] rare earth metal Tb

Dear WIEN2K user and developer I'm trying to calculate the band structure, DOS and FS of ferromagnetic Tb but the results of the Fermi Energy is very small about 0.06 comparing to (0.46 from LCAO calculation). I followed the manual as it is written, I include the experiimental value of the lattice

[Wien] Supercell

Dear WIEN2K user and developer How can I increase the LAPW2 to be suitable for calculating the La0.2Sr0.8MnO3 supercell 2x2x2. I could build the super cell. but the run stopped at the LAPW2. thanks in advance Alaa S Hamid Associate prof. Qassim University Saudi Arabia -- next part

[Wien] supercell erro

Dear Wien2k Users .I still have a problem with the run of the supercell structure I have desgined the structure of the ZnSe1-xSx, then I tried to run the code, but an error massage tel me that there is an arror in LAPW2. LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5% 0+0k 0+0io

[Wien] LAPW2

Deer all I have downloaded the Wien2k_11, then I did what written in the manual. I have compiled the ifort compiler. Then I have compiled the WIEN2K_11. there have been some features 1. not all the programs compiled (for example LAPW0, LAPW1, LAPW2, Dstatr, sgroup, and so on) In fact only 60

[Wien] Fermi surface by XCrySDen

Dear Wien2k Users I'm working in the electronic structure and Fermi surface of CoSi2. I have finished the SCF of CoSi2. If any one of you have some experimence on working on the xcrysden. please let me know How can I visualize the Fermi surface of CoSi2. sincerely A S Hamid Qassim University

[Wien] Fermi surface by using, XCrySDen

Dear Wien2k Users I'm working in the electronic structure and Fermi surface of CoSi2. I have finished the SCF of CoSi2. If any one of you have some experimence on working on the xcrysden. please let me know How can I visualize the Fermi surface of CoSi2. sincerely A S Hamid Qassim University

[Wien] LDA+U

Dears developer and subscribers I tried to calculate the LDA+U for Er. I statrt with spin polrized then jcontso Er -spin orbital -dm -orb after the scf has finishe I calculated the band structure and the DOS for SPIN-UP only. I can't do them for SPIN-DOWN the proplem may be in the case.in1.

[Wien] Supercell stops

Dears developers and users, I'm trying to study the CoSi2 with different types of defects. But when I tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd the following massage in the begining of the run LAPW2 -c (-7:48:06) segmentation fault 0406u 0.296s 0:00.70 98.5%

[Wien] supercell

Dears developers and users, I'm trying to study the CoSi2 with different types of defects. But when I tried to run the WIEN2K with the supercell of 2x2x2 with defects I foubnd the following massage in the begining of the run __ LAPW2 -c (-7:48:06) segmentation

[Wien] installation of WIEN2K

Dear all I have a problem in installing WIEN2K package . I installed fedora 10 and IFC but I can not install WIEN2K in this system.what I did tar -xvf WIEN2K_09.tarI obtained all the files) gunzip *.gz the file changed to be *.tar chmod +x ./expand _lapw there was no responce I don't