[Wien] Regarding symmetry change

Dear all wien2k users and Dr. Peter Blaha I am solving monoclinic structure having space space group P21/m (no. 11). My unique axis is b. But there are 3 space groups of type P21/m at 11 number. Whatever I select out of these space group it shows unique axis c. I don’t understand why

[Wien] regarding structure change

Thanks Sir for help. I am writing this mail in reference to my previous mail SUBJECT regarding symmetry change. In w2web i have not selected xcrysden. I have clicked on createZrTe3.klist_band where it is already showing simple cubic and there is no option of monoclinic structure. Initially

[Wien] (no subject)

Dear Wien2k users I have constructed supercell of 2 x 2 x 2 for TiC in the TiC structure file folder as given in the manual, and made change in super structure file and saved. When I tried to run using the command init_lapw, it started doing calculations for already

[Wien] Regarding supercell calculations

Dear Ahmad Sir I have not done step 2 i.e. removing of TiC.struct file and renaming supercell structure file. I'll do this step. I have one more question regarding these calculations. Do I need to set all parameters like rmt, energy cutoff,nn etc. again ? I am really

[Wien] Fwd:

-- Forwarded message -- From: mandeep hooda <mandeep...@gmail.com> Date: Thu, Dec 31, 2015 at 9:51 PM Subject: Problem in running supercell calculations To: wien@zeus.theochem.tuwien.ac.at Dear Wien2k users I have constructed supercell of 2 x

[Wien] Regarding doping

Dear Wien2k users I am new to wien2k. I want to know how to dope any material in wien2k. Experimentally I know how to do it but in wien2k I am unaware of it. For eg. If I want to dope ZrTe5 with Ni of 20 concentration or something else. Experimentally I know at which

[Wien] Regarding change of stoichiometry formula

Dear Wien2k users, I want to change NbSe3 to NbSe2.6 in Wien2k by creating supercell of NbSe3. I have read about how to add or remove electrons in .in2 file. How will I decide that this number of electrons should be removed so that I could get NbSe2.6. Thanking you in

[Wien] Regarding spin-orbit calculations

Dear Wien2k users, I was trying to do spin-orbit calculations as mentioned in the manual. It starts well but after sometime it shows error, type of error is not known. I doubt that I am doing right steps. Please suggest me the right steps for spin orbit calculations

[Wien] Regarding electron numbers

Dear Wien2k users, The total number of electrons are usually given in scf file. Is there any file containing number of core electrons or valence electrons ?. If not, can we calculate the number of core electrons from the total number by any formula or other means

[Wien] Regarding problem in insp file

I don't think that the exe-file of spaghetti is corrupted. I run calculations for TiC, it's working fine. I also deleted insp file and regenerated. This time it is showing error at different line. I don't know what it is. ___ Wien mailing list

[Wien] insp file of band structure for Zr5Te4

Thanks you all for the quick responses. I am using w2web sever, possibly I did not change anything in the file. Please check the attached file to see what is wrong in it. Zr5Te4.insp Description: Binary data ___ Wien mailing list

[Wien] Regarding problem in bandstructure plotting

% 0+0k 0+12520io 0pf+0w error: command /home/csy/wein2k/WEIN2k/spaghetti spaghetti.def failed Please give your suggestions, it will be appreciated. Thanking you in advance Mandeep Hooda ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] Re-regarding the spin orbit calculations

Dear Wien2k users, I am facing problems in DOS calculations for spin-orbit coupling of non-magnetic case. I run the calculations according to youtube videos. Calculations converged without any error, but in DOS, it is showing error given below, which is difficult to understand.

[Wien] Regarding the stop error in non-spin polarized spin orbit calculations

Dear Wien2k users, I am using wien2k version 14.2. While trying to do spin-orbit calculations, I am facing stop error in the calculations which I am not able to sort out. I followed manual and youtube videos but nothing moved against it. I have attached error file.