[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 advance Regards Mandeep Kumar Hooda ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Regarding problem in bandstructure plotting
Dear Wien2k users, I am facing problem in bandstructure plotting for compound Zr5Te4 having spacegroup I4/m, it is showing At line 33 of file inview.f (unit = 5, file = 'Zr5Te4.insp') Fortran runtime error: Bad integer for item 1 in list input 0.1u 0.0s 0:00.16 100.0% 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://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 for magnetic and non- magnetic cases. Thanking you in the advance Mandeep Kumar Hooda ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 ?. Your comments will be appreciable. Thanking you in advance Mandeep Kumar Hooda Physics Scholar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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. Please give some constructive suggestions. Thanking you in advance At line 30 of file kptin_nv.F (unit = 10, file = './Zr3Te_SO.vectorup') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE 1.2u 0.0s 0:01.22 99.1% 0+0k 0+27384io 0pf+0w error: command /home/csy/wein2k/WEIN2k/lapwso lapwso.def failed Regards Mandeep Kumar Hooda ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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. Please guide me for spin orbit calculations of non- magnetic case. Thanking you in the advance Mandeep Kumar Hooda > stop error error: command /home/csy/wein2k/WEIN2k/lapwso lapwso.def failed > lapwso -c (12:22:00) 6.7u 0.0s 0:06.82 99.8% 0+0k 280+27384io 1pf+0w > lapw1 -c (10:20:26) 7256.1u 22.6s 2:01:34.37 99.7% 0+0k 0+23704672io 0pf+0w > lapw0 (10:20:11) 15.0u 0.0s 0:15.06 99.9% 0+0k 0+8288io 0pf+0w cycle 1 (Thu May 24 10:20:11 IST 2018) (40/99 to go) start (Thu May 24 10:20:11 IST 2018) with lapw0 (40/99 to go) using WIEN2k_14.2 (Release 15/10/2014) in /home/csy/wein2k/WEIN2k on csy-Lenovo-H30-50 with PID 9166 Calculating Zr3Te_SO in /home/csy/WIEN2k/Zr3Te_SO Error in non-spin polarized calculations.pdf Description: Adobe PDF document ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 are these 3 same sgroups at the same position ? Do they represent 3 different unique axes ? Second thing is that in solving bandstructure in the klist.band file it is showing simple cubic instead of monoclinic . Whatever structure I solve it shows simple cubic tempelate in klist.band while solving bandstructure. So please help me if somebody knows or have faced this kind of problem. I’ll be really grateful for it Thanks and Regards Mandeep Kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 when I solved some other structures I got as I expected. But now it shows simple cubic for tetragonal as well as monoclinic structure. I have attached html picture of ZrTe3. I have followed the steps shown in this , nothing more. I hope you will get the point where I have made mistake. I am really thankful for your help. Thanks and Regards Mandeep Kumar Title: ZrTe3@localhost w2web Sorry, but for w2web you need a frame-enabled web browser. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 atom Ni sits and I can assign wyckoff position of that atom to nickel. So please explain me in very simple way how to do it in wien2k. And my second question is regarding TEMP by smearing. What is the use of this function. I'll really grateful to you for the help Thanking you in advance Mandeep Kumar Hooda ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 solved TiC, not for constructed supercell for doping. Then I made a separate folder for supercell and tried to run it showed old super clmsum file missing and then I copied file from TiC and still it is not working. So please guide me properly and tell me step by step procedure for it ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd:
-- Forwarded message -- From: mandeep hooda 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 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 solved TiC, not for constructed supercell for doping. Then I made a separate folder for supercell and tried to run it showed old super clmsum file missing and then I copied file from TiC and still it is not working. So please guide me properly and tell me step by step procedure for it ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[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 grateful to you for the help Sir Thanks and regards Mandeep Kumar Hooda ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
