[Wien] Large magnetic moment in LaCoO3 compound in Low Spin state

ards Saurabh Singh ___ 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 failure of making struct and initial file of Hexagonal structure

to any other problem. If you need any further details please let me know. Thanks & Regards Saurabh Singh IIT mandi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIS

Re: [Wien] Regarding failure of making struct and initial file of Hexagonal structure

thanks Peter for your kind help. I use the atomic positions as you suggested like 1/3 2/3 0.25. it works properly and generated second atom as expected.   Thanks and regards Saurabh Singh IIT Mandi On Monday, January 27, 2014 2:49 PM, Peter Blaha wrote: No. P6/mmc  is NOT a

[Wien] Regarding Fixed Spin Moment calculation in magnetic state

. so please tell the exact way to do this.   Thanks and regards Saurabh Singh IIT Mandi___ 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

Re: [Wien] qtlup file is empty

aftr the calculation you run the x lapw2 -qtl -up. hope this will work   Thanks and regards Saurabh Singh IIT Mandi On Friday, March 14, 2014 6:27 PM, Saleem Ayaz wrote: Dear users  I have done spin polarize calculation with spin orbit coupling for YbB6. The calculations are

[Wien] Warning in SCF file error in energy value

/ de (emax=Ef+de) / nband Where I should make change and with what value of energy parameter. If you can explain with reason then it will be more helpful for other element or compounds.   Thanks and regards Saurabh Singh IIT Mandi___ Wien mailing list

[Wien] Antiferromagnetic LDA+U calculation error indm file not found

st atom, number of L's, L1 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index Thanks and regards Saurabh Singh IIT Mandi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mai

[Wien] Energy gap zero in outputtrance file of Boltztrap calculation

Dear Wien2k users, I am using wien2k 14.2 version. I performed the LDA+U calculation (runsp_lapw -orb -cc 0.0001) for the ZnV2O4 compound (using tetragonal Antiferromagnetic structure file) with k point 40X40X40. I obtained the required energy and charge convergence criteria. In the case.scf file

[Wien] libbls.so.3 Error in running Boltztrap code

Dear Wien2k users, I have installed the Boltztrap code in my Laptop having processor Intel® Core™ i3-5010U CPU @ 2.10GHz × 4, OS 64-bit. I have installed the ubuntu 14.04 LTS OS in my laptop, after running the program from the directory /home/saurabh/program/boltztrap/src I added the following lin

[Wien] how to choose the Significant value of tou in boltztrap calculation

interesting compound calculations. You can also suggest some articles or books which gives the details of relaxation time dependent thermoelectric behaviour in high temperature range. i will be highly thankful for you reply. Looking for a positive response very soon. Thanks a lot. -Regards Saurabh

[Wien] case.klist_band for band structure calculation having R-3c spacegroup

Dear All Wien2k users, We want to calculate the band structure of LaCoO3 compound. The space group of this compound is R-3c (No. 167). In the Wien2k user manual, it is suggested for R lattice to use rhombohedral coordinates. Therefore we made the case.structure file using lattice parameters a=b= 1

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

use the conventional basis coordinate from the Bilbao server. Please give your suggestion for choosing the proper basis coordinate of k-point for rhmbohedral lattice from Bilbao server. On Sun, May 15, 2016 at 10:48 PM, saurabh singh wrote: > Dear All Wien2k users, > > We want to calc

Re: [Wien] case.klist_band for band structure calculation having R-3c spacegroup

our suggestion to do the correct band structure calculation <http://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Gavin+Abo%22> On Mon, May 16, 2016 at 12:20 PM, saurabh singh wrote: > Thank you so much Peter BLAHA Sir for your valuable suggestion . > I hav

[Wien] DOS plots for fixed spin moment LDA+U calculations

Dear All users, Hope many people have faced similar problem in fixed spin moment DOS calculations I found problem in calculating DOS in fixed spin moment calculation. The similar question asked long before http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00449.html but there is no a