Re: [Wien] Another Question

Dear Zhaoming Fu, For the benefit of other wien2wannier users, I am taking this to the Wien2k mailing list. I hope you do not mind. On 12/13/2015 10:43 AM, 付召明 wrote: > For a degenerate energy level, take t2g (including three orbitals: > dxy,dyz and dxz) as an example, Can we get three

[Wien] Formula full-potential

Dear Prof. F. Tran The links on the site, we did not find detailed information on the construction and use of the full-potential in the code WIEN2k. As you can see the thesis P. Dufek, you mentioned? We will be very grateful, if you send us this thesis, even in hard copy at: Russian

Re: [Wien] MBJ, case.in0_grr

For the moment, I suspect that your calculations are not very well converged. Did you run the calculations with good energy and charge convergence criteria? If not, run the two calculations with -ec 0.0001 -cc 0.0001 which is fairly good criteria. Then, maybe the two calculations give same

Re: [Wien] MBJ, case.in0_grr

Hi Thanks for your prompt answer. Yes, for the first calculation with “ EX_GRR VX_GRR” I have : Case.in0 : TOT XC_MBJ (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) R2V IFFT (R2V) 120 120 1201.00 1min IFFT-parameters, enhancement factor, iprint And case.in0_grr :

[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

Re: [Wien] MBJ, case.in0_grr

Hi, "XC_MBJ" in the 1st line of case.in0 indicates that the mBJ method will be used. For mBJ, it is necessary to have also the file case.in0_grr such that the average of grad(rho)/rho in the unit cell [used for Eq. (3) in PRL 102, 226401 (2009)] is calculated. According to a test that I've just

[Wien] MBJ, case.in0_grr

Dear P.Blaha and F.Tran and Wien2k Users I am running wien version14.2 .The purpose of my calculations is to get accurate gap and band structure. Hence I am performing MBJ calculations with the parameters special to semiconductors. I would like to ask how we should edit case.in0_grr for a mbj

[Wien] Molecular dynamics using Wien2k

Dear Wien2k users, I am interested in using Mini to run MD. After reading the manual and old mailing list, I could not find a workable example. For instance, the manual has an example for NOSE (case.inM) not for MOLD. In the structure optimization section, all the examples are used for