Re: [Wien] temperature dependent DFT (band, ...) calculations

great reply, thanks a lot, lot of things found from your data dear Samuel B. Trickey. Stay blessed. On Sun, Apr 19, 2020 at 12:08 AM Sam Trickey wrote: > Regarding the question of temperature effects, let me add some > remarks about electronic temperature. > > Under diverse circumstances (e.g. l

Re: [Wien] problem during thermal calculations

Thanks dear Dr Bhamu, problem is solved. On Fri, Jun 28, 2019 at 5:39 AM Dr. K. C. Bhamu wrote: > Dear Dr. Rai, > > Please check that the name directory and files in it are same. > Regards > Bhamu > > > On Fri, Jun 28, 2019 at 5:24 PM GM RAI wrote: > >> Dea

[Wien] problem during thermal calculations

Dear Wien2k mailing list, I am trying to calculate thermal properties of magnetic materials using BoltzTrap, I found the message, Stop error in opening file, during the command x_trans BoltzTrap, Please any one guide to remove this error -- Murtaza _

[Wien] Error while making super cell

Dear Wien2k user, Kindly guide to overcome below error, during super cell of CoNiTi. I want to doped 25% Co with Ni. I set 1x1x4 and replace one atom of Ni out of 4. Regards warning: !!! Number of inequivalent atoms has changed. !!! Old value= 8 New value= 5 warning: !!! Bravais lattice has chang

[Wien] Need help to set k-points

Dear Wien2k User, How can we select number of k-points for best convergence? Regards -- Dr. G. Murtaza ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://w

[Wien] Error while using mBJ in version Wien2k 14.2

Dear Wien2k user In Wien2k version 11, while applying mBJ method, during SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we are unable to locate 5 or 28. Kindly help, it would be a great help. -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies

Re: [Wien] problem while plotting Electron density of othorhombic structure

essage does not come for cubic structure. Regards On Tue, Nov 8, 2016 at 2:19 PM, Tomas Kana wrote: > Dear GM Rai, > > Would you specify more what the problem is? > > The data in your case.in5 indicate that the origin > > is in (0 0 0), first end in (0 1 0) and second end in

[Wien] problem while plotting Electron density of othorhombic structure

Dear Wien2k user, I am facing trouble to plot electron density of orthorhombic structure. I can easily plot electron density for cubic structure having following planes, 0 0 0 1 0 1 0 1 1 0 1 1 3 2 3 Any one suggest me the planes for orthorhombic structure, Regards -- Dr. G. Murtaza _

[Wien] Help to run mBJ

when we give XC_MBJ in the file in0_grr to run mBJ the following error occur, lapw0 -grr is only for grr or screened exchange > stop error Regards -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies in Physics, 1-Church road G.C University, Lahore, Pakistan. Mobile# +92-321426353

[Wien] Error during optimization of spinel compound CoFe2O4

Dear all we are facing the following trouble while optimization of spinel compound. ERROR status in OPT_vol__-2.0 > stop error LAPW1 END LAPW1 END LAPW0 END PS: We have did this calculation for -5 0 5 as well but found the same error Kindly guide to overcome this problem. Best wishes -

[Wien] guidance in Wien2K installation in Ubuntu 14.04

Dear all I have a problem in installing WIEN2K package . I installed Ubuntu 14.04, but I am facing problem while installation of WIEN2K in my laptop. what I did tar -xvf WIEN2K_14.2.tar I obtained all the files, after this command gunzip *.gz in terminal there appear question Y or n, I reply y ma

[Wien] Error during initialization

Dear all, Could you please help to resolve the following error during initialization. n stop error n error: command /home/casp/Wien2k/nn nn.def failed 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w /home/casp/Wien2k/nn: /lib64/libc.so.6: version `GLIBC_2.14' not found (required by /home/casp