Re: [Wien] Minimization before Volume Optimization ?

11.11.2016 02:06, Abderrahmane Reggad wrote: my question is about the determination of the magnetic ground state . Is it necessary the minimization of the atomic positions for this purpose? When you make a calculation you take _a_model_ instead of an actual sample. The choice of the model

Re: [Wien] Lastly (for size of sphere)

10.11.2016 21:33, Dr. K. C. Bhamu wrote: I am using 5% rmt reduction and after reducing rmt by 5% rmt for both Pb and I it remained same (2.5) so during initialization. So, I reduced rmt for "I" by 0.2/0.3 manually. Can I do this?? I cannot understand your message, I am afraid nobody can. > I

Re: [Wien] lapwso_mpi error

At first I would have guessed that you run out of memory (need more cores for 300 atom cells). However, the error message points to the fact that already lapw1 had a problem. Disk space ?? Or the scratch file system was changed on your batch job Try to repeat it with lapw1/lapwso in the

Re: [Wien] Minimization before Volume Optimization ?

Do you think the ground state is the state with arbitrarily choosen positions of the atoms ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] Minimization before Volume Optimization ?

Dear Gerhard Yes I did but my question is about the determination of the magnetic ground state . Is it necessary the minimization of the atomic positions for this purpose? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie

Re: [Wien] Minimization before Volume Optimization ?

Did you read the manual about how to do both at once ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H.

Re: [Wien] Minimization before Volume Optimization ?

Hello again I am still waiting for any answer for my query . every effort will be helful Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Lastly (for size of sphere)

Dear Prof. Peter I am using 5% rmt reduction and after reducing rmt by 5% rmt for both Pb and I it remained same (2.5) so during initialization. So, I reduced rmt for "I" by 0.2/0.3 manually. Can I do this?? Sincerely Bhamu ___ Wien mailing list

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

ohhh, sorry Prof. Peter. (sp) was included by mistake. I forgot to delete it. For Pb(5p): When I initialized the case I for one 5P state as core(T) and other as valance (F). The total charge leakage (not in the initialization bu it was observed in the *.outputst file) was 0.00068 with -6.0 ecut

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

Why would you do a runsp_lapw for a non-magnetic system ??? Spin-orbit is also active for a non-magnetic material. Don't mix up spin-polarization with spin-orbit PS: I'm also not sure why you want to include the Pb-5p state as valence ?? I don't think you have to use so small Pb spheres

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

Thank you Professor Peter and McLeod for your nice explanation. I have to go through the paper and then I can make a better statement. You are right Mcleod, it is orthrohombic MAPbI3 structure. Dear Prof. Peter, It is reported by Tran that mBJ is not good for effective masses:

Re: [Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures

check your k-list check if the three integers defining the k-points and the multiplier are well separated in some cases one has problems with the formatted output in the k-list when using large number of k-points Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

Very good explanation. So you should probably use SO + mBJ and see what comes out then (you should get again a good band gap, although effective masses are not necessarily improved by mBJ ...) Am 10.11.2016 um 15:24 schrieb John McLeod: I have some experience using WIEN2k for metal

[Wien] Reg: Limit of maximum number of K points to plot Fermi surfaces for different structures

Dear Wien2k and XCrySDen, I am working on FCC compounds (which have four atoms in a unit cell) with Wien2k code. To get Fermi surface i used 44x 44x 44 K-mesh, which will create 2168 k points in the Brillouin Zone. With this number of K points, i get smooth Fermi surfaces. After this, i created

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

I have some experience using WIEN2k for metal organic halide perovskites. PBE without SOC gets the correct band gap for CH3NH3PbI3 (which I assume is the compound Dr. Bhamu is studying) because of a "fortuitous" error cancellation between using PBE and ignoring SOC. This is reasonably well

Re: [Wien] vacancy

a) You must not ignore warnings of nn (and of sgroup). b) If you do and continue the initialization until it stops, it has created a wrong case.inst file, and thus this file must be removed again before you make a new trial (or make a new directory and copy just the case.struct file. So

Re: [Wien] regarding exciton binding energies and dielectric constant [updated]

I'm not the expert on that topic, but I think you mix up the two dielectric constants, which could be a semantic problem. To compare with a classic experiment, you may need to obtain the ionic contribution to the dielectric constant, which as far as I know can be done using BERRYPI. Other

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

Dear GM Rai,  will you please send me your directory with the case LiGaTe?  I will try to run x lapw5 manually from terminal. Tomas  " Dear Tomas, Thanks, for your kind reply, we tried for 3 3 3, but the result is same.  Actually, we have made good orthorhombic structure of LaMnO3,

Re: [Wien] How to use mBJ method to determine the magnetic ground state

Dear Azam Do you think that the adding of SO coupling will reduce the value of the found gap (1.3 ev ) to the exeperimental value of 0.1 eV. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien

[Wien] regarding exciton binding energies

Dear Wien2k Prof. Blaha and other Wien2k experts, To put a joint paper on complex Metal-organic halide perovskites, I am trying to reproduce some experimental results measures by my collaborator. For my complex system, I got low frequency dielectric constant value of ~5.6 and the calculated the