Re: [Wien] Minimization before Volume Optimization ?

2016-11-10 Thread Lyudmila Dobysheva
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)

2016-11-10 Thread Lyudmila Dobysheva
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

2016-11-10 Thread Peter Blaha
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 ?

2016-11-10 Thread Fecher, Gerhard
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 ?

2016-11-10 Thread Abderrahmane Reggad
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 ?

2016-11-10 Thread Fecher, Gerhard
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 ?

2016-11-10 Thread Abderrahmane Reggad
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)

2016-11-10 Thread Dr. K. C. Bhamu
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]

2016-11-10 Thread Dr. K. C. Bhamu
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]

2016-11-10 Thread Peter Blaha
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]

2016-11-10 Thread Dr. K. C. Bhamu
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

2016-11-10 Thread Fecher, Gerhard
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]

2016-11-10 Thread Peter Blaha
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

2016-11-10 Thread Peram sreenivasa reddy
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]

2016-11-10 Thread John McLeod
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

2016-11-10 Thread Peter Blaha
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] Problem with Xcrysden (FS)

2016-11-10 Thread Peter Blaha
Probably WIEN2k was not installed properly (did you use "expand_lapw" which generates the links between x_lapw and x ??). Or your environment is not ok (did you run "userconfig_lapw" ???) Open a terminal window and type: which x Does it know the "x" command ??? Am 10.11.2016 um 07:34

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

2016-11-10 Thread Peter Blaha
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] regarding exciton binding energies and dielectric constant [updated]

2016-11-10 Thread Dr. K. C. Bhamu
Dear Prof. Peter and Experts This is with some more information: To put a joint paper on complex Metal-organic halide perovskites, I am trying to reproduce some experimental results measured by my collaborator. For my complex system, I got low frequency dielectric constant value of ~5.6 (at

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

2016-11-10 Thread sikander Azam
Resp. Sir. I hope so. Regards Sikander On 10 Nov 2016 13:49, "Abderrahmane Reggad" wrote: > 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:

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

2016-11-10 Thread Tomas Kana
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

2016-11-10 Thread Abderrahmane Reggad
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

2016-11-10 Thread Dr. K. C. Bhamu
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