Re: [Wien] nnn too small

Your struct file works nicely with WIEN2k_17. Update your wien2k. Note: you must follow the suggestions of sgroup ! (inversion) (PS: do you really need such a thick slab ??? for such a large cell you should use larger, carefully selected RMTs and you will need a powerful cluster with many cores

Re: [Wien] nnn too small

Okay sir i'll try to update the latest version. Thank you for your help Afiq Radzwan, Master of philosophy(Physics) candidate Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 UTM Johor Bahru, JOHOR, MALAYSIA. af...@live.utm.my afiqradzwan1...@gmail.com +601112108576

[Wien] absorption coefficient

Dear Users of Wien2k I want to simulate optical properties of a perovskite compound. In the literature people have reported a sharp peak at 1.6 eV while I am not getting it. Here is the file

[Wien] a doubt from threads in case.InM

Dear Prof. Peter, Oleg and Marks, I have two queries for case.inM First: I stuck on case.inM file where I want to fix the positions of the heavier atom for which I do not want to relax the structure. In one thread Prof Peter

Re: [Wien] a doubt from threads in case.InM

Inlined On Thu, Aug 3, 2017 at 9:49 AM, fatima DFT wrote: > Dear Prof. Peter, Oleg and Marks, > > I have two queries for case.inM > > First: > > I stuck on case.inM file where I want to fix the positions of the heavier > atom for which I do not want to relax the structure. > A comment: fixing a

Re: [Wien] a doubt from threads in case.InM

Thank you very much Sir. I feel relax now. I did a heavy calculation using 0.0. 0.0 0.0 0.0 instead of 0.0. 0.0 0.0 1.0 So I was worried to repeat the calculation by fixing the position with 0.0. 0.0 0.0 1.0. On Thu, Aug 3, 2017 at 8:31 PM, Laurence Marks wrote: > Inlined > > On Thu, Aug 3, 201

Re: [Wien] a doubt from threads in case.InM

Currently too lazy to check, are the data values x y z div (where div is the divisor)? So (x y z)/div: 0.0. 0.0 0.0 0.0 => (0, 0, 0)/0 = undefined [1] <- If it is not giving a divide by zero error [2], it sounds like the code is able to handle it and may be setting any of these divisions to 0

[Wien] What is the meaning of "split" in structgen of w2web?

Dear Wien2k users, If we open a structure in w2web, there is a option called "split" around every inequivalent atoms. What does this option do? by splitting, one single position is splitted in two positions...how these positions are correlated? Thanks in advance. with r

Re: [Wien] absorption coefficient

fatima DFT píše v Čt 03. 08. 2017 v 15:50 +0530: > Dear Users of Wien2k > > I want to simulate optical properties of a perovskite compound. > In the literature people have reported a sharp peak at 1.6 eV while I > am not getting it. > Here is the file from literature and here is the file that I go