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

2017-08-04 Thread Peter Blaha
It is NOT a divisor ! (does not make sense here). Depending on the method the 4th value is not used or is eg. a friction term for damped newton dynamics. On 08/04/2017 02:26 AM, Gavin Abo wrote: Currently too lazy to check, are the data values x y z div (where div is the divisor)? So (x y z)/

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

2017-08-04 Thread fatima DFT
So, it does not effect the results if one uses all zeros in respective row or zero at first three places (x, y, z) and 1.0 at the last place. Correct? On Fri, Aug 4, 2017 at 12:52 PM, Peter Blaha wrote: > It is NOT a divisor ! (does not make sense here). Depending on the method > the 4th value

Re: [Wien] absorption coefficient

2017-08-04 Thread fatima DFT
thank you very much Prof. Blaha and Pavel, Prof. Blaha: Yes, in the paper author reported the sharp peal for lowest exciton transition using BSE theory. Prof. Pavel: I do not have any experience about BSE calculations so for now I want to bindup the project with DFT only. I have finished the ca

[Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

2017-08-04 Thread Hung Yu Yang
Dear WIEN2k developers and users, I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV and a zigzag antiferromagnetic order in its ground state, and I have some questions as follow: 1. To assign the zigzag antiferromagnetic order, what I did is that I first made a cif file tha

[Wien] Questions about Na2IrO3 (PBE+SOC+U calculation with magnetic order)

2017-08-04 Thread Hung Yu Yang
Dear WIEN2k developers and users, I am trying to do a calculation on Na2IrO3, which has a band gap ~340meV and a zigzag antiferromagnetic order in its ground state, and I have some questions as follow: 1. To assign the zigzag antiferromagnetic order, what I did is that I first made a cif file tha

[Wien] Errors in WIENNCM

2017-08-04 Thread Jianpeng Liu
Dear Wien2k users and developers, I am using wienncm to do some non-collinear magnetic calculations. I have compiled both wien2k 17.1 and wienncm successfully, and I am able to run wien2k in both serial and parallel mode. But the noncollinear calculations always crush at the lapw1 level for wienn

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

2017-08-04 Thread Gavin Abo
Ok, thanks. I know see in the WIEN2k usersguide [1] for the NEWT method that the friction parameter ETA should effect the speed of movement when the atom is moving by the non-zero steps sizes Delta(1), Delta(2), and/or Delta(3) of the input values: Delta(1) Delta(2) Delta(3) ETA [1] http://s