Re: [Wien] gather_energy

2015-11-25 Thread Elias Assmann
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 11/25/2015 02:11 PM, emami seyyed amir abbas wrote: > Dear users > > I am trying to construct the case.energy as an input file for > BlotZtraP. My normal calculations were performed in parallel. Now I > want to use gather_energy.pl to generate

[Wien] band structure of supercell

2015-11-25 Thread mitra narimani
Hi dear Belaha I carried out anything that you and your coworkers said but I didnt reach to any conclusion aboat my problem, I work with wien2k version 13.1. Is maybe this problem from this version of wien2k? I used number 2 for line switch, the problem of my band structure is that in line 0 1

[Wien] orbital pot (DFT+U)

2015-11-25 Thread Jihoon Park
Dear users, I have tried to add GGA+U with different U values, but always get the same total energies. The steps that I did are as follows: 1. Do spin-polarized calculation. 2. setup spin-orbit coupling and orbital pot (DFT+U) together. 3. Run This procedure is very simple and straightforward,

Re: [Wien] orbital pot (DFT+U)

2015-11-25 Thread tran
Did you use run calculation with the -orb flag: runsp_lapw -orb On Wed, 25 Nov 2015, Jihoon Park wrote: Dear users, I have tried to add GGA+U with different U values, but always get the same total energies. The steps that I did are as follows: 1. Do spin-polarized calculation. 2. setup

[Wien] About material breaking

2015-11-25 Thread Muhammad Sajjad
Dear All Can we use WIEN2K fto know about breaking point of material? I know to calculate phonon spectrum (using phonopy) for the stability of material but not breaking. Also some information from elastic constant (like C11 = Young Mod.). -- Kind Regards Muhammad Sajjad Post Doctoral Fellow

[Wien] BoltzTraP

2015-11-25 Thread emami seyyed amir abbas
Dear users I am trying to obtain transport properties of a magnetic material by BoltZtrap. In case.intrans need to specify the valence electron. Now in spin polarize calculation, the valence electron must split to up and dn or the total valence electron must insert. thanks.

Re: [Wien] DSTART error

2015-11-25 Thread Laurence Marks
Without more information it is unlikely that anyone can help. How many k-pts, what RKMAX, did you check error files for lapw1, is it the struct you sent earlier? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu

[Wien] gather_energy

2015-11-25 Thread emami seyyed amir abbas
Dear users I am trying to construct the case.energy as an input file for BlotZtraP. My normal calculations were performed in parallel. Now I want to use gather_energy.pl to generate case.energy. Now, how can i run this program. What is the command for doing this? thanks