Re: [Wien] BoltzTraP transport properties

2017-07-20 Thread Lagoun brahim
Thank you Gavin it work yes the problem is the NOCAL instead CAL thank you very much again 2017-07-21 3:49 GMT+02:00 Gavin Abo : > Sounds like that fixed the problem for you [1]. If not, do you have NOCALC > instead of CALC in case.intrans [2,3]? > > [1]

Re: [Wien] BoltzTraP transport properties

2017-07-20 Thread Gavin Abo
Sounds like that fixed the problem for you [1]. If not, do you have NOCALC instead of CALC in case.intrans [2,3]? [1] gather_energy.patch: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13418.html [2]

Re: [Wien] BoltzTraP transport properties

2017-07-20 Thread Lagoun brahim
thank you Karima I gathered the energy's files 2017-07-21 3:41 GMT+02:00 karima Physique : > If you run a parallel calculation, you must first lunch the command: > gather_energy.pl > > 2017-07-21 3:35 GMT+02:00 Lagoun brahim : > >> hallo every

Re: [Wien] BoltzTraP transport properties

2017-07-20 Thread karima Physique
If you run a parallel calculation, you must first lunch the command: gather_energy.pl 2017-07-21 3:35 GMT+02:00 Lagoun brahim : > hallo every one > > i am doing a transport properties calculation with (wien2k14.2+BoltzTraP > 1.2.5) code but when i execute: x_trans

[Wien] BoltzTraP transport properties

2017-07-20 Thread Lagoun brahim
hallo every one i am doing a transport properties calculation with (wien2k14.2+BoltzTraP 1.2.5) code but when i execute: x_trans BoltzTrP with or without the flags: (-up or -dn or -so) i have the following error message: x_trans BoltzTraP BoltzTraP vs 1.2.5 =

Re: [Wien] Questions about imposing external magnetic field on no-magnetic system

2017-07-20 Thread Karel Vyborny
Just one more (extended) comment about the effect of B on band structure: it is true that the usual concept of band structure breaks down at |B|>0. Something remains (for B||z, E(kz)=h^2*kz^2/2m for free electrons) but in any case, the replacement of canonical by kinetic momentum introduces

Re: [Wien] broblem with -orb

2017-07-20 Thread delamora
problem. When i tired to do a normal DFT+U calculation, i got this erreur ( ERROR: option -orb does not exist !) which i dont know is coming from where. Was it a magnetic, spin polarized calculation? ___ Wien mailing list

[Wien] broblem with -orb

2017-07-20 Thread AL RAHAL AL ORABI, Rabih
Dear Prof. Blaha and Wien2K users I am using Wien2K16.1 version. I did a calculation for a compounds using PBE and mbj without any problem. When i tired to do a normal DFT+U calculation, i got this erreur ( ERROR: option -orb does not exist !) which i dont know is coming from where. PS i used to

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

2017-07-20 Thread karima Physique
Thank you very much for your detailed answer What I understood from what you wrote is that the DFT does not accurately estimate the magnetic susceptibility. honestly what is encouraged me to take an interest in this property is the paper of Prof. Robert Laskowski and Prof Peter Blaha (doi:

Re: [Wien] magnetic susceptibility for a ferromagnetic metal or for a ferromagnetic semiconductor

2017-07-20 Thread pieper
From what I have understood from userguide and Prof P Blaha's replies; For semiconductor and insulator; there is the orbital part of the magnetic susceptibility only but for the metals there is also the spin part No! This is not correct. Let me expand a little on my view of this topic in

[Wien] IRREP and SYMMETSO with ferromagnetic materials

2017-07-20 Thread Fecher, Gerhard
Hi Peter, Maybe this is a little longer but I hope it helps to correct or improve SYMMETSO and IRREP. It concerns for example https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14673.html I did not realise that I was sticking with that problem not that long ago