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]
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]
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
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
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 =
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
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?
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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
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:
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
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
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