[Wien] Type II AFM MnO

Dear WIEN2K Users, Does Wien2K write the lattice vectors out to a file somewhere? I am trying to calculate the AFM II rock-salt structure of MnO. However, as MnO has several AFM configurations possible, I would like to be able to check which one of the attached structure files corresponds to

Re: [Wien] Type II AFM MnO

Hi, This is MnO.struct which corresponds to AFM II. In xcrysden you can increase the number of units shown on the screen with Shift-n. Xcrysden can also write the lattice vectors (in file .xsf with "Save XSF Structure"). F. Tran On Thu, 5 Nov 2015, Manish Jain wrote: Dear WIEN2K Users,

Re: [Wien] question

I guess you like to calculate the Seebeck coefficient of some materials based the electronic structure calculated by Wien2k , therefore, please check the program Boltztrap. Xou will find it on the "Unsupported software goodies " page: http://www.wien2k.at/reg_user/unsupported/ Next time, please

Re: [Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5

What you wrote is right...and wrong. If you are just running 1 process at a time in the non-parallel mode, what you wrote is correct. However, in many cases one either runs many different processes simultaneously, often as many as you have cores (ignoring hyperthreading which is rarely useful

[Wien] question

the step of transport calculs ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] question

calculs of seebeck coefficient in wien2kthank's ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] question

the answer is 42, see reference given below Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut

Re: [Wien] Some error messages during Installation of WIEN2k_14.2 on CentOS6.5

Yes it is wrong. a) The memory count usually as memory/core, so if you have a 64GB node, you should most likely divide by the number of cores (and then maybe multiply by 2, because you can use multithreading with 2 cores and use 2 cores/job. b) The memory is calculated as: NMATMAX**2 * 10

Re: [Wien] RMTs changing on their own?

On 11/03/2015 02:47 PM, Laurence Marks wrote: > a) :FCHECK (bottom of case.scf) was large. This is the sum of all > the forces, and should be small. Particularly for cells without > inversion one can get bad, highly asymmetric densities in which case > MSR1a can have problems. True, I had not