[Wien] use of wien2k for simulation of properties at higher temperature

[shamik chakrabarti]

Dear All,

I have a question regarding the use of WIEN2k for simulation of
material properties at different temperatures. Can it be used

(1) to observe the properties of a given material at different
temperaturessuch as say at -60 degree, 50 degree and at 250 degree
centigrade?

(2) If we take structures of the material at those temperatures is it be
feasible to say that simulation by using those structures will approximately
give the properties of the material at those temperatures?as DFT is a
ground state theory can WIEN2k be really used to simulate properties of
materials at higher temperature?

(3) Is molecular dynamics is possible using the newest version of WIEN2k?

We are eagerly waiting for your  response. Looking forward to you...

Shamik Chakrabarti
Research Scholar
IIT Kharagpur
Kharagpur-721302
Kharagpur
India
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[Wien] esepermin and eseper0 description

[Amene Nouri]

Hello every one
I have 2 questions:
The descriptions for esepermin and eseper0 in
case.in2 file in userguid and in "DFT and family ..." sec 6.1.4 are
different, which one is correct?
When I want to do a spin polarized calculation for a compound like Co2TiAl in 
instgen_lapw step should I choose spin up for all atoms or -up for Co and Ti 
and -nm for Al. Thanks in advance.


? Regards

 


  
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