[Wien] Thermal properties

Neerja neerja at ipr.res.in
Wed Sep 17 19:12:58 CEST 2003

Dear  All,

I want to know two thing, 

(1) In our input file(case.struct), we have no option for defing
    temperature. If we want to calcualte thermal properties of crystals,
    How can we define temperature in WIEN2k???

(2) How can we calcualte internal energy of any crystal structure 
    using WIEN2k??? we want to calculate bulk properties for crystals
    having crystal structure other than cubic. eg. orthorhombic,
    rhomohederal. For calculating cold pressure we can use this formula
    P (cold) = d(E_in)/dV
    E_in internal energy, and V volume of the unit cell and than bulk
    modulus, we can calulate.


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