[Pw_forum] Problem in QHA calculation

[Bramha Pandey]

you could try with non zero value of starting temperature i.e T=0.1K or 1K,
then see what happened.


On Thu, Apr 4, 2013 at 4:39 PM, zafar rasheed <zafartariq2003 at yahoo.com>wrote:

> Dear paolo
>
> Actually I want to calculate thermal properties of ZnO by introducing
> sulphur in zinc-blende phase (Using eight atoms with ibrav = 1).
>
> First I performs 1. scf calculation then 2. phonon calculation and produce
> ZnO1S.fc file then 3. This ZnO1S.fc file use in QHA code and run this QHA
> code. The ZnO1S.QHA.out file shows the following results.
>
>
>
> # Zero vibration energy:      0.0293277437  (Ry/cell)
> # Phonon DOS norm      :     24.011082      ! 3N for check purpose, N
> number of atoms in the unit cell
> # T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N
> modes), S in R
> # C_v or S in   J/(mol K): multiply  by 8.314
> # C_v or S in cal/(mol K): multiply  by 1.985
> #
> #   T         E_internal        F_vibration          Specific heat
> (C_v)       Entropy
>
> ############################################################################################################
>     0.00               NaN                    NaN
> NaN                       NaN
>     5.00      0.0300793317               NaN
> 0.2788638477                   NaN
>    10.00      0.0300935651               NaN
> 0.6381682839                   NaN
>    15.00      0.0301210193               NaN
> 1.1172445355                   NaN
>    20.00      0.0301656302               NaN
> 1.7181841655                   NaN
>    25.00      0.0302306777               NaN
> 2.3983538147                   NaN
>    30.00      0.0303177635               NaN
> 3.1017242975                   NaN
>    35.00      0.0304269434               NaN
> 3.7890528211                   NaN
>    40.00      0.0305573582               NaN
> 4.4409710005                   NaN
>    45.00      0.0307077649               NaN
> 5.0514603287                   NaN
>    50.00      0.0308768600               NaN
> 5.6219140746                   NaN
>    55.00      0.0310634489               NaN
> 6.1573325722                   NaN
>    60.00      0.0312665211               NaN
> 6.6640406791                   NaN
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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