[Pw_forum] Regarding QHA calculations

[Kondaiah Samudrala]

Dear all,

I completed successfully phonon dispersion calculations for cubic  (ibrav=
1) compound without any imaginary frequencies. When i am trying QHA
approximation .. i got below error

#   T         E_internal        F_vibration          Specific heat
(C_v)       Entropy
############################################################################################################
    0.00               NaN               NaN
NaN                   NaN
    5.00      0.0049960582               NaN
0.0670241577                   NaN
   10.00      0.0050013101               NaN
0.3147779147                   NaN
   15.00      0.0050196360               NaN
0.8999194212                   NaN
   20.00      0.0050613782               NaN
1.7727713167                   NaN
   25.00      0.0051333709               NaN
2.7850724371                   NaN
   30.00      0.0052378692               NaN
3.8091143892                   NaN
   35.00      0.0053739475               NaN
4.7713131374                   NaN
   40.00      0.0055390448               NaN
5.6388435196                   NaN
   45.00      0.0057299757               NaN
6.4027181221                   NaN
   50.00      0.0059434901               NaN
7.0663660164                   NaN
   55.00      0.0061765495               NaN
7.6388978030                   NaN

  Is theer any error in my calculations???

with regards
S.Appalakondaiah
UOH
Hyd
India
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