[Pw_forum] Error in QHA calculations

[DENIS MAGERO]

Dear all,
I,m calculating thermodynamic properties using QHA for magnesium hydride.
There is however a value of NaN for values of entropy and F_vibration.
Could someone please help.

Attached is the file.

# Zero vibration energy:      0.0053709107  (Ry/cell)
# Phonon DOS norm      :      1.998766      ! 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 k_B
#
#   T         E_internal        F_vibration          Specific heat
(C_v)       Entropy
############################################################################################################
    5.00      0.0053761511               NaN
0.0024038079                   NaN
   10.00      0.0053762656               NaN
0.0048307667                   NaN
   15.00      0.0053764576               NaN
0.0073049072                   NaN
   20.00      0.0053767292               NaN
0.0098829693                   NaN
   25.00      0.0053770872               NaN
0.0128304742                   NaN
   30.00      0.0053775527               NaN
0.0168191020                   NaN
   35.00      0.0053781734               NaN
0.0227957550                   NaN
   40.00      0.0053790267               NaN
0.0316241179                   NaN
   45.00      0.0053802120               NaN
0.0438189128                   NaN
   50.00      0.0053818386               NaN
0.0594854231                   NaN
   55.00      0.0053840137               NaN
0.0783989719                   NaN
   60.00      0.0053868337               NaN
0.1001298120                   NaN
   65.00      0.0053903795               NaN
0.1241557017                   NaN
   70.00      0.0053947154               NaN
0.1499421117                   NaN
   75.00      0.0053998891               NaN
0.1769907068                   NaN
   80.00      0.0054059335               NaN
0.2048639362                   NaN
   85.00      0.0054128686               NaN
0.2331939897                   NaN
   90.00      0.0054207041               NaN
0.2616824973                   NaN
   95.00      0.0054294410               NaN
0.2900952630                   NaN
  100.00      0.0054390741               NaN
0.3182546901                   NaN


-- 
Dennis Magero,
M.Sc Student,
Computational group,
Chepkoilel University College, ELDORET
KENYA.
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