[Pw_forum] About Theta_D file discription

Peram sreenivasa reddy peramsreenivas at gmail.com
Mon Oct 7 07:34:01 CEST 2013


Dear pw_forum,

I am giving my Theta_D file which is generated as one of the output file
after running QHA.

I know that the First column is temperature and the second column is Debye
temperature.

I want to know what are the remaining two columns.
In Debye.f90 file it is indicated as CV_tot and coefficient. What these two
are indicating ?

# factor ===  1.0000
# The first   moment of phonon frequencies <w>  :         200.29 [cm^-1]
6.07 [THz]
# The second  moment of phonon frequencies <w^2>:       46946.20 [cm^-2]
43.11[THz^2]
# Debye temperature via the first   moment of phonon frequencies:
384.25[ K]
# Debye_{\infty}    via the second  moment of phonon frequencies:
402.47[ K]
    3.00      512.70      0.00018752      0.00018752
    6.00      498.04      0.00163656      0.00163656
    9.00      482.66      0.00606860      0.00606860
   12.00      459.53      0.01666791      0.01666791
   15.00      425.94      0.04088001      0.04088001
   20.00      373.58      0.14337532      0.14347501
   30.00      332.41      0.67825579      0.67834145
   40.00      330.28      1.52934594      1.52941690
   50.00      337.83      2.48113450      2.48117822
   60.00      347.09      3.42234060      3.42234636
   70.00      355.71      4.30864414      4.30863508
   80.00      363.09      5.12185893      5.12193087
   90.00      369.21      5.85523671      5.85522044
  100.00      374.22      6.50858744      6.50853649
  110.00      378.32      7.08580802      7.08578029
  120.00      381.70      7.59310901      7.59314493
  130.00      384.50      8.03771826      8.03765053
  140.00      386.83      8.42701805      8.42704144
  150.00      388.81      8.76803349      8.76794904
  160.00      390.50      9.06717130      9.06707787
  170.00      391.93      9.33011966      9.33008322
  180.00      393.17      9.56184284      9.56194230
  190.00      394.27      9.76662640      9.76671936
  200.00      395.24      9.94814538      9.94818992
  210.00      396.10     10.10953936     10.10956407
  220.00      396.88     10.25348586     10.25345863
  230.00      397.58     10.38226762     10.38224042
  240.00      398.21     10.49783224     10.49784652
  250.00      398.80     10.60184378     10.60180323
  260.00      399.33     10.69572679     10.69572173
  270.00      399.84     10.78070364     10.78065983
  280.00      400.29     10.85782588     10.85791911
  290.00      400.75     10.92800053     10.92798968
  300.00      401.16     10.99201218     10.99205501
  310.00      401.57     11.05054144     11.05052223
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