[Pw_forum] About Theta_D file discription
Peram sreenivasa reddy
peramsreenivas at gmail.com
Thu Oct 3 17:10:39 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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