No subject

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Doing this, one gets (from calculated):<br />
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C_v(300K)=3D2.7491*8.314=3D22.856 J/mol/K, C_v(500K)=3D24.164 J/mol/K<br />
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By the way, you have mistaken. 3N in F_QHA.f90 refers to the total number o=
f phonon modes and has no commons with "mol" unit. <br />
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Bests,<br />
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Eyvaz.<br />
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P.S. In Kittel's textbook provided C_p is about 4.7 cal/mol/K (most likely =
per atom) Introduction to solid state physics (1996); Fig.5.8<br />
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-------------------------------------------------------------------<br />
<br />
Prof. Eyvaz Isaev, <br />
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Department of Physics, Chemistry, and Biology (IFM), Linkoping University, =
Sweden <br />
<br />
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, R=
ussia, <br />
<br />
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com<br />
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<br />
--- On Mon, 5/24/10, Yamit <amit99266 at rediffmail.com> wrote:<br />
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From: Yamit <amit99266 at rediffmail.com><br />
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Subject: Re: [Pw_forum] About F_QHA.x<br />
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To: pw_forum at pwscf.org<br />
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Date: Monday, May 24, 2010, 6:28 PM<br />
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Dear Prof Nicola Marzari<br />
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Thank you for your reply! The phonon values from this work are in good agre=
ement (with error of ~1-2 %) with the values reported in Giannozzi, PRB 43-=
7231-1991.<br />
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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D<br />
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Table :(Frequency in cm^{-1},)<br />
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- & Current work & PRB 43-7231-1991 <br />
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Gamma_{TO/LO} & 525.350461 & 517 <br />
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L_{TA} & 109 & 111 <br />
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L_{LA} & 379 & 378 <br />
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=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D<br />
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As the output of "F_QHA.x", I have obtained the following results, (in QHA.=
out file)<br />
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###########################################################################=
#################################<br />
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# T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by 3N mode=
s), S in k_B<br />
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###########################################################################=
#################################<br />
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# T E_internal F_vibration Specific heat (C_v) Entropy<br />
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###########################################################################=
#################################<br />
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:<br />
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:<br />
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295.00 0.0139740852 0.0055747646 4.6621714979 4.4956255367<br />
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300.00 0.0141222695 0.0054311560 4.6966380876 4.5742737931<br />
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305.00 0.0142715257 0.0052850687 4.7298757363 4.6521815403<br />
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310.00 0.0144218157 0.0051365259 4.7619351485 4.7293532915<br />
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:<br />
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:<br />
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:<br />
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###########################################################################=
#################################<br />
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