Dear Amit, Can you please send me your IFC file so I can test it?
Bests, Eyvaz. ------------------------------------------------------------------- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Mon, 5/24/10, Yamit <amit99266 at rediffmail.com> wrote: From: Yamit <[email protected]> Subject: [Pw_forum] About F_QHA.x To: pw_forum at pwscf.org Date: Monday, May 24, 2010, 5:01 PM Dear All I have attempted to calculate the specific heat of Si using "F_QHA.x", and the calculated Silicon phonon dos as an input. (The calculated Si phonon frequencies are in excellent agreement with available experimental data. ) As the output of "F_QHA.x", I have obtained the following results, (in QHA.out file) ############################################################################################################ # 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 ############################################################################################################ : : 295.00 0.0139740852 0.0055747646 4.6621714979 4.4956255367 300.00 0.0141222695 0.0054311560 4.6966380876 4.5742737931 305.00 0.0142715257 0.0052850687 4.7298757363 4.6521815403 310.00 0.0144218157 0.0051365259 4.7619351485 4.7293532915 : : : ############################################################################################################
