Sorry to disturbing all of you. ?But Really i need your's help to understand the the following results. Here i am attaching some more information which is obtained through the F_QHA.X code.
# Zero vibration energy:????? 0.0000000005? (Ry/cell) # Phonon DOS norm????? :????? 0.000000????? ! 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????? 0.0000000005????? 0.0000000005?????????? 0.0000000000 ????? 0.0000000000 ?? 10.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000000 ????? 0.0000000000 ?? 15.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000001 ????? 0.0000000000 ?? 20.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000002 ????? 0.0000000001 ?? 25.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000004 ????? 0.0000000001 ?? 30.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000010 ????? 0.0000000002 ?? 35.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000020 ????? 0.0000000005 ?? 40.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000036 ????? 0.0000000008 ?? 45.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000059 ????? 0.0000000014 ?? 50.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000090 ????? 0.0000000021 ?? 55.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000128 ????? 0.0000000032 ?? 60.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000172 ????? 0.0000000045 ?? 65.00????? 0.0000000005????? 0.0000000005?????????? 0.0000000223 ????? 0.0000000060 ?? 70.00????? 0.0000000006????? 0.0000000005?????????? 0.0000000278 ????? 0.0000000079 ?? 75.00????? 0.0000000006????? 0.0000000005?????????? 0.0000000338 ????? 0.0000000100 ?? 80.00????? 0.0000000006????? 0.0000000005?????????? 0.0000000402 ????? 0.0000000124 ?? 85.00????? 0.0000000006????? 0.0000000005?????????? 0.0000000468 ????? 0.0000000150 ?? 90.00????? 0.0000000006????? 0.0000000005?????????? 0.0000000537 ????? 0.0000000179 ?? 95.00????? 0.0000000006????? 0.0000000005?????????? 0.0000000607 ????? 0.0000000210 Now sir question remain same how i will get the Cv value in J/Mol.K from R.? Your valuable help is needed to me. On Wed, Feb 1, 2012 at 9:54 PM, bramha pandey <pandey.bramha at gmail.com> wrote: > > > Hi..Dear? QE users > > I have a problem to calculate the Cv value in J/mol.K from Cv(R gas > constant). At 300K, the value of Cv is? 0.0000002506 . I multiplied? > 0.0000002506? by 3NR(3*2*8.314) which comes 1.25*10^-5 which was very less > compare to experimental Cv value. > > Please someone help me. > Thanks in advanced for your kind help. > -- > Thanks and Regards > Bramha Prasad Pandey > Assistant Professor (Electronics and Communication Engg) > GLA Group of Institutions, Mathura. > Ph. No. 08954143009 > email id pandey.bramha at gmail.com > ? ? ? ? ? ? bpglaitm at yahoo.co.in -- Thanks and Regards Bramha Prasad Pandey Assistant Professor (Electronics and Communication Engg) GLA Group of Institutions, Mathura. Ph. No. 08954143009 email id pandey.bramha at gmail.com ? ? ? ? ? ? bpglaitm at yahoo.co.in
