[Pw_forum] Problem in QHA calculation

[zafar rasheed]

Dear paolo



	
	
	
	
	
	



	
	
	
	
	
	


Actually I want to calculate thermal
properties of ZnO by introducing sulphur in zinc-blende phase (Using
eight atoms with ibrav = 1). 

First I performs 1. scf calculation
then 2. phonon calculation and produce ZnO1S.fc file then 3. This
ZnO1S.fc file use in QHA code and run this QHA code. The
ZnO1S.QHA.out file shows the following results.





# Zero vibration energy:      0.0293277437  (Ry/cell)
# Phonon DOS norm      :     24.011082      ! 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 R 
# C_v or S in   J/(mol K): multiply  by 8.314 
# C_v or S in cal/(mol K): multiply  by 1.985 
#
#   T         E_internal        F_vibration          Specific heat (C_v)       Entropy
############################################################################################################
    0.00               NaN                    NaN                    NaN                       NaN
    5.00      0.0300793317               NaN           0.2788638477                   NaN
   10.00      0.0300935651               NaN           0.6381682839                   NaN
   15.00      0.0301210193               NaN           1.1172445355                   NaN
   20.00      0.0301656302               NaN           1.7181841655                   NaN
   25.00      0.0302306777               NaN           2.3983538147                   NaN
   30.00      0.0303177635               NaN           3.1017242975                   NaN
   35.00      0.0304269434               NaN           3.7890528211                   NaN
   40.00      0.0305573582               NaN           4.4409710005                   NaN
   45.00      0.0307077649               NaN           5.0514603287                   NaN
   50.00      0.0308768600               NaN           5.6219140746                   NaN
   55.00      0.0310634489               NaN           6.1573325722                   NaN
   60.00      0.0312665211               NaN           6.6640406791                   NaN

Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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