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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