Dear Quantum Espresso/QHA Users I am trying to calculate the entropy of a molecule (49atoms, C and H) in the gas phase using QHA provided with QE6.6. I could run the examples supplied with the QHA code. But when I run it for H2 molecule, I always get 0.0000 in the case(H2).QHA.out file. Similar information (0.000) is written in other files also.
What could be wrong? I have edited the Edit_Me file properly. Few header rows from H2.QHA.out file is mentioned below while the entire directory can be downloaded from here <https://we.tl/t-EfBU7ZFvWE>. # Zero vibration energy: 0.0000000000 (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 0.0000000000 0.0000000000 0.0000000000 0.0000000000 *>> I used step 0.75 too* 10.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000 15.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000 20.00 0.0000000000 0.0000000000 0.0000000000 0.0000000000 Any help would be appreciated. Regards KC Bhamu(Ph.D.) University of Ulsan South Korea
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