Re: [QE-users] 0.0000 in QHA outputs

> Let me try D3Q code. > If you can compile your own version of QE, you may want to use a recent snapshot of espresso+d3q, as I have added a few features recently. https://mycore.core-cloud.net/index.php/s/1RxbPmcxvHunFVF

Re: [QE-users] 0.0000 in QHA outputs

Dear Lorenzo, Thank you for the information. I don't have good experience with thermo_pw. Let me try D3Q code. Thank you Bhamu On Wed, Mar 24, 2021, 17:52 Lorenzo Paulatto wrote: > > Dear KC, > the QHA package has not been maintained in a while, but there are otehr > QHA packages that can

Re: [QE-users] 0.0000 in QHA outputs

Dear KC, the QHA package has not been maintained in a while, but there are otehr QHA packages that can easily interface with QE. One, written by me, is included in the D3Q code

[QE-users] 0.0000 in QHA outputs

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. in the case(H2).QHA.out file. Similar