[QE-users] Regarding supercell

Respected sir/madam, Referring a paper on calculation of energy with vacancy in CaO, I want to re-calculate the energy with the same number of atoms used in the paper. They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From this information, is it possible to know what could be

Re: [QE-users] Energy calculation

Respected sir/madam, Referring a paper on calculation of energy with vacancy in CaO, I want to re-calculate the energy with the same number of atoms used in the paper. They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From this information, is it possible to know what could be

Re: [QE-users] negative phonon frequencies for InAs in QE 6.5

Thanks Paolo. When I introduced small smearing( about 0.02eV) the issue is resolved. The smearing is significantly smaller than the bandgap. So is introducing smearing for semiconductors correct? On Fri, Jan 17, 2020 at 12:32 PM Paolo Giannozzi wrote: > "Negative" actually means "imaginary". If

Re: [QE-users] negative phonon frequencies for InAs in QE 6.5

"Negative" actually means "imaginary". If "negative" frequencies appear in the three zero-frequency acoustic phonons at Gamma, and if they are small (no more than a few tens of cm-1), there is nothing to worry about: http://www.quantum-espresso.org/resources/faq/phonons#7.2 Paolo On Thu, Jan 16,

Re: [QE-users] Possible bug in QE6.5 when calculating DOS using mGGA functions

Dear Muhammad, the first of the two issues should have been fixed in one of the recent commits in the develop branch of QE on GitLab repository, together with a factor 2 correction on the libxc-gga functionals. Please try your DOS calculation by downloading the latest develop version. Best

Re: [QE-users] How to use SCAN functional

Dear Valentina, Maybe you can find some useful information in a previous thread on rvv10+scan calculations at https://lists.quantum-espresso.org/pipermail/users/2019-June/042912.html Regards, Claudio On Fri, Jan 17, 2020 at 11:23 AM Valentina Cantatore wrote: > Dear Quantum Espresso people,

Re: [QE-users] (no subject)

For versions previous to 6.5: run the appropriate executable generate_*_kernel_table.x, move the file it produces where pseudopotentials are For version 6.5, there is no need to do anything Paolo On Thu, Jan 16, 2020 at 2:54 AM 角野 樹 wrote: > Can you tell me the steps to create the interaction

[QE-users] How to use SCAN functional

Dear Quantum Espresso people, For some reasons I would like to start calculation using SCAN functional on Hg Cuprates. Can someone give me a hint on where to start, which libraries to use and, mostly, if it is possible to run such calculations? Thank you very much for your support. Best