[QE-users] head.x error

Hello, I have been working through the GWW examples (QE version 6.5) and all have gone fine except for example05. When it gets to the head.x step, it stops execution with the error: write_line error: fd=-1 buf=:cmd-abort exitcode=1007244805 : system msg for write_line failure : Bad file

Re: [QE-users] Carbon Nanotube work function calculation

Hi Dominik Thank you very much for the detailed explanation! Really appreciated! When you say " you can directly use the Fermi energy of said calculation and the vacuum energy you get from the planar average to calculate your work function.", I understand that my vacuum level should be derived

[QE-users] Occupation calculation - epsilon.x code

Dear QE users and developers, The epsilon.x manual (in the PP/DOC folder) shows the possibility of calculating occupations using the key "occ" within the epsilon.x. It is emphasized to be a good tool to analyze convergency against the broadening parameter and the k points sampling. However, the

Re: [QE-users] Ionization energy with HSE

Giuseppe and Michal, Thank you very much for your inputs and suggestions! On Wed, Jul 8, 2020, 04:06 Michal Krompiec wrote: > Dear Shivesh, > Try GWL (part of the QE distribution), it is perhaps the most economic way > to calculate G0W0 quasiparticle energies, the GW energy of the valence

Re: [QE-users] Occupation calculation - epsilon.x code

Dear Andrea, It would be great if you could share the new epsilon.f90 code. If it takes time to merge it with the develop branch, can you put it in a separate one for now? Best regards, Michal Krompiec Merck KGaA, Darmstadt, Germany On Wed, 8 Jul 2020 at 20:31, Andrea Ferretti wrote: > > Dear

Re: [QE-users] Error while using SCAN functional in hp.x

Thanks. Good to know. Any plan for future implementation? Best, Abhirup -- Abhirup Patra Postdoctoral Research Fellow Department of Chemistry University of Pennsylvania On Wed, Jul 8, 2020 at 12:46 PM

Re: [QE-users] Occupation calculation - epsilon.x code

Dear Anibal, you are right, it seems calculation="occ" is documented but no longer there. As far as I understand, the reason is exactly that it is preferred to directly compute the quantity of interest and perform convergence checks on it (epsilon.x should be fast enough, though).

[QE-users] Doping

Dear expert and all Doping of an atom is possible in a unit cell structure, because supercell taking a lot RAM for calculation. If it is possible , than please let me know. Thanks in advance ___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] Error while using SCAN functional in hp.x

Dear Abhirup, Currently the HP code does not support meta-GGA functionals (including SCAN). I have just added a check in the code, and now it will stop smoothly when one tries to use HP with meta-GGA. Thank you for reporting the issue! Greetings, Iurii -- Dr. Iurii Timrov Postdoctoral

[QE-users] Error while using SCAN functional in hp.x

Hello, I am trying to use the hp.x module to get self-consistent U for some systems. It works pretty well when I use PBE, however crashes with the following error while using SCAN with libxc-4.3.4- atom # 1 q point # 1 iter # 3 kpoint 1 hp_solve_linear_system: root not

[QE-users] Sign convention of magnetization

Dear all, Just a quick question. I found this discussion about the sign convention of magnetization in the forum. https://www.mail-archive.com/users@lists.quantum-espresso.org/msg09578.html After this discussion, was the convention modified or does it still remain same? Best regards,

Re: [QE-users] Ionization energy with HSE

Dear Shivesh, Try GWL (part of the QE distribution), it is perhaps the most economic way to calculate G0W0 quasiparticle energies, the GW energy of the valence band maximum is a much better estimate of IP than HOMO. Best, Michal On Wed, 8 Jul 2020 at 03:45, Shivesh Sivakumar wrote: > Hello

Re: [QE-users] Ionization energy with HSE

Dear Shivesh Sivakumar There is no difference in the calculations you mention, you can use pp.x and average.x after HSE calculations in the case of 2D to 0D systems (otherwise, in the case of fully periodic 3D systems it is nonsense to use average.x to find the vacuum level as potential

Re: [QE-users] Formation energy calculation of silicon - Reg

Dear Singaravelan, the energy of formation is defined as: E_form = E_products - E_educts For the educts you calculate the scf energy of the elements in their standard state (so for example for SiO2 you would use Si(s) and O2(g)). Formation energies for elements in their standard states (like you

Re: [QE-users] Carbon Nanotube work function calculation

The average electrostatic potential you are calculating with average.x does show microscopic oscillations that represent the atomic planes of your system (planar averages --> the 2d column as a function of the 1st one in your avg.out file). The calculation of the work function needs a fixed