Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

t; interactions.". > Hence, no. > You might try making your own SO PPs using GBRV input files for Vanderbilt > code, but as long as they optimized the recipes for SO-free calculations, > the result might not be good. > > Best regards. > Andrii > > W dniu 2020-10-20 05:12

Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

3.08.053. > > Finally, check your basis on some known materials that contain the same > elements as your material of interest. > > Best regards. > Andrii Shyichuk > > W dniu 2020-10-20 02:10, ENDALE ABEBE napisał: > > Dear Expertise > > Let me say I am cal

Re: [QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

if I remember > correctly. > > Paolo > > On Mon, Oct 12, 2020 at 2:56 PM ENDALE ABEBE wrote: > >> Dear Expertise >> >> The suggested values of the ecutrho and ecutwfc are making my calculation >> expensive. For instance, in the pseudo potential file of Bi,

[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file?

cutoff for wavefunctions: 45. Ry Suggested minimum cutoff for charge density: 455. Ry Is there any problem if I use less values than these as much as the total energy of the system converges? Thank you in advance for your response. With Regards -- Endale Abebe Program coordinator and Le

[QE-users] Is there no trick to restart nscf after a sudden power off?

helpful for me, since I am suffering with frequent power off and using only a desktop computer (core-i7) Kind Regards -- Endale Abebe Program coordinator and Lecturer Faculty of Materials Science and Engineering Jimma Institute of Technology Jimma University P.O.Box 378, Jimma, Ethiopia Mobile

Re: [QE-users] Dipole moment of the CO2 molecule

tter, > KPOINTS gamma > to make your calculation faster while keeping the same accuracy. > > On 27 May 2020, at 03:42, ENDALE ABEBE wrote: > > Dear Experts, users and all > > I found the dipoles of CO2 calculated by Quantum ESPRESSO as : > > Computed dipole along edi

[QE-users] Dipole moment of the CO2 molecule

the sum of the electronic and ionic contributions. The input and output files are attached herewith. Since CO2 is non-polar molecule (with polar bonds), shouldn't the total dipole moment be zero? -- Endale Abebe Program coordinator and Lecturer Faculty of Materials Science and Engineering

Re: [QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE?

Dear Guido I did the projwfc.x calculation. i named the filpdos='prefix_filepdos' and filproj='prefix_fileproj'. I even tried with kresolveddos=.true. but i couldn't find any file with extension ".proj". With Regards On Mon, May 25, 2020 at 3:23 AM Guido F

[QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE?

I tried the pp/example05. I am not able to find the "prefix.proj" file. It is required by the plotband.x as I understand from line 101 of the plotband.f90. Can any one help me on how to find the "prefix.proj" file? Thank you in advance -- Endale Abebe Program coordinator

Re: [QE-users] Projected Band Structure

PRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Endale Abebe Program coordinator and Lecturer Faculty of Materials Science and Engineering J

[QE-users] How to use plotproj.x?

plotproj.x help needed ENDALE ABEBE to users 7 days ago Details Dear all I need to do some band projections to see which band has what percentage of each orbital of each species of my samples. For that, I believe I need to use the 'plotproj.x' program. I've read the previous di

[QE-users] Would you explain the input file for plotproj.x (or have typical example input file)?

My final goal of this question is to calculate the percentage contribution of each atomic orbital of each speciece for the conduction band minimum, CBM, & valence band maximum, VBM, in doped SnTe system. With Regards Endale A.G. -- Endale Abebe Lecturer Faculty of Materials Science and Eng