Re: [QE-users] Nonlinear Core Correction

Thanks Zeeshan, this is very helpful! ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] qe-6.3 to 6.6: crash of fs.x

I think you need to use an automatic zero-centered k-point grid with tetrahedra. There is an example of usage of fs.x, with some explanations, in PP/examples/example02. Data in the xml file is in atomic "Hartree" units, not "Rydberg" ones. The reason is that the former seem to be much more

Re: [QE-users] Energy for Cells of Different Charge

Dear Robert, I guess your point is in characterizing the interaction between ionic species A and B. If you put them together in a single cell (ie. A + B) you have a good quantum chemical/physical description of the interaction. In the better case you can even simulate the charge neutral systems

Re: [QE-users] Energy for Cells of Different Charge

Dear Tamas Karpati, Yes definitely sorry for the unclear original question. The E(a+b) - [E(a) +E(b)] quantity is the one of interest here. My concern though is that the reference for total dft energies here matters as it crops up in the finals result for the formula above, even if all

Re: [QE-users] qe-6.3 to 6.6: crash of fs.x

Thank you so much! Unfortunately fs.x continues to crash with the errors Error in routine fill_fs_grid (1): cannot locate k point in the .out file, and task #15 from fill_fs_grid : error # 1 cannot locate k point in

Re: [QE-users] Error while parsing atomic position card

Thank you Sir. It's working now. Regards, Bhumika Longakshi On Tue, 29 Dec, 2020, 18:30 Stefano Baroni, wrote: > > > On 29 Dec 2020, at 09:41, Bhumika Longakshi > wrote: > > Dear All, > > I have been trying to do AIMD simulation but it is giving me an error > message: Error while parsing

Re: [QE-users] Error while parsing atomic position card

> On 29 Dec 2020, at 09:41, Bhumika Longakshi > wrote: > > Dear All, > > I have been trying to do AIMD simulation but it is giving me an error > message: Error while parsing atomic position card. I checked for the tabs. > Still it's not working. > > Below is the input script and the

Re: [QE-users] Error while parsing atomic position card

Thank you Sir for pointing out the error. It is working now. Regards, Bhumika Longakshi On Tue, Dec 29, 2020 at 3:03 PM Javier GONZALEZ PLATAS wrote: > You have I2. and not 12. in the coordinate for one of the Al atom > > Javier González Platas > Research_ID: I-1937-2015 > Orcid:

Re: [QE-users] qe-6.3 to 6.6: crash of fs.x

On Tue, Dec 29, 2020 at 11:10 AM wrote: > > outdir = './', > prefix = 'Mg3Sb2', > DeltaE = 3.0_dp, > / > use DeltaE = 3.0, or 3.0d0: 3.0_dp is not standard fortran and is not recognized in a namelist Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e

[QE-users] qe-6.3 to 6.6: crash of fs.x

Dear all, I am experiencing crash of fs.x when using versions 6.3, 6.4, 6.5 and 6.6 either. I'm running qe on the supercomputing cluster "galileo" at CINECA, Italy. I do as follows: 1) run a scf calculation mpirun pw.x -npool 4 -input scf.in > Mg3Sb2.out with scf.in

Re: [QE-users] Error while parsing atomic position card

You have I2. and not 12. in the coordinate for one of the Al atom Javier González Platas Research_ID: I-1937-2015 Orcid: -0003-3339-2998 Departamento de Física Avda. Astrofísico Fco. Sánchez s/n Apartado 456 38200 La Laguna. S/C de Tenerife T. 922 318 251 M. 629 080 140

[QE-users] Error while parsing atomic position card

Dear All, I have been trying to do AIMD simulation but it is giving me an error message: Error while parsing atomic position card. I checked for the tabs. Still it's not working. Below is the input script and the output message. Can you please help me with this? P.S. atomic positions are

Re: [QE-users] Energy for Cells of Different Charge

Dear Robert, Thanks for clarification. If I understand correctly, you intend to model A + B interaction energies using E(A) and E(B) values obtained for the separate systems. Separate means non-interacting so you lost your interaction energy in such simulations. At the atomic scale the situation