Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

Dear Prof Giannozzi, I am a metallurgist (like the old fashioned type that heat and beat metals and cast molten steel) and I am trying to shift careers. Being unemployed is not fun. Last year, I followed the recipes I found recommended on the internet and loaded and compiled the QE v6.9. Since th

Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

Dear José, what is the Fermi energy? Well, at 0K it tells you that all states below are occupied and all states above are unoccupied. Yet, if you have a band gap, as in your case, the Fermi energy could be anywhere in the band gap and this wouldn't change a thing - standard DFT is for 0K and th

Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

Dear Giannozzi, Yes, the bandgap and peaks are the same with a shift in the axis x. However, all the tutorials I've watched and read showed me that, by using the Efermi to set the zero in the graph, the last peak of the valence band should end in the zero (as in my reference). But, in my case,

[QE-users] Error in routine hp_readin (1): Calculation of Hubbard parameters with the background is not implemented

Dear Prof. and experts I am interested in extended Hubbard model parameter calculation (DFT+U+V) with background orbital hybridization both onsite (s with p orbital) and 1st nearest neighbour intersite, as we are expecting this V parameter will play the most important role to describe our system. F

Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

Try the newest QE version (v.7.0). If you still have the same problem, please report it in such a way that it can be reproduced. Paolo On Tue, Jan 4, 2022 at 3:42 PM deepti rajpoot wrote: > I am using Intel-2019 also but same problem with this compiler. > ᐧ > > On Tue, Jan 4, 2022 at 7:52 PM d

Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

I am using Intel-2019 also but same problem with this compiler. ᐧ On Tue, Jan 4, 2022 at 7:52 PM deepti rajpoot wrote: > Sir, I am using Intel-2018. > > Is there any way to solve this problem using Intel-2018 in QE-6.6/6.5? > > > > Thank you > > > > > > On Tue, Jan 4, 2022 at 12:22 PM deepti raj

Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

Sir, I am using Intel-2018.Is there any way to solve this problem using Intel-2018 in QE-6.6/6.5? Thank you  On Tue, Jan 4, 2022 at 12:22 PM deepti rajpoot wrote:Dear users,I am facing issues in running NSCF and PDOS calculations using Q.E.6.6/6.5. I am getting a segment

Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

Sir, I am using Intel-2018.Is there any way to solve this problem using Intel-2018 compiler with 6.6/6.5? Thank you Sent from Mail for Windows From: deepti rajpootSent: Tuesday, January 4, 2022 12:22 PMTo: users@lists.quantum-espresso.orgSubject: Problem with NSCF and PDOS calculations (with vacuum

Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

Dear Xavier: As a postscript, you may seem that the Fermi level in the figure 2 (normal_dos.dat) is overlapping with the occupied/empty state. Note that it was a rounded DOS figure with the smearing parameter and the Fermi level is just below the empty state (LUMO). You can directly check it by

Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

Dear Xavier: As stated by Dr. Paolo, the figures you attached are fundamentally identical and that indicates both of your calculations are correct. In the figure 2 (normal_strange.pdf) the Fermi level is at the 0 eV and there is no state between 0 eV and -5 eV. The region is called energy gap. I

Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

Are you using an old version of the Intel compiler? Some versions have a problem leading to a crash when an xml file with DFT+U information is read. Paolo On Tue, Jan 4, 2022 at 7:53 AM deepti rajpoot wrote: > Dear users, > I am facing issues in running NSCF and PDOS calculations using > Q.E.6.

Re: [QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

The two figures are exactly the same, only the origin of the x axis is shifted. Paolo On Tue, Jan 4, 2022 at 10:29 AM José Xavier via users < users@lists.quantum-espresso.org> wrote: > Dear Nishidate, > > Thank you for your answer. > > I don't know if I understood... Could you explain me better

[QE-users] Assunto: Re: Assunto: Re: Difference in Fermi energy by increasing k-points

Dear Nishidate, Thank you for your answer. I don't know if I understood... Could you explain me better what should I do, please? I'm sending a figure of my DOS plotted using the HOMO and the EFermi as the zero, respectively, to make my doubt clearer.  I learned that I should use a "large" num