Re: [Pw_forum] problems on LiF bandstructure

Dear Giovanni and StefanoThank you for useful suggestions, and I realized the cause of the problem and fixed it. Regards Evan University of South China At 2015-12-01 23:52:02, "Giovanni Cantele" wrote: >Maybe a look to your output files might be

Re: [Pw_forum] problems on LiF bandstructure

Maybe a look to your output files might be helpful. If you do so, you discover that, for example, there are eigenvalues like k =-1. 0.5000 0. ( 1856 PWs) bands (ev): -21.6634 -3.3025 -3.3025 -2.3663 16.2882 16.2882 18.5338 20.1608 So, if the lowest band is around -21 eV

[Pw_forum] Image-charge interaction in dynamics

Dear colleagues: I am trying to set up a charged molecule (anion) dynamics on a metallic surface. To avoid dealing with a charged system, I'm using specifically generated PP, which is produced from a core-hole state of a target atom. In particular, to represent a Cl- anion, I generate PP from the

Re: [Pw_forum] problems on LiF bandstructure

On 01/12/2015 16:35, evan wrote: Hi, Paolo I increased the energy range from -20 to 25 eV for integrating the DOS, but the result does not change, it is still 6 electrons below Fermi energy in my system. how did you chose the value of 25 (... -25 i guess)? where are the s states of F in

Re: [Pw_forum] problems on LiF bandstructure

Hi, Paolo I increased the energy range from -20 to 25 eV for integrating the DOS, but the result does not change, it is still 6 electrons below Fermi energy in my system. For LDA calculation, with occupations = 'tetrahedra' defined in the nscf mode, the integerated DOS is also 6 electrons. I

Re: [Pw_forum] Fixed spin moment calculation in QE

"tot_magnetization" (at least for LSDA calculations) P. On Fri, Nov 27, 2015 at 2:28 PM, Yusuf Zuntu wrote: > Dear QE users, > > Please I want to know the input flag to use in doing High spin S = 2 and > Low spin S = 1 calculations in QE as defined in this paper >

Re: [Pw_forum] Using solvent on QE-GPU?

Dear Filippo, Thanks for your attention. I will report my findings after. Regards, Rolly -Original Message- From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf Of Filippo Spiga Sent: 2015年12月1日 22:22 To: PWSCF Forum Subject: Re: [Pw_forum] Using solvent on

[Pw_forum] Questions

Hi, dear members, I need information or worked example about how to design input parameters for nano semiconductor systems such as silicon quantum dot or quantum wires of electronic structure calculation using Quantum Espresso Package. Thank you very much for your time, Menberu

Re: [Pw_forum] problems on LiF bandstructure

On Tue, Dec 1, 2015 at 2:43 PM, evan wrote: > [...] I calculated the dos of bulk LiF, but the results seem to be > strange to me, as the integrated dos to Fermi energy (shifted to 0 eV, see > attachments) is 6 electrons, actually there 8 electrons in the primitive > unit cell of

Re: [Pw_forum] Using solvent on QE-GPU?

On Nov 30, 2015, at 11:29 AM, Oliviero Andreussi wrote: > I am just waiting for the next official release of QE to come out (this > December, as far as I know). Correct. > I am not sure Environ is fully compatible with the GPU plugin, as I have not > tested yet

Re: [Pw_forum] Fw: Query during Fermi surface calculation

Dear Giovanni, I am running my calculation using i3 processor in Ubuntu 14.04. Thanks for your reply Thanking you, Nirav Pandya,  Ph.D. Student    India  From: Giovanni Cantele To: PWSCF Forum Sent: Tuesday, 1 December 2015 3:16 PM

Re: [Pw_forum] Fw: Query during Fermi surface calculation

I think Layla is right, the atomic label used in the code is defined character*3... all your atoms and species are called "ato", and don't ask me what the code does with the rest... stefano On 01/12/2015 13:46, Layla Martin-Samos wrote: Dear Nirav, maybe you could try changing in your input

Re: [Pw_forum] Fw: Query during Fermi surface calculation

Dear Nirav, maybe you could try changing in your input (ATOMIC SPECIES and ATOMIC POSITIONS) atom 1 and atom 2 by Fe and Ni, respectively. cheers Layla 2015-12-01 10:46 GMT+01:00 Giovanni Cantele : > If your output file(s) do not show any error message, it looks

Re: [Pw_forum] Query during Fermi surface calculation

On Tuesday, 1 December 2015, Giovanni Cantele wrote: > If your output file(s) do not show any error message, it looks like an > error (to much memory used? wall clock limit exceeded in the case you use a > queuing program? …) coming from the operating system, not

Re: [Pw_forum] Fw: Query during Fermi surface calculation

If your output file(s) do not show any error message, it looks like an error (to much memory used? wall clock limit exceeded in the case you use a queuing program? …) coming from the operating system, not from QE. Usually, when you just find the output cut at some point with no apparent

[Pw_forum] Fw: Query during Fermi surface calculation

Hello everyone, Kindly reply your suggestions or any help for the said problem. Your help will be highly appreciated.  Thanking you, Nirav Pandya, Ph.D. Student India- Forwarded Message - From: nirav msc To: PWSCF Forum Sent:

Re: [Pw_forum] (no subject)

> On 01 Dec 2015, at 09:02, Tariq Sami wrote: > > Dear all, > I have a (very basic) question regarding band structure calculations. > One requires Fermi energy for band structure calculations but the are two > different Fermi energies in the > scf and nscf

Re: [Pw_forum] (no subject)

On Tuesday, December 01, 2015 08:02:12 AM Tariq Sami wrote: > Dear all, I have a (very basic) question regarding band structure > calculations. One requires Fermi energy for band structure calculations but > the are two different Fermi energies in thescf and nscf outputs. Can anyone > please

Re: [Pw_forum] (no subject)

For some non-cubic structure, even I increase the density of K points, the Nscf still gives different fermi energy level. but if I didn't use occupations = 'Tetrahedra' for NSCF, it can produce the same Fermi energy level. I suggest you try to change the occupations in nscf input file. On

Re: [Pw_forum] Using solvent on QE-GPU?

Dear Oliviero, Very kind of you offering the solution, thank you very much! I will take a look at the code and try to compile it for both CPU and GPU versions of QE-5.2.0. And I will report my findings. Thanks, Rolly From: pw_forum-boun...@pwscf.org

Re: [Pw_forum] dexx is negative also with gaupbe

Hard to say. If it happens at the first iteration with exact exchange on: there is something strange or wrong in input data. If it happens at a later stage: try to remove ecutfock (you will gain close to zero from reducing it to 380 from 440) Paolo On Fri, Nov 27, 2015 at 4:20 PM, Tiana Davide

[Pw_forum] (no subject)

Dear all, I have a (very basic) question regarding band structure calculations. One requires Fermi energy for band structure calculations but the are two different Fermi energies in thescf and nscf outputs. Can anyone please tell which one should i use and what's the basic