Re: [QE-users] information about PGI compiler v20+ download

Dear Louis, Thanks for your suggestion. I made the changes as you suggested, but some other compiling error in line 92 is constantly appearing. I am attaching the config.log file for you to check please... Regards, Sitangshu On Tue, Oct 20, 2020 at 9:06 PM Sitangshu Bhattacharya <

Re: [QE-users] how to select the perturbed atoms in phonon single q calculation ?

I just tried but i got the following error message: "     Error in routine phq_readin (1):     gamma_gamma tricks with nat_todo  not available. Use nogg=.true. "i'm doing single q phonon calculation any help ?On Wednesday, October 28, 2020, 05:45:15 PM GMT+4, Tamas Karpati wrote: Dear

Re: [QE-users] how to select the perturbed atoms in phonon single q calculation ?

Dear Dr. TamasI have just checked it, it is what i'm looking to exactly.what is the syntax for nat_todo ? it is not clear from ph.x documentation Can you please clarify it ? | Syntax: atom(1) atom(2) ... atom(nat_todo)  | | | | ph.x: input description | | |    | On

[QE-users] how to select the perturbed atoms in phonon single q calculation ?

Dear all  I need to calculate the the virbrational frequencies of adsorbate molecule on surface using phonon single q calculation  , in order to estimate the partition function (for entropy ,reaction rate constants). so my questions go like:  I have a large supercell (110 atoms) which means a

Re: [QE-users] Inaccurate bandstructure of InSb with PPs from QE PP-library

You never get an optical bandgap with DFT. I am not familiar with InSb. Looks like GGA or LDA level theory might give metallic behavior as in InAs. You may have to use hybrid-DFT or GGA+U. You may have to look into more in literature. On Wed, Oct 28, 2020 at 5:06 AM Ritwik Das wrote: > *Why the

Re: [QE-users] how to select the perturbed atoms in phonon single q calculation ?

Dear Omer, Did you try to use the nat_todo option in your PH.x input file? (Do not forget to list the perturbed atom indices on the last line.) ASE can use QE as "calculator" and I think it can do what you want. If not, use Phonopy. HTH, t On Wed, Oct 28, 2020 at 1:28 PM Omer Mutasim wrote:

Re: [QE-users] users Digest, Vol 159, Issue 28

Dear Bolarinwa, It would be helpful if you had written what system you're talking about. As a rule of thumb, anyway, if you have a molecule physisorbed on a surface and you want to calculate this quantity you would calculate it like this: $\Delta n(*r*) = n_{whole-system}(*n*) - (

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

On Wed, Oct 28, 2020 at 3:56 PM Timrov Iurii wrote: > > Dear Hogyi Zhao, > > The HP calculation in itself is some sort of post-processing technique also > > No. It is not a post processing technique. It is a linear response > calculation. Check the PRB 2018 paper about this approach. Thank you

Re: [QE-users] How to Calculate Charge Density Difference

Hi Guido >weight = 1, -1, -1 > are you sure this is an acceptable syntax? Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

Re: [QE-users] DFT+U calculation and Hubbard_J0 parameter

Dear Yuvam please see below. Il giorno mer 28 ott 2020 alle ore 10:58 Yuvam Bhateja ha scritto: > Hello experts, > > I have been using Quantum ESPRESSO for my project and now I wanted to > include DFT+U in my calculation. > > I was using lda_plus_u_kind = 0 (which only uses Hubbard_U

Re: [QE-users] How to Calculate Charge Density Difference

Dear Sherifdeen, you can compute the density ".charge" files for other parts of the system (e.g., your C atom and O atom, separately, or whatever you wish) then run again pp.x with input like: !! EMPTY /   nfile = 3   filepp(1)='CO-all.charge'   filepp(2)='C.charge'   filepp(3)='O.charge'

[QE-users] DFT+U calculation and Hubbard_J0 parameter

Hello experts, I have been using Quantum ESPRESSO for my project and now I wanted to include DFT+U in my calculation. I was using lda_plus_u_kind = 0 (which only uses Hubbard_U parameter) along with Hubbard_J0. For example- lda_plus_u_kind=0 Hubbard_U(1)=5.0 Hubbard_J0(1)=0.48 Using the above

Re: [QE-users] How can we decide the spin state of the relaxed structure

Dear Andrii Shyichuk, > From your magnetization data I can see that there is a significant > spin-down on Co and some significant spin-ups on the other sites. > This fact on itself indicates two or more magnetization sites, no matter > what the total magnetization says. If you wanted it to be on

[QE-users] How to Calculate Charge Density Difference

Dear all, I am new to QE and currently trying to lay my hands on charge density difference calculations. Using instructions from the mailing list and other internet sources, I have been able to perform the charge density for the composite and each of the constituent material using the same atomic

Re: [QE-users] Error in DFT+U calculation

Dear Yogesh Kumar, Before asking questions on the pw_forum it use useful to browse the pw_forum archive and check whether same/similar questions were already asked in the past. I did this exercise for you and I found the solution for your problem:

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

Dear Hogyi Zhao, > The HP calculation in itself is some sort of post-processing technique also No. It is not a post processing technique. It is a linear response calculation. Check the PRB 2018 paper about this approach. Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX -