Re: [QE-users] Zero padding FFT

> > Hi users, > > For a given orbital, coefficients in g-space are defined up to 4*ecutwfc, > a sphere. To get to the reciprocal space FFT grid, a box, do we place zeros > everywhere else (outside the sphere but inside the FFT grid)? > Yes, see developer manual, section 6.1. Note the sphere is

[QE-users] Zero padding FFT

Hi users, For a given orbital, coefficients in g-space are defined up to 4*ecutwfc, a sphere. To get to the reciprocal space FFT grid, a box, do we place zeros everywhere else (outside the sphere but inside the FFT grid)? If so, do you know where that is done in the code -- the closest I found

Re: [QE-users] [External Email] (no subject)

Hi Peshal, You can play with the following four parameters; cut off (ecutwfc and hence ecutrho), conv_thr, k mesh, and mixing_beta. Usually, I ignore this warning and should not cause a problem if it is not present in the last step of the scf calculation. Best, Hari Paudyal On Thu, Nov 12,

[QE-users] (no subject)

Hello, I was doing an nscf calculation after getting a smooth output from scf calculation of cubic CsPbI3 structure. But I encountered an error in the output file of nscf calculation as below. Error in routine c_bands (1): too many bands are not converged Then I tried increasing

Re: [QE-users] Dangling bonds with CdS

Dear Kumar There is some sort of misunderstanding here. If you remove one (S or Cd) atom, you create a (S or Cd) vacancy, which is a point defect and is not generally referred to as "dangling bond", even if its formation may involve the creation of internal dangling bonds. First of all

Re: [QE-users] npw vs npwx

Thank you both! ___ 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] Incorrect identification+generations of atoms in specialpositions (space_group options used).

Thanks, Paolo. I will try whay you say. Still, a similar thing might happen with other structures... I will try to tweak the last decimal(s), if I see any problem. El 12/11/2020 a las 17:50, Paolo Giannozzi escribió: On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra

Re: [QE-users] Dangling bonds with CdS

Thank you for your quick response. To create a dangling bond, I need to remove one atom of Cd (or S) form periodic CdS system. Is it correct method to create a Dangling bond? Dr. Sunil Kumar Ph.D (Chemical Engg. IIT Delhi) M.Tech (Chemical Engg. IIT Delhi) B.Tech (Chemical Engg. IET-CSJMU Kanpur)

Re: [QE-users] Dangling bonds with CdS

Dear Kumar In your attached file there is a correct and fully periodic CdS zincblend structure. I don't see any dangling bond. >> I have one more question. Is it sufficient to remove one atom Cd (or S) form CdS crystal To obtain what? i need to modify/regenerate pseudo-potential file

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra < jccon...@icp.csic.es> wrote: Last 11th of september I sent a similar question, but the answer, provided > by Paolo Giannozzi, did not clarify much. I can say that in that occasion I > was using qe-6.5. Should I use qe -6.6? > not

Re: [QE-users] Dangling bonds with CdS

I have carried out some dft simulations as attached file. Dr. Sunil Kumar Ph.D (Chemical Engg. IIT Delhi) M.Tech (Chemical Engg. IIT Delhi) B.Tech (Chemical Engg. IET-CSJMU Kanpur) Scientist-C and Assistant Professor CSIR-National Metallurgical Laboratory Jamshedpur-831007 http://www.nmlindia.org/

Re: [QE-users] Dangling bonds with CdS

Thankyou for your explanation regarding Dangling bond. I have one more question. Is it sufficient to remove one atom Cd (or S) form CdS crystal or also i need to modify/regenerate pseudo-potential file to calculate properties related to Dangling bond during DFT simulation? thanks Dr. Sunil Kumar

Re: [QE-users] Dangling bonds with CdS

Dear Tamas and Kumar only to add a few words to the (very pertinent) Tamas' reply: 1) Semiconductor surfaces can undergoes very complex reconstruction patterns (the 7x7 Si(111) reconstruction being likely the most famous case). You will not find complex reconstructions by simply cutting and

Re: [QE-users] Dangling bonds with CdS

Dear Dr. Kumar, I guess dangling bonds are written about in DFT textbooks of the physicists' style (in quantum chemistry, ie. clusters rather than crystals, it is less of a problem). The typical problem is that you cut chemical bonds when cleave the crystal (to get a slab). In case of bonds

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

Dear C. Conesa I was afraid I am faced exactly with the same problem you mentioned in your contribution ... But had identified 2 problems on my side instead : 1) I forget to use uniqueb = .true. => incorrect identification of special positions 2) after correcting mistake 1) I had used

Re: [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).

Problem solved on my side ... I apology for disturbing :-). The CSD Mercury software added to the CIF file from some reason some symmetry generated atoms ... It probably try to save the whole molecule (1/2 generated by mirror operation) = create incorrect cif with duplicated atoms positions

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

Dear all, Last 11th of september I sent a similar question, but the answer, provided by Paolo Giannozzi, did not clarify much. I can say that in that occasion I was using qe-6.5. Should I use qe -6.6? Regards, José C. Conesa El 12/11/2020 a las 11:30, Pietro Delugas escribió: Hi  which

Re: [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).

On Thu, Nov 12, 2020 at 12:35 PM Pietro Delugas wrote: > It tells me atom 7 and 150 overlap, 7 should be > > O -0.503 0.4513 0.3517 > well, no, 7 and 150 in the list of all atoms, not of Wyckoff positions. Atom 7 is n.4 in the list: O -0.1486 0.54916 0.09311 atom 150 is n. 41: O -0.1486

Re: [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).

It tells me atom 7 and 150 overlap, 7 should be O -0.503 0.4513 0.3517 As for 150 I don’t know, not very easy to spot in a short time. Pietro Sent from Mail for Windows 10 From: Michal Husak Sent: Thursday, November 12, 2020 12:19 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users]

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

Hi Pietro I use 6.4.1 (the latest one for witch Windows binary are available for download from QE listed WWW). The whole non functional input follows. If you can check this, it will be very helpful. Michal calculation = 'scf' etot_conv_thr = 1.46d-03 forc_conv_thr =

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

Hi which version of the code are you using ? with qe-6.6 using your parameters I got two positions site n. atom positions (alat units) 1 Zn tau( 1) = ( 0.4873906 2.5406690 1.4472625 ) 2 Zn tau( 2) = ( 0.3343454

[QE-users] Incorrect identification+generations of atoms in special positions (space_group options used).

I had carefully checked this mailing list and I had found several topic related to the same issue - QE generates multiple atoms for atoms in special positions. Not solved in any answer. What I mean: General position: x,y,z crystallographic position, atom not on a symmetry element (e.g. for