[QE-users] Fat bands production in NiO(LDA+U)

Hello All, I want to produce fat bands (orbital resolved) in NiO (LDA+U). I know the calculations of fat bands, I already did in Si. But the total band structure(a combination of all orbitals) that I m getting in NiO is similar as I obtained bands from wannier bands calculations. I am not able to

Re: [QE-users] XML Parser Error CPMD

Thank you so much Paolo! That fixed my problem. On Sun, Apr 12, 2020, 3:25 AM Paolo Giannozzi wrote: > On Sun, Apr 12, 2020 at 8:40 AM Pietro Delugas wrote: > > the problem is with the pseudo files not with the xml file produced by >> cp.x. >> > > actually it is in both: inside the xml file,

Re: [QE-users] epsilon.x

Dear altruist, I used kpoints.x to generate the uniform k-point grids this time I didn't get "Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO" message for scf and nscf calculation but got it for epsilon.x calculation and the real and imaginary parts of the

[QE-users] GWL: wfc_gamma_real only for GAMMA

Hello, I'm trying to run a GWL calculation on a small (8-atom) cell of a semiconductor, with 10x10x10 k-point sampling. Following the tutorial (and example05), I ran the pw.x scf calculation, then head.x, then a gamma-only nscf calculation, then pw4gww.x. When running pw4gww.x, I'm getting this

Re: [QE-users] non unifrom kpt grid at epsilon.x

Dear Vivek, Where did you get the pseudopotentials? I am asking this because with USPP epsilon.x doesn’t work and with the NC PP that I used, I got divide by zero error. Please it will be of great help if you let me know the source of the PP. On Thursday, April 16, 2020, Vivek Christhunathan

Re: [QE-users] non unifrom kpt grid at epsilon.x

Dear Vivek, When I run epsilon.x, I received the following error message such as 'non unifrom kpt grid'. And I added nosym = .TRUE. and noinv = .TRUE. in to my epsilon.x input file by reading other related threads but I got an another error message such as 'reading namelist ENERGY_GRID'.

[QE-users] non unifrom kpt grid at epsilon.x

Dear QE users, When I run epsilon.x, I received the following error message such as '*non unifrom kpt grid'.* And I added nosym = .TRUE. and noinv = .TRUE. in to my epsilon.x input file by reading other related threads but I got an another error message such as '*reading namelist ENERGY_GRID'*.

Re: [QE-users] Born charges of PbS

Hi Pietro, Thank you for taking the time to respond. This has been a very enlightening discussion for me. I will try the Wannier code and see what I get. Best wishes, Vahid On Apr 16, 2020, at 3:52 AM, Pietro Delugas mailto:pdelu...@sissa.it>> wrote: CAUTION: The Sender of this email is not

Re: [QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

Dear Iurii, dear Oscar Thank you for your feedback. Ok, as a summary we need a full-time PhD project or a very motivated post-doc but there is real hope that this produces a very useful tool. Not the worst start... Best Giuseppe Quoting Timrov Iurii : Dear Giuseppe, All, Thank you very

Re: [QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

Dear Giuseppe, All, Thank you very much for your comments! > 1) Do you think that further effort in the implementation of k_points > coupled with range-reparated (or even optimally-tuned-like) xc > functionals working with ACE and ecutfock in turbo_lanczos/davidson > might provide such a

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Thanks a lot, Nicola. This really helped. all best, Kan Zhang > -原始邮件- > 发件人: "Nicola Marzari" > 发送时间: 2020-04-15 17:29:25 (星期三) > 收件人: "Quantum ESPRESSO users Forum" , > zhangk...@mail.sysu.edu.cn > 抄送: > 主题: Re: [QE-users] Seeking help for SCF calculations on possible >

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

Thanks! Many thanks! Super thanks for your patient and detailed answers, Paolo. It finally got solved. Following your guidance, I will do more digging and tests on these variables. all best -原始邮件- 发件人:"Paolo Giannozzi" 发送时间:2020-04-16 15:27:06 (星期四) 收件人: "Quantum ESPRESSO users

Re: [QE-users] Seeking help for SCF calculations on possible semiconductor (Based on several error reports)

On Thu, Apr 16, 2020 at 4:05 AM wrote: 1) firstly, I used occupations = 'tetrahedra_opt'(the out1 file in > attachments), it gets a warning in line 24 but gets job done. Is this set > in related to the crystal? Is this method suitable for my system? with smearing, forces are exactly the

Re: [QE-users] safe to enable "k-point algorithm" in turbo_lanczos?

Dear Giuseppe, I think that I could answer to the first question. In linear response the exx integral are different respect with to ground state calculation, because they contain the response wavefunction, so you need three different ACE operators (without response wfc, with response wfc, with

Re: [QE-users] Born charges of PbS

Hi Vahid In principle all occupied bands could contribute to the big difference  between  the dynamical charges and the oxydation numbers. How much they contribute  depends on their polarizability. And I agree with you that following what I said about the behavior of the S-3p  band, the Pb-6s