Re: [QE-users] QE-GPU: Discrepancy in forces and problem in using OMP threading

Dear all,How can I see the location of the hole in the pp.x?I analyzed the distribution of charge density and potential.I am using non-collinear calculation.-- Best regards,Dr. Andrey Chibisov, Ph.D.Leading Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computing Center

[QE-users] positive total energy for the bulk phase Ho2WO6

regards,Dr. Andrey Chibisov, Ph.D.Leading Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computing Center of the Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttps://www.linkedin.com/in/andrey-chibisov-98625355

Re: [QE-users] How to find suitable direction for transferred momentum qi in turbo_eels.x code

ttp://people.epfl.ch/265334 From: users <users-boun...@lists.quantum-espresso.org> on behalf of Andrey Chibisov <andreichibi...@yandex.ru> Sent: Sunday, July 19, 2020 8:50:38 AM To: Quantum ESPRESSO users Forum Subject: [QE-users] How to find suitable direction for transfer

[QE-users] How to find suitable direction for transferred momentum qi in turbo_eels.x code

Dear colleagues,I try to calculate EELS spectra for graphene/hBN (two single layer).How to find suitable direction for transferred momentum qi in turbo_eels.x code for this system?I need to find acoustic plasmons modes-- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory

[QE-users] How to plot the |psi|^2 state for hole

Dear colleagues,I study hole states in B-doped silicon.How can I plot the |psi|^2 state for hole by means of 'lsign' command in pp.x?Or perhaps, is there another way? -- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computing

[QE-users] unit of noncollinear magnetization and exchange correlation magnetic field

Dear users, I study noncollinear magnetization and exchange correlation magnetic field in silicon. I need to know, what unit is used for noncollinear magnetization and exchange correlation magnetic field? Can anybody help me? --  Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher

Re: [QE-users] low band gap for heavy element containing compound

    0.13200 0.45700 >  B   0.31000 0.36800 0.95700 >  B   0.69000 0.63200 0.04300 >  B   0.69000 0.36800 0.54300 >  B   0.31000 0.63200 0.45700 > CELL_PARAMETERS (alat) >   12

Re: [QE-users] Ce19O32 cluster does not convergence

> PG > > On Sun, Sep 29, 2019 at 4:09 PM Andrey Chibisov > wrote: >> Hello. >> I study Ce19O32 cluster, but I can't get the total energy convergence. >> My input file is: >> >> calculation ='relax', >> restart_mode='from_scratch', >> !rest

Re: [QE-users] Ce19O32 cluster does not convergence

Dear Stefano,It does not help. 30.09.2019, 00:16, "Stefano de Gironcoli" :did you try using  mixing_mode='local_tf' ?stefanoOn 29/09/19 16:08, Andrey Chibisov wrote: Hello. I study Ce19O32 cluster, but I can't get the total energy convergence. My input file is: calculati

[QE-users] Ce19O32 cluster does not convergence

0. 0. 0. --  Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Laboratory of Numerical Methods in Mathematical Physics, Computing Center of the Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov https

Re: [QE-users] limit to take U value for DFT+U calculation

iling list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users  -- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computing Center of the Russian Academy of Sciences.Khabarovsk, Russi

[QE-users] bands.x publications

Hello everybody, Can anybody give reference on publications for bands.x code? I can not find something. --  Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Laboratory of Numerical Methods in Mathematical Physics, Web page: https://www.researchgate.net/profile/A_Chibisov https

[QE-users] efield_cart value

0.505945567 0.272467377 0.540685230 Si 0.992028708 0.249005866 0.528934462 Si 0.506014786 0.722253671 0.540527376 Si 0.991948924 0.745898235 0.528953697 K_POINTS {automatic} 3 6 1 0 0 0 --  Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Web page

[QE-users] How to reduce a memory for pwcond routine

Hello Dear colleagues.I use pwcond.x routine to study a conductivity for silicon.How can I reduce a memory for this routine? -- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computational Centre of the Russian Academy

[QE-users] Magnetic Field with constrained_magnetization = 'total'

) = 0.02 lambda = 0.1, nbnd = 536,. / conv_thr = 1.D-6, mixing_beta = 0.7, mixing_mode='local-TF', / ion_dynamics = 'bfgs', / cell_dynamics = 'bfgs', / ATOMIC_SPECIES Si 28.0855 Si.UPF P 30.973800d0 P.UPF ATOMIC_POSITIONS (crystal) --  Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher

[QE-users] Addition of an electron.

Dear users, Can I add or remove an electron on a particular atom, not to the whole system (as with tot_charge parameter)? How does the starting_charge(i) parameter work? -- Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Computational Centre

Re: [QE-users] Silicon conductivity

Si.Can anybody help me? Please. 18.08.2018, 16:25, "Andrey Chibisov" :Hello Dear colleagues,In PWCOND there are some examples for calculation of conductivity.I used the example02 and result were same as in example.Then I was trying to calculate conductivity for bulk Silicon by means of p

[QE-users] Silicon conductivity

          00337E81EC9D  Unknown              Unknown  Unknownpwcond.x          00406A09  Unknown              Unknown  Unknown Can anybody help me? Please. -- Best regards,Dr. Andrey Chibisov, Ph.D.Senior Researcher,Laboratory of Numerical Methods in Mathematical Physics,Computational Centre

[QE-users] starting charge on atomic type 'i'

Hello. In PWscf there is feature "starting_charge(i)" (-starting charge on atomic type 'i'). How I can manage this parameter? What units has it got? --  Best regards, Dr. Andrey Chibisov, Ph.D. Senior Researcher, Laboratory of Numerical Methods in Mathematical Physics, Computatio

[QE-users] Can I calculate projection of the density of states (PDOS) in specified direction?

Chibisov, Ph.D. Senior Researcher, Laboratory of Numerical Methods in Mathematical Physics, Computational Centre of the Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov https://www.linkedin.com/in/andrey-chibisov-98625355

Re: [QE-users] P-doped Silicon+Electric Field+noncolin does not converge

;> I think that can help you.>> Best regards,>> Christian A. Celaya>> - Mensaje original -> De: "Andrey Chibisov" <andreichibi...@yandex.ru>> Para: users@lists.quantum-espresso.org> Enviados: Martes, 22 de Mayo 2018 4:17:59> Asunto: [QE-users] P-dope

[Pw_forum] Spin magnetization

, tell me which spin is described in cases 2 and 3, electron or nuclei? --  Best regards, Andrey Chibisov. Ph.D. Senior Researcher, Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net

Re: [Pw_forum] Can I visualize the spin?

t; separately, you can also compute the difference of the two. Check > plot_num=1, spin_compoonent and plot_num=6 > > kind regards > > On 26/10/17 07:46, Andrey Chibisov wrote: >>  Dear Colleagues, >>  Can I visualize the spin? > > -- > Lorenzo Paulatto - Paris >

[Pw_forum] Can I visualize the spin?

Dear Colleagues, Can I visualize the spin? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov http://ru.linkedin.com/pub

[Pw_forum] The total forces of TiO2(101) surface do not converge

Dear Colleagues.I am studing the TiO2(101) surface. But during the structure relaxation the total energy do not converge.I attach the input file. -- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk

Re: [Pw_forum] Quantum Espresso

output file or by default it takes from prefix >>>>>> ___ >>>>>> Pw_forum mailing list >>>>>> Pw_forum@pwscf.org >>>>>> http://pwscf.org/mailman/listinfo/pw_forum >>&

Re: [Pw_forum] dielectric constant dependence on frequency

constant? By default, I get a constant value that is more like a high-frequency value, rather than a low-frequency one. 20.06.2017, 02:53, "Andrey Chibisov" <andreichibi...@yandex.ru>: > I study the Phonon code. Can I get the dielectric constant dependence on > frequency?

[Pw_forum] dielectric constant dependence on frequency

I study the Phonon code. Can I get the dielectric constant dependence on frequency? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile

[Pw_forum] Polarization of (101) SiO2 slab

constant? The cell volume or the volume of a slab structure? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov http

[Pw_forum] How to convert Rydberg unit in C/m^2

Dear Colleagues, How to convert Rydberg unit in C/m^2 in case the polarization. -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile

Re: [Pw_forum] PBESol for 2D material

um@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum  -- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, RussiaWeb page: https://www.researchgate.net/profile/A_Chibisovhttp://ru.linkedin.com/pub/andrey-chi

Re: [Pw_forum] problem plotting graphene band structure

ag Srivastava. Sure, I will convey your greetings to him. Thank you again for your reply. B. S. Bhushan   On Tue, Nov 29, 2016 at 7:49 PM, Andrey Chibisov <andreichibi...@yandex.ru> wrote:Dear B.S. Bhushan,I see you're from Gwalior. I know this institution. Unless, of course I was not mistaken.

Re: [Pw_forum] problem plotting graphene band structure

nvey your greetings to him. >> >> Thank you again for your reply. >> >> B. S. Bhushan >> >> On Tue, Nov 29, 2016 at 7:49 PM, Andrey Chibisov <andreichibi...@yandex.ru> >> wrote: >>> Dear B.S. Bhushan, >>> I see you're from Gw

Re: [Pw_forum] problem plotting graphene band structure

33d0   0.67d0   0.00d0 > > K_POINTS {crystal_b} > 5 >   0.000 0.0 0.1667 10 ! A >   0.000 0.000 0.0 20 ! G >   0. 0.57735027 0.0 20 ! K >   0. 0.0 0.0 20 ! M >   0.0 0.0 0.0 0 ! G > > Thank you very much in advance, > &

Re: [Pw_forum] spin-orbit interaction + pressure

Dear Dr. Lorenzo, Thanks a lot for your comments. 29.11.2016, 00:22, "Lorenzo Paulatto" <lorenzo.paula...@impmc.upmc.fr>: > On Monday, November 28, 2016 11:45:01 PM CET Andrey Chibisov wrote: >>  Can I use the spin-orbit interaction with pressure? > > You can, be

[Pw_forum] spin-orbit interaction + pressure

Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https://www.researchgate.net/profile/A_Chibisov http://ru.linkedin.com/pub/andrey-chibisov/55/253/986/en

Re: [Pw_forum] Si pseudopotential for Silicene

=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ >  Ecole Normale Supérieure (ENS), Département de Chimie, Paris >  Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > On Fri, 4 Nov 2016, Andrey Chibisov

Re: [Pw_forum] Si pseudopotential for Silicene

and coordinates. 2016-11-04 15:26 GMT+03:00 Максим Арсентьев <ars21031...@gmail.com>:Are you sure what you properly set coordinates? celldm(3)=c/a = 0.678182368, so you have small c.Could you check yoursef by opening output files in VESTA, xcrysden? 2016-11-04 15:09 GMT+03:00 Andrey

Re: [Pw_forum] Si pseudopotential for Silicene

17:28, Максим Арсентьев wrote: >>> Hi my old friend, >>> >>> You are now on QE forum, as I know GW in abinit allows get correct band >>> gap. Which approximation do the authors use? >>> >>> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал: &

Re: [Pw_forum] Si pseudopotential for Silicene

re (ENS), Département de Chimie, Paris>  Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935>> On Fri, 4 Nov 2016, Andrey Chibisov wrote:>>>  Dear  Ari,>>  I attached my input file and pseudopotential.>>  I used fully-relativistic case.>>>>  04.11.2016, 19:

Re: [Pw_forum] Si pseudopotential for Silicene

t correct band gap. >> Which approximation do the authors use? >> >> пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал: >>> Dear Colleagues, >>> I can not get the correct band gap for silicene. >>> I used the pseudopotential and all the parameters as

Re: [Pw_forum] Si pseudopotential for Silicene

 Greetings from Paris, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- >    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/ >  Ecole Normale Supérieure (ENS), Département de Chimie, Paris >  Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > On Fri, 4 Nov

Re: [Pw_forum] Si pseudopotential for Silicene

s use?пятница, 4 ноября 2016 г. пользователь Andrey Chibisov написал:Dear Colleagues,I can not get the correct band gap for silicene.I used the pseudopotential and all the parameters as in the work Appl. Phys. Lett. 106, 183107 (2015) (http://dx.doi.org/10.1063/1.4919885).Please help me with pseu

[Pw_forum] Si pseudopotential for Silicene

'' pseudopotential I got the band gap about 0.7 eV in K point, but according to work Appl. Phys. Lett. 106, 183107 it was 1.5 meV. -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page

Re: [Pw_forum] rectangular surface of Al2O3

w.dcb.unibe.ch > Büro: N431 > -- > >> On 04 Jul 2016, at 11:54, Andrey Chibisov <andreichibi...@yandex.ru> wrote: >> >> How to build the rectangular surface of Al2O3(0001)? >> Than, the angle be

[Pw_forum] rectangular surface of Al2O3

How to build the rectangular surface of Al2O3(0001)? Than, the angle between a and b parameters is 90 degrees. -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: https

[Pw_forum] TiO2, ZO2 and BaTiO3 nanoclusters

Dear Colleagues!I have some questions.I want to calculate the electronic structure of the TiO2, ZO2 and BaTiO3 nanoclusters and get good value of bandgap.I read the manual. So, need I take the parameters assume_isolated and lda_plus_u? -- Best regards,Andrey Chibisov. Ph.D.Numerical method

Re: [Pw_forum] projwfc.x

Dear Giovanni, Thank a lot for your answer. 25.02.2016, 22:01, "Giovanni Cantele" <giovanni.cant...@spin.cnr.it>: >>  On 25 Feb 2016, at 12:26, Andrey Chibisov <andreichibi...@yandex.ru> wrote: >> >>  Dear Colleagues. I use v5.3.0. >>  I study bulk Z

[Pw_forum] projwfc.x

: Error in routine do_projwfc (1): Cannot project on zero atomic wavefunctions! -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: http://ru.linkedin.com/pub/andrey-chibisov/55/253

[Pw_forum] K-point of silicene

K_POINTS automatic 8 8 1 0 0 0 How I can find the K-point on the band structure? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical physics Laboratory, Computational Center, Russian Academy of Sciences. Khabarovsk, Russia Web page: http://ru.linkedin.com

[Pw_forum] Atomic occupation

5 Bi Bi2 0.00.00.228701.0001.0006c 3m 6 O O3 0.00.00.446000.6801.0006c 3m Can I take account of this occupation in *.in file? -- Best regards, Andrey Chibisov. Ph.D. Numerical method of mathematical