Re: [QE-users] on k-point mesh

k2 nk3 sk1 sk2 sk3) will take care of the number of k-points dynamically (in the course of relaxations). Bests, Mahmoud From: Marcelo Falcão de Oliveira via users To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date: Wed, 14 Dec 2022 15:06:58 -0300 Subject: Re: [QE-users] on k-

[QE-users] on k-point mesh

Hi All. I wonder if there is an option to specify the k-point mesh in BZ in the form of uniform k-point density. Any comments is highly appreciated. Bests, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504

Re: [QE-users] using occupation matricx in DFT+U

DOES_NOT_READ the density from saved file and ONLY_READS wfcs from the saved files. Thank you again. Bests, Mahmoud From: Mahmoud Payami Shabestari via users To: "Matteo Cococcioni" , "Quantum ESPRESSO users Forum" Date: Tue, 13 Dec 2022 14:54:45 +0330 Subject

Re: [QE-users] using occupation matricx in DFT+U

a DFT+U calculation from a previous one, reading the potential that was saved, the code will automatically read also the occupations. I don't think you can read only the occupations at the moment, although it would not be hard to implement. Best regards, Matteo Il giorno mar 13 dic 2022

[QE-users] use occupation matrix

Dear All, Hi. For starting an scf run in DFT+U, how can I input the selfconsistent occupation matrix of a previous run? That is, how can I save a selfconsistent occupation matrix in a first run, and how can I input that to a second scf run? Any comments is highly appreciated. Best regards,

[QE-users] using occupation matrix in DFT+U

Dear All, Hi. For starting an scf run in DFT+U, how can I input the selfconsistent occupation matrix of a previous run? That is, how can I save a selfconsistent occupation matrix in a first run, and how can I input that to a second scf run? Any comments is highly appreciated. Best regards,

[QE-users] using occupation matricx in DFT+U

Dear All, Hi. For starting an scf run in DFT+U, how can I input the selfconsistent occupation matrix of a previous run? That is, how can I save a selfconsistent occupation matrix in a first run, and how can I input that to a second scf run? Any comments is highly appreciated. Best

Re: [QE-users] Hubbard_occ()

Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Tuesday, December 6, 2022 4:22:32 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Hubbard_occ() Dear Iurii

Re: [QE-users] Hubbard_occ()

it from pseudo, as mentioned in the userguide. Bests, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Tue, 6 Dec 2022 05:28:19 + Subject: Re: [QE-users] Hubbard_occ() I would try to download the latest QE version f

Re: [QE-users] Hubbard_occ()

.com/QEF/q-e/-/merge_requests/1973/diffs Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shab

[QE-users] Hubbard_occ()

Dear All, I am testing the "Hubbard_occ(ityp,i)" variable in QE-7.1 to override reading the occupation from pseudopotential. It seems that it is not functioning yet?! I get the same results for different values of Hubbard_occ. Any comment is highly appreciated. Bests, Mahmoud Payami

Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

9 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari Sent: Wednesday, November 30, 2022 9:19:52 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Last SCF step of a vc-relax job in DFT+U I found the following statement in release-notes: New in 6.7 versi

Re: [QE-users] Last SCF step of a vc-relax job in DFT+U

of this choice? Does it inform about possible transition among metastable states? Mahmoud From: "Mahmoud Payami Shabestari" To: "users@lists.quantum-espresso.org" Date: Wed, 30 Nov 2022 10:49:09 +0330 Subject: [QE-users] Last SCF step of a vc-relax job in DFT+U Dear Al

[QE-users] Last SCF step of a vc-relax job in DFT+U

Dear All, Hi. As far as I know from, in a vc-relax job for a normal system, when the calculated pressure in the last scf (which starts with optimized lattice parameters and atomic positions, while keeping other input values fixed) is much higher than default 0.5kbar value, it implies that

Re: [QE-users] scf convergency depends on the number of mpi processes !!!

ahmoud Payami Shabestari Date: Tue, 29 Nov 2022 07:43:41 +0100 Subject: Re: [QE-users] scf convergency depends on the number of mpi processes !!! On 29/11/2022 06:01, Mahmoud Payami Shabestari wrote: > Could you please give me an advice on how can I compile PWscf with any > desired higher pre

Re: [QE-users] scf convergency depends on the number of mpi processes !!!

y unstable in this respect). If you are using some exotic, little tested feature, it is conceivable that some overlooked bug in parallelization exists. In this case, the problem is easily reproducible and clearly bound to a specific feature, though. I do not see any other possibility Paolo On 28/1

Re: [QE-users] scf convergency depends on the number of mpi processes !!!

so.org/msg42591.html Sincerely, Takahiro ---Sender--- Takahiro Chiba Graduate school of CSE, Hokkaido University, Japan Group: https://www.cse.hokudai.ac.jp/en/lab/725/ Mail: takahiro_ch...@eis.hokudai.ac.jp On Tue, Nov 29, 2022 at 1:05 AM Mahmoud Payami Shabestari via users wrote:

[QE-users] scf convergency depends on the number of mpi processes !!!

Hi All, I am experiencing that the success in scf cycle depends on the number of processes used in mpirun. That is, for example, for a given scf input when I use "mpirun -np 2 pw.x < input.in", it gives the converged result in a reasonable number of iteration; but, on the other hand, if I

Re: [QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value

Dear Kazume, Thank you very much for your response. QE-6.7 works fine without that error. Best regards, Mahmoud Dear Mahmoud Payami, > 2022/11/17 23:21、Mahmoud Payami Shabestari via users のメール: > > After the first scf, I get the error message: > > ERROR(FoX) >

[QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value

Dear QE Users and Developers, I am doing a "relax" calculation using QE-7.1 with "ibrav=0" giving explicitly the values for CELL_PARAMETERS. After the first scf, I get the error message: ERROR(FoX) xml_AddAttribute: Invalid character in value I googled for this message and found the

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Dear Iurii, Many thanks for your detailed explanation. I am convinced. Best regards, Mahmoud From: Iurii TIMROV To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" , Paolo Giannozzi Date: Fri, 23 Sep 2022 09:35:42 + Subject: Re: [QE-users] Some inconsisten

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

H-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Thursday, September 22, 2022 9:03:17 PM To: Paolo Giannozzi; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Some inconsistency between QE-6.7MaX and current

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

the time to calculate force becomes larger than the time for just one iteration. Do you see any un-normal behavior in force calculation routine? Thank you very much for your comments. Bests, Mahmoud From: Paolo Giannozzi To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date

Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

, but it is not used if you explicitly specify the parallelization options (e.g. with -nk N -nd M). For the original problem: one has to see under which exact coonditions it happens Paolo On 20/09/2022 05:01, Mahmoud Payami Shabestari via users wrote: > Dear QE Developers, > Hi. > Kindly, w

[QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1

Dear QE Developers, Hi. Kindly, when I use the same scf input for QE-6.7MaX and QE-7.1, the results of forces on atoms are more or less similar but with a small difference. However, the calculated pressures are SIGNIFICANTLY_DIFFERENT. Secondly, when the number of atoms is of order say 50,

Re: [QE-users] QE-7.1 does not support NCPP

I generated proper FR-USPP with the mentioned properties, and now it works amazingly. Bests, Mahmoud From: Mahmoud Payami Shabestari via users To: "Iurii TIMROV" , "Quantum ESPRESSO users Forum" Date: Thu, 18 Aug 2022 20:39:29 +0430 Subject: Re: [QE-users] QE-7.1 d

Re: [QE-users] QE-7.1 does not support NCPP

Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Thursday, August 18, 2022 9:16:32 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-use

Re: [QE-users] QE-7.1 does not support NCPP

occupations is not allowed %% Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Mon, 15 Aug 2022 17:02:21 + Subject: Re: [QE-users] QE-7.1 does not su

Re: [QE-users] QE-7.1 does not support NCPP

sts/1948/diffs HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Monday, Aug

[QE-users] To Prof. Stefano Baroni

Dear Prof. Stefano Baroni, Hi. I would like to apologize if something went wrong, and also would like to thank for your advice. I will do my best to respect the QE community's policies, as always tried. With my best wishes, mahmoud --- Mahmoud Payami

Re: [QE-users] QE-7.1 does not support NCPP

, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Monday, August 15, 2022 12:10:30 PM To: users@lists.quantum-espresso.org Subject: [QE-users] QE-7.1 does not support NCPP Dear QE-7.1 Developers, Kindly, I tried to test

[QE-users] QE-7.1 does not support NCPP

Dear QE-7.1 Developers, Kindly, I tried to test norm-conserving PP with QE-7.1, but in the process of reading the PP information the following error appears: %% Error in routine offset_atom_wfc (1): Mismatch between the requested and available manifolds

[QE-users] treating one atom with two localized orbitals

Dear QE-7.1 Developers, Hi. For an atom having two localized uncompleted orbitals (say "d" and "f"), it seems in DFT+U approach it is better to take that orbital with less electrons as the "background part". Any comments is highly appreciated. Best regards, Mahmoud

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

by "for the sake of transparency"? Cheers, mahmoud From: Stefano Baroni To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Cc: Iurii Timrov Date: Fri, 12 Aug 2022 15:03:14 +0200 Subject: Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and Q

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

Dear Iurii, If you permit, I will sent the two inputs and outputs to your private email address. Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Fri, 12 Aug 2022 08:14:04 + Subject: Re: [QE-users] different e

Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

usanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Mahmoud Payami Shabestari via users Sent: Friday, August 12, 2022 7:48:32 AM To: Mahmoud Payami Shabestari; Quantum ESPRESSO users Forum Subject: Re: [QE-users] syntax of using star

Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

It seems that the second localized orbital is treated as "background part" and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are set to 1.0 ! mahmoud From: "Mahmoud Payami Shabestari" To: "Quantum ESPRESSO users Forum" Date: F

Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

Thank you in advance. Best regards, mahmoud From: Stefano de Gironcoli To: Mahmoud Payami Shabestari via users Date: Thu, 11 Aug 2022 21:19:56 +0200 Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom suppose your Hu

[QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

Dear QE-7.1 Developers, Hi. I would like to use the starting_ns_eigenvalue()=1.0 for two different localized orbitals of the same atom. I do not have problem in the HUBBARD card, but I do not know how to use starting_ns_eigenvalue()=1.0 for different orbital angular momenta of the same atom.

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

Of course those two configurations lead two two different meta-stable states that if one is looking for the GS it does not make a significant problem. Mahmoud Payami From: "Mahmoud Payami Shabestari" To: "Iurii TIMROV" , "Quantum ESPRESSO users Forum"

Re: [QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

), that the results of energy and geometry were different for the same input !!! Does this imply that the old versions are bug-fixed in QE-7.1? Best regards, Mahmoud From: Iurii TIMROV To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Thu, 11 Aug 202

[QE-users] different eigenvalues results for PW/example08 in QE7.1 and QE6.7

Dear QE Developers, Hi. I noticed that in example08 of PW (DFT+U applied for FeO), the eigenvalues in iteration 1 are different depending on using QE-6.7 or Qe-7.1. For example, in QE-6.7 the non-degenerate eigenvalue is for m=0, (the third one) while it is for m=2 (the fifth one) in

Re: [QE-users] problem compiling qe 7.1

Dear Federico, Hi. I had the same issue. m4 is one of the Linux packages that is needed and you have to install it before configuration of QE. If you have downloaded the QE-7.1 from the official QE download site, then you wont need any thing more. Bests, Mahmoud NSTRI, AEOI, Tehran,

Re: [QE-users] QE-7.1 and DFT+U

Dear Iurii and the Team, Thanks All. Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Wed, 29 Jun 2022 17:49:02 + Subject: Re: [QE-users] QE-7.1 and DFT+U Dear Mahmoud, > ...is reproducible

Re: [QE-users] QE-7.1 and DFT+U

st Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: Mahmoud Payami Shabestari Sent: Wednesday, June 29, 2022 4:34:44 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subje

Re: [QE-users] QE-7.1 and DFT+U

the input similar to that of example: HUBBARD {atomic} U U1 4.0 U U2 4.0 where U1 and U2 are two kinds of U atoms in 1k-AFM. Should I add something more in the input? Thank you in advance. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari

Re: [QE-users] QE-7.1 and DFT+U

quot; I do not understand what you mean. Thank you again. Best regards, Mahmoud From: Iurii TIMROV via users To: Mahmoud Payami Shabestari , "Quantum ESPRESSO users Forum" Date: Wed, 29 Jun 2022 11:44:03 + Subject: Re: [QE-users] QE-7.1 and DFT+U Dear Mahmo

Re: [QE-users] QE-7.1 and DFT+U

land > +41 21 69 34 881 > http://people.epfl.ch/265334 <http://people.epfl.ch/265334> > ------------ > *From:* users on behalf of > Mahmoud Payami Shabestari via users > *Sent:* Wednesday, June 29, 2022 1:16:53 PM > *To:* users@lists.quantum-espresso.org > *Subject:* [QE-users] QE

[QE-users] QE-7.1 and DFT+U

Dear QE developers, Hi. In the new release QE-7.1, I investigated through the example08 of PW, the example of FeO. In the release-notes, Incompatible changes, line 3, it is mentioned that "input syntax" is changed. But, comparing the results from qe-7.1 and qe-6.7, one notices significant

[QE-users] Correction to my last post: Tracing the convergence of stress

Hi, I think the reasonable way is to play with "conv_thr" and switch on "tsress". Mahmoud From: "Mahmoud Payami Shabestari" To: "users@lists.quantum-espresso.org" Date: Wed, 01 Jun 2022 09:28:49 +0430 Subject: Tracing the convergence of stress

[QE-users] Tracing the convergence of stress

Dear QE users, Hi. Kindly, I would like to calculate and trace the convergence of the stress at each iteration. It is possible to do that for the forces by slightly modifying the QEROOT/PW/src/electrons.f90. However, I did not find something like "CALL stress()". Is it possible to modify

Re: [QE-users] Questions on cp.x and pw.x

Hi. I checked my question 2, and found that in AUTOPILOT block only the parameters related to MD can be modified and NOT the parameters related to electronic structure. So, please ignore my question 2, and I am looking for answers to questions 1 and 3. Mahmoud Dear QE Experts,

[QE-users] Questions on cp.x and pw.x

Dear QE Experts, Hi. 1- I am running a cpmd simulation and would like to constrain the code uses all the values of input parameters (except for atomic positions and velocities) from the original cp.in file. How can I make it? 2- One way to achieve the goal in the 1st question seems to be

Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0

Dear Paolo, Hi and many thanks. Best regards, Mahmoud From: Paolo Giannozzi To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date: Wed, 5 Jan 2022 09:44:33 +0100 Subject: Re: [QE-users] cp.x_6.4.1 vs cp.x_7.0 I found these two commits that may explain

[QE-users] cp.x_6.4.1 vs cp.x_7.0

Dear All, Hi. In a Born-Oppenheimer MD run using cp.x , with CG electron_dyn, Verlet ion_dyn, and random ion_vel, I noticed that in cp-6.4.1, the temperature "tempp" starts from 0.0 in the first step and increases by steps, while in cp-7.0 the tempp value is quite close to the target

Re: [QE-users] controtting T in cp.x

Sorry! The subject is Controlling. From: Mahmoud Payami Shabestari via users To: "users@lists.quantum-espresso.org" Date: Sun, 02 Jan 2022 16:56:00 +0330 Subject: [QE-users] controtting T in cp.x Dear Experts, Hi and Happy New Year. I am experiencing that using Nose thermost

[QE-users] controtting T in cp.x

Dear Experts, Hi and Happy New Year. I am experiencing that using Nose thermostat in cp.x is somehow fails to control T and I have a large deviations from the target T even using fnosep in the midway of natural ionic frequencies. On the other hand, "rescaling" is quite successful. Which

Re: [QE-users] About confirmation of ground state energy of isolated atom

Dear Poonam, Hi. Maybe using atomic code and looking at the pseudo-tot-energy helps. Bests, Mahmoud --- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504

Re: [QE-users] Constrained calculation

Dear Nicola, Dear Paolo, Thank you so much for your helps. Best regards, Mahmoud From: Paolo Giannozzi To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date: Thu, 30 Dec 2021 12:52:23 +0100 Subject: Re: [QE-users] Constrained calculation Hi, in Doc

[QE-users] Constrained calculation

Hi Everybody. Is it possible I define my own constraint and thereby the relevant penalty functional for the pwscf calculations or constraints are limited to the ones listed in DOC? Any comment is highly appreciated. Mahmoud --- Mahmoud Payami NSTRI,

Re: [QE-users] Nose thermostat

E=k*(x-a0)^2/2 to the energies for a0, a0-δa, a0+δa ? Mahmoud - From: Mahmoud Payami Shabestari via users To: "users@lists.quantum-espresso.org" Date: Sat, 04 Dec 2021 19:17:47 +0330 Subject: [QE-users] Nose thermostat Dear Experts, Hi. >From literature I know how to se

Re: [QE-users] Nose thermostat

Maybe for "fnoseh", one may find the energies of unitcell around the equilibrium lattice constant, say a0, and then fit a parabola E=k*(x-a0)^2/2 to the energies for a0, a0-δa, a0+δa ? Mahmoud - From: Mahmoud Payami Shabestari via users To: "users@lists.quantum-espr

[QE-users] Nose thermostat

Dear Experts, Hi. >From literature I know how to set the value of "fnosep" for Nose thermostat. But I have no idea about "fnoseh" and "fnosee". Maybe "fnoseh" is somehow related to the torsional frequency of the crystal (???); and "fnosee" related to the ε0, the lowest eigenvalue of the

Re: [QE-users] Error when using np1, np2, np3 variables in cppp.x input

Unknown Unknown libpthread-2.28.s 150E4B267E70 Unknown Unknown Unknown libiomp5.so150E4B3A43FD Unknown Unknown Unknown Best regards, Mahmoud From: Paolo Giannozzi To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date

[QE-users] Error when using np1,np2,np3 variables in cppp.x input

Dear QE users and developers, Hi. When I use the variables as: np1=2 np2=2 np3=2 in the input file for cppp.x, it complains with error message: Error reading namelist But when I just add a line as: 2 2 2 it does nothing. I would appreciate any comment on the possible syntax error

Re: [QE-users] atomic code Ver 6.2.2

that is compliant to XMLSchema descripion. The pseudos are completely equivalent for what concerns tha calculations. Thanks for reporting about the missing documentation we will add it a.s.a.p. best regards and greetings - pietro On 11/24/21 10:09 AM, Mahmoud Payami Shabestari wrote: Dear QE Developers

Re: [QE-users] Phonons for a metal with DFT+U at finite q-points

Dear Akkarach, You may play with "alpha_mix(i)", where i is the iteration number. HTH Mahmoud --- Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504

Re: [QE-users] Temperature dependent Fermi level

Dear LIANG, Hi. As long as the energy functional is a convex one, you get the GS properties. In the DFT+U functional, one is dealing with a multi-minima energy functional, so that one has to be careful not to be stuck in metastable states. On temperature effects, as I understand, using

Re: [QE-users] Different band gap in unitcell and in supercell

For the following rule of thumb, I had implicitly assumed rectangular parallelepiped structure. For non-orthogonal lattice vectors one should use their proper perpendicular projections, say |b2,perpend|/|b1|, etc. Mahmoud Dear Poonam, Hi. For having a uniform k-mesh in the reciprocal

Re: [QE-users] Different band gap in unitcell and in supercell

Dear Poonam, Hi. For having a uniform k-mesh in the reciprocal space, one has to respect the following rule of thumb: 1- For direct lattice vectors (a1, a2, a3) obtain the reciprocal lattice vectors (b1, b2, b3). 2- By finding the ratios |b2|/|b1| and |b3|/|b1|, you will be able to choose

Re: [QE-users] occupation in biological molecules and band gap

so different answers. As just like in the tutorials I saw, each one gave me a different answer. Best wishes, José Xavier Em terça-feira, 2 de novembro de 2021 00:41:19 BRT, Mahmoud Payami Shabestari escreveu: Dear Xavier, > So, I can use the Fixed occupation and, if the energy lev

Re: [QE-users] occupation in biological molecules and band gap

CF calculation, can give the bandgap. Can I obtain the bandgap in that way? If yes, I just have to add the nbnd function in the input file? On 11/1/21 02:04, Mahmoud Payami Shabestari wrote: Dear José Xavier, Hi. Smearing for the occupations is used when the levels near HOMO are so close (comm

Re: [QE-users] occupation in biological molecules and band gap

the result of HOMO - LUMO, obtained after the SCF calculation, can give the bandgap. Can I obtain the bandgap in that way? If yes, I just have to add the nbnd function in the input file? On 11/1/21 02:04, Mahmoud Payami Shabestari wrote: Dear José Xavier, Hi. Smearing for the occupations is u

Re: [QE-users] occupation in biological molecules and band gap

is number of electrons). Mahmoud From: xavier neto via users To: Mahmoud Payami Shabestari , Quantum ESPRESSO users Forum Date: Mon, 1 Nov 2021 21:04:31 -0300 Subject: [QE-users] occupation in biological molecules and band gap Dear Mahmoud Payami, Thank you for your answer. It helps me a lot.

Re: [QE-users] occupation in biological molecules and band gap

Dear José Xavier, Hi. Smearing for the occupations is used when the levels near HOMO are so close (commonly in metals near Fermi level) that in consecutive iterations they may exchange positions and lead to nonconvergence. For semiconductors with 3-5 eV gap I think it won't help. Bests

Re: [QE-users] Calculation error Quantum Espresso 6.7

Dear Akash, Decreasing beta_mix from default value of 0.7 may solve your problem. Bests Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 From: Akash

Re: [QE-users] Hubbard-U QE vs VASP

I would like to add a few words on the comments by Iurii: Using the switch "U_projection='ortho_atomic' " had already been tested in my study of meta-stable states. It does not alter the main arguments in my case; but what I had found was that using the normalized localized atomic orbitals

Re: [QE-users] Hubbard-U QE vs VASP

Hi. DFT+U results in meta-stable states and careful analysis is needed for determining the true GS. Please look at the paper : https://arxiv.org/pdf/2108.12758.pdf which maybe useful. HTH Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504

Re: [QE-users] QE 6.8: compilation error in force_hub_gpu.f90

Dear Christoph, This problem relates to the path to libs. I usually follow the instruction in the make.inc file: # Top QE directory, useful for locating libraries, linking QE with plugins # The following syntax should always point to TOPDIR: #TOPDIR = $(dir $(abspath $(filter

[QE-users] Default value ortho_max

Dear QE Developers, Kindly, the specified value of "ortho_max" specified in "read_namelists.f90" as 300, is inconsistent with the Default value mentioned in CP_INPUT as 20. Mahmoud Payami ___ Quantum ESPRESSO is supported by MaX

[QE-users] Fwd: Fictitious kinetic energy of electrons

Sorry!!! It is resolved referring to the relevant discussions in the forum. MP From: "Mahmoud Payami Shabestari" To: "users@lists.quantum-espresso.org" Date: Fri, 01 Oct 2021 01:10:51 +0330 Subject: Fictitious kinetic energy of electrons Dear QE Users and Develo

[QE-users] Fictitious kinetic energy of electrons

Dear QE Users and Developers, Kindly, I am new to cp.x, and in the course of ionic propagation at some given temperature, I noticed that the fictitious kinetic energy increases at some finite ionic steps. This may cause ions feel erroneous forces and therefore erroneous trajectories. So I

Re: [QE-users] Seg. Fault in the writing .save step

Dear Paolo, Thank you so much. Now it is ok. Bests, Mahmoud From: Paolo Giannozzi To: Quantum ESPRESSO users Forum , Mahmoud Payami Shabestari Date: Tue, 21 Sep 2021 15:36:34 +0200 Subject: Re: [QE-users] Seg. Fault in the writing .save step Oops ... you need to change Modules

Re: [QE-users] Seg. Fault in the writing .save step

the last time I tried) but maybe there are problems under some circumstances with recent changes. Paolo On Mon, Sep 20, 2021 at 12:57 PM Mahmoud Payami Shabestari wrote: Dear Paolo, Hi again. In non_dft+u calculation, I have no SEG. FAULT problem. Is cp.x inconsistent with dft+u? Mahmoud

Re: [QE-users] Seg. Fault in the writing .save step

for building. Thank you again. Bests, Mahmoud Hi Mahmoud 1. are you running CP (which version?) with DFT+U? 2. which compiler are you using? several old versions of the Intel compiler have problems with that part of the code Paolo On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari

Re: [QE-users] Seg. Fault in the writing .save step

compiler are you using? several old versions of the Intel compiler have problems with that part of the code Paolo On Mon, Sep 20, 2021 at 10:47 AM Mahmoud Payami Shabestari wrote: Dear QE users, I am running cp.x for a given input file. The run is completed but when the program starts

[QE-users] Seg. Fault in the writing .save step

Dear QE users, I am running cp.x for a given input file. The run is completed but when the program starts to write .save files, I get the following SEG. FAULT: - writing restart file (with schema): ./temp/sio2_50.save/ forrtl: severe (174): SIGSEGV, segmentation fault

Re: [QE-users] HOMO is higher than LUMO

the issue. Do not forget to recheck k-points convergence in the new case. regards -- Lorenzo Paulatto - Paris On Feb 21 2021, at 7:05 pm, Mahmoud Payami Shabestari wrote: Dear QE-users/Developers, In DFT+U calculation of an AFM pure system, I used an input file in which I had not used "occup

[QE-users] HOMO is higher than LUMO

Dear QE-users/Developers, In DFT+U calculation of an AFM pure system, I used an input file in which I had not used "occupation" card, but only a few bands more than half of the number of electrons. Then, the SCF run was successful, and in the output I get both HOMO and LUMO values correctly

Re: [QE-users] DFT+U and metastable states

the distribution over the lowest lying levels. M Payami From: "Mahmoud Payami Shabestari" To: "users@lists.quantum-espresso.org" Cc: "mahmoud.pay...@gmail.com" Date: Fri, 19 Feb 2021 22:49:58 +0330 Subject: [QE-users] DFT+U and metastable states Dear Q

[QE-users] DFT+U and metastable states

Dear QE-users/Developers, Hi. I am trying to do an SCF calculation on a system with AFM order in z-direction with a metallic impurity atom in the unit cell. I am employing the simplest version of DFT+U (lda_plus_u_kind=0) and QE-6.7. The values of Hubbard_U is set to some non-zero value for

Re: [QE-users] Atomic code: writing the l-dependent pseudopotentials

10:48 PM, Mahmoud Payami Shabestari wrote: > Dear All, > To make more specific my question in my previous post to the list, the question > is posed in a clearer way: > According to the paper *K. Laasonen et al, PRB47 (16), 10142(1993) *, the USPP > is fully determined by the qua

[QE-users] Atomic code: writing the l-dependent pseudopotentials

Dear All, To make more specific my question in my previous post to the list, the question is posed in a clearer way: According to the paper K. Laasonen et al, PRB47 (16), 10142(1993) , the USPP is fully determined by the quantities: V_{loc}^{ion}(r), D_{nm}^{(0)}, Q_{nm}(r), and beta_n(r). I

[QE-users] atomic code: writing the local l-dependent potentials

Dear All, Kindly, using the atomic code for pseudopotential generation, I would like to add a line in some subroutine of atomic code to write as two-column l-dependent files of V_l(r) in the summation: sum_{l,m} V_l(r) |l,m>___ Quantum ESPRESSO is

Re: [Pw_forum] Pseudopotential for indium

Maybe it is not a good transferable one for your system. M. Payami Thanks Lorenzo for the suggestion. I have tried with Ecut=120 Ry and Ecutrho=1200 Ry. I get a slightly better result (but c is still very bad): 3.2168 x 3.2168 x 5.3095 as compared with: exp.: 3.2449 x 3.2449 x 4.9420 angström

Re: [Pw_forum] error compiling QE 6.2-rc

Dear Alberto, In file make.inc, choose the other definition of TOPDIR. mp -Original Message- From: alberto To: pw_forum@pwscf.org Date: Fri, 29 Sep 2017 12:27:35 +0200 Subject: [Pw_forum] error compiling QE 6.2-rc Hi, I'm trying to install last release of QE

[Pw_forum] sc effective pot in atomic code

Dear QE users and developers, Kindly, I am interested in comparing the asymptotic behaviors of V_eff or V_xc for different xc functionals using the "atomic" code. I added a few lines at the end of "new_potential.f90" file in order to write grid%r(i),vnew(i,1),vnew(i,2) in a file. Since in a

Re: [Pw_forum] weekly snapshots

ersion of QE now, you can do it via the git mirror. Snapshots may or may not be available again in the future. Paolo On Sat, Jul 8, 2017 at 3:10 PM, Mahmoud Payami Shabestari <mpay...@aeoi.org.ir> wrote: Hi Paolo, Thank you so much for your reply. You mean that practically there is

Re: [Pw_forum] weekly snapshots

7 at 8:20 PM, Mahmoud Payami Shabestari <mpay...@aeoi.org.ir> wrote: Hi Everybody, I was looking for the weekly snapshots of QE, but found that it is not updated for a few months. I do not know where can I access releases later than espresso-r13450. Best rega

[Pw_forum] weekly snapshots

Hi Everybody, I was looking for the weekly snapshots of QE, but found that it is not updated for a few months. I do not know where can I access releases later than espresso-r13450. Best regards M. Payami AEOI___ Pw_forum mailing list Pw_forum@pwscf.org

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