Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells?

Hi, Ludwig Raman modes should be calculate in primitive unit cell so you get the correct number of phonon modes. In silicon you get six modes -- triply degenerate Raman mode and three acoustic modes. Sincerely yours, M.V.Kondrin On Nov 12 2023, ludwigboltzmann.s...@nycu.edu.tw wrote: Dear u

Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2

Dear Giuseppe, I believe that your bilayer MoS2 structure is not fully relaxed. What is the interaction between VdW bound layers? How it is accounted for in your calculations? So, it can be possible that negatve frequencies are just very small positive frequencies which are not precisely calcul

Re: [QE-users] Supercell and surface creation

On 03/24/2023 02:51 PM, IBRAHIM SA'ADU wrote: Please how can create a 5x5x1 supercell and (0,0,1) surface. Regard ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russ

Re: [QE-users] Problem with PBE0 calculation

cture (and the DOS) can depend on the localization of electronic charge on defects that can be seen as "deep" or "shallow" by different GGA or EXX functionals. The best method to use depend on Rameswar's purposes. Best Giuseppe Quoting mkondrin : I also performed calc

Re: [QE-users] Problem with PBE0 calculation

I also performed calculations using HSE06 functional for obtaining electron DOS (using projwfc.x). It is compatible with hybrid functionals and usually provide correct values of electron bandgaps. After that I just used "scissors" operation on electron band structure obtained using standard PBE

Re: [QE-users] Electron Phonon Calculation: tolerance limit for P

Dear Ramesh, Yes, you are right. If you include option la2F=.true. Matdyn.x program will calculate lambda file. All examples in tuturial of S. Ponce include this option. Resulting lambda file is presented in page 7 of the same tutorial. Sincerely yours, M. Kondrin On Oct 28 2022, Ramesh Kum

Re: [QE-users] Electron Phonon Calculation: tolerance limit for P

Hello, Xavier! Is all these efforts (increasing ecut to 200 Ry) are just make one to believe that frequency of acoustic modes at Gamma point is zero? Sincerely yours, M. V. Kondrin On Oct 27 2022, Bidault, Xavier wrote: Hello Ramesh, Norm-conserving (NC) pseudopotentials (PP) require high

Re: [QE-users] Electron Phonon Calculation: tolerance limit for P

Dear Ramesh, It seems to me that some small negative values in phonon calculations is unavoidable. They occur rather sporadically (especially for acoustic modes in Gamma point) and the best way to deal with them is just ignore them. For electron-phonon calculations it is better not to use lamb

Re: [QE-users] High-entropy oxides

Hi Connor, Convergence means that changing some input parameter you get variation of structure energy is in the margin set according to certain criteria. So, if you think that energy upon variation ecutwfc from 70 to 80 changes not much then you can consider your calculations converged. As a

Re: [QE-users] Getting rid of negative values of phonon frequencies for lambda.x calculation

proof" against negative frequencies. Still I have a question. If it will come to publication, how can I cite matdyn.x program and algorithm it used to calculate Tc (with this accounting for negative frequencies)? Sincerely yours, M.V. Kondrin On Sep 13 2022, mkondrin wrote: De

[QE-users] Getting rid of negative values of phonon frequencies for lambda.x calculation

Dear QE developers and users! I encountered a problem calculating Tc of certain material. During calculations of its phonon dispaersion I obtain negative (bat small in absolute value) of three acoustic modes in Gamma point (all other modes are positive). So, this prevents obtaining Tc values o

Re: [QE-users] Negative phonon frequency at qpoints away from Gamma

Dear Dr. Jie Peng, Recently I have encountered the similar problem but for pure hypothetical structure which I also do not know how to resolve. Still just as a suggestions I believe that in you case your option 3) is the most probable. Pay attention that the experimentally observed structure

Re: [QE-users] Error received when applying non-hydrostatic pressure at vc-relax

On 16.07.2021 10:59, Arif Emre Yarimbiyik wrote: Hi, I am trying to calculate the electronic structure of semiconducting crystals such as GaAs under pressure. The flow that I am applying is: - optimize the geometry with vc-relax, where I enter the desired pressure at 'press' - use the resulting

Re: [QE-users] Error in routine davcio (3): wrong record length

Dear Sidrah, nat=5 is wrong, you have much larger number of atoms. Sincerely yours, M. V. Kondrin On 19.06.2021 11:07, Sidrah Younus Khan wrote: Dear QE users, I am facing the error in scf calculations before the LDA+U calculations for the strontium titanate system. Please guide me in sorting

Re: [QE-users] How to optimize nanoparticle of CoFe2O4

gnaturevirality5&;> Sender notified by Mailtrack <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> 06/08/21, 02:50:17 PM On Tue, Jun 8, 2021 at 2:45 PM mkondrin wrote: On 08.06.2021 13:01, Shivam Kansara wrote: Than

Re: [QE-users] How to optimize nanoparticle of CoFe2O4

slurm-1536270.out) and you will get an idea what is wrong with your structure. Hope this helps. Sincerely yours, M. V. Kondrin On Tue, Jun 8, 2021 at 2:24 PM mkondrin wrote: On 08.06.2021 12:20, Shivam Kansara wrote: Dear all, Herewith I am attaching the input & output files of CoFe2O4 a

Re: [QE-users] under pressure PbTaSe2 vc-relax calculation

Dear Rencong, I believe that the last step in vc-relax calculations is made in slightly different Brillouin zone (calculated in relaxed variable cell parameters), so the pressure calculated in the last step may be different from whose obtained in the previous step (where Brillouin zone of the

Re: [QE-users] occupation=smearing and magnetic moment

obtained during "fixed" calculations. On Thu, 15 Apr 2021 at 14:41, mkondrin wrote: On 15.04.2021 15:23, Evgeny Permyakov wrote: Dear QE users! I found that the calculated magnetic moment of the minimal cell of LaFe4P12 depends on whether I use occupations=smearing, specifically

Re: [QE-users] occupation=smearing and magnetic moment

On 15.04.2021 15:23, Evgeny Permyakov wrote: Dear QE users! I found that the calculated magnetic moment of the minimal cell of LaFe4P12 depends on whether I use occupations=smearing, specifically I get magnetisation about 2.7 Bohr/cell for occupations=fixed and zero magnetisation for occupations

Re: [QE-users] Compiling QE with libxc support

On 30.12.2020 18:13, mkondrin wrote: $ls /usr/include/xc* xc.hxc_f90_lib_m.modxc_funcs.h xc_funcs_removed.h xc_funcs_worker.h xc_version.hxcb/ xc_90... is in place, xc_f03.. is nowhere to be found. I believe that this is an error in libxc library. I have also

Re: [QE-users] Compiling QE with libxc support

he headers first, to see if they are in place (locate the file xc_f03_lib_m.mod). They should be in a libxc folder named 'include'. If they are not available there might be some problems in the installation/arrangement of the libxc folders. Cheers, Fabrizio On Wed, Dec 30, 2020 at 2:46 PM m

Re: [QE-users] Compiling QE with libxc support

user_guide (Doc folder)? WIth version 4.3.4 is better to use the flag -lxcf03 for the headers in make.inc. Cheers, Fabrizio On Wed, Dec 30, 2020 at 1:01 PM mkondrin wrote: When I have tried another way (editing make.inc file after simple ./configure) make command stops with error: /usr/lib//libxc.so

Re: [QE-users] Compiling QE with libxc support

When I have tried another way (editing make.inc file after simple ./configure) make command stops with error: /usr/lib//libxc.so: undefined reference to `xc_erfcx' So it seems to be a fault of libxc. Sincerely yours, Mikhail Kondrin On 30.12.2020 14:54, mkondrin wrote: Dear QE devel

[QE-users] Compiling QE with libxc support

Dear QE developers and users, I have tried to compile QE with libxc support but have failed. libxc (4.3.4) was configured and 'make installed' with ./configure --enable-shared=yes --prefix=/usr/lib in /usr/lib all required libraries are present: $ls /usr/lib/libxc* /usr/lib/libxc.a /usr/li

Re: [QE-users] Phonon PARTIAL dos

Dear Ahmad, First of all you need to propose procedure to define PROJECTED phonon DOS. How do you propose to do it? Sincerely yours, Mikhail Kondrin On Dec 27 2020, Sohail Ahmad via users wrote: I calculated phonon and total phonon dos How can i get Phonon DOS of EACH ATOM I am using QE 6.

Re: [QE-users] I have failed to reproduce phonon DOS of germanium

Kondrin On 24.12.2020 12:39, mkondrin wrote: Hi, Paolo! Thank you for the hints. I will try all of them. Sincerely yours, Mikhail Kondrin On 23.12.2020 20:09, Paolo Giannozzi wrote: On Wed, Dec 23, 2020 at 1:46 PM mkondrin wrote: &SYSTEM ibrav = 0 A = 5.658 A is the experime

Re: [QE-users] I have failed to reproduce phonon DOS of germanium

Hi, Paolo! Thank you for the hints. I will try all of them. Sincerely yours, Mikhail Kondrin On 23.12.2020 20:09, Paolo Giannozzi wrote: On Wed, Dec 23, 2020 at 1:46 PM mkondrin wrote: &SYSTEM ibrav = 0 A = 5.658 A is the experimental lattice parameter and would be fine

[QE-users] I have failed to reproduce phonon DOS of germanium

Dear QE developers and users! I am at a loss. I have tried to reproduce phonon density of state using Quantum ESPRESSO and various pseudopotentials and functionals but can not model the experimental PDOS. I have tried LDA and GGA functionals (see attached figure) but the largest frequency is n

Re: [QE-users] Problems with Fe ONCV pseudopotential

On 29.09.2020 15:41, Lorenzo Paulatto wrote: Many thanks again, Lorenzo. I believe I have downloaded ONCV pseudopotentials from the link in the official QE site (https://github.com/pipidog/ONCVPSP). It might be outdated, at least psedopotential files in it have no version number. > The latest

Re: [QE-users] Problems with Fe ONCV pseudopotential

On 29.09.2020 14:15, Lorenzo Paulatto wrote: Thank you for your exhaustive and enlightening comment. I would rather stick to the abinit version of ONCV pseudopotentials. I really don't know which version I am using (at least I haven't managed to find the version number in the ONCVPSP folders).

Re: [QE-users] Problems with Fe ONCV pseudopotential

On 29.09.2020 13:30, Lorenzo Paulatto wrote: *-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812 P.S. the "***" mean that there is an eigenvalue more negative than -999 eV, it is the ghost state which manages to make itself orthogonal to the repulsive non-local pro

Re: [QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials?

rote: See http://www.pseudo-dojo.org/ Best, Michal Krompiec Merck KGaA On Thu, 24 Sep 2020 at 11:53, mkondrin <mailto:mkond...@hppi.troitsk.ru>> wrote: Dear QE developers and users, I wonder is there recommended values of energy and charge density cutoffs for norm-conservi

[QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials?

Dear QE developers and users, I wonder is there recommended values of energy and charge density cutoffs for norm-conserving pseudopotentials like ONCV ones? For PAW pseudopotentials which are available at the official QE site these values are written in the corresponding files but for ONCV ps

Re: [QE-users] vc-relax produces weird result with PAW pseudopotentials

basis set. You could simply increase the cutoff in the relaxation using PAW , or try to use the ecfixed, qcutz and q2sigma variables, to reduce the number of plane waves. hope it helps Pietro On 24/09/20 09:39, mkondrin wrote: Dear developers and users, I have encountered strange results

[QE-users] vc-relax produces weird result with PAW pseudopotentials

Dear developers and users, I have encountered strange results while trying to relax simple sphalerite structure of ZnSe using PAW pseudopotentials from official site. I am starting from experimental lattice constant at zero pressure but the calculated stress was large and negative. The subsequ

Re: [QE-users] RPA 'epsilon.x' for dielectric constants?

On 17.09.2020 14:29, Raji Abdulrafiu wrote: Dear colleagues, My question concerns calculating the dielectric constants (static/macroscopic) of solids using the RPA approximation. I want to find out however if I may use the epsilon.x executable for this. It was suggested that one sets the freq

[QE-users] Thermodynamic integration to ideal gas

Dear QE developers and users, I have a suggestions regarding enhancement of application of molecular dynamics simulator cp.x. This concerns introducing into it the possibility to evaluate thermodynamic integration from the actual DFT system to the reference one (which is deal gas). For this pu

[QE-users] Potential energy estimation and thermodynamic integration in Quantum Espresso

Dear developers and users, How the potential energy of ions can be estimated in Quantum Espresso? This value is used in calculation of ion dynamics in molecular dynamic simulation using cp.x program or in the interface to i-PI software. In the later case the QE source code is patched, however

[QE-users] Thermodynamic integration in cp.x

Dear QE Developers and users! I have encountered not so clear to me place while reading seminal paper of Sugino and Car on melting of silicon (10.1103/PhysRevLett.74.1823). To compute the free energy of liquid silicon they in one place used the classical system with known free energy as refere

Re: [QE-users] Still not a group! symmetry disabled

On 27.05.2020 14:29, Paolo Giannozzi wrote: On Wed, May 27, 2020 at 11:19 AM mkondrin <mailto:mkond...@hppi.troitsk.ru>> wrote: Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5 [...] Error in routine good_fft_order (2050): fft order too large

Re: [QE-users] Still not a group! symmetry disabled

On 27.05.2020 14:05, Lorenzo Paulatto wrote: Hello Anonymous, this is really tiny: A = 2.5200 kind regards Hello Lorenzo, This does not influence the result. If I increase granularity of the k-mesh (to say 4 4 2 0 0 0) the error persists. Sincerely yours, M.V. Kondrin __

[QE-users] Still not a group! symmetry disabled

Dear QE developers and users! I have encountered a strange error. It did not produce CRASH file in the working directory but the job stops. In the end of output file there are error messages: Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5 This program is part of the open-sourc

[QE-users] epsilon.x with nspin=2 and "bad bands number"

Dear QE Developers and Users! When launching epsilon.x after scf run with nspin=2 I have got an error "bad bands number" although the same calculations for spin unpolarized calculations completes OK. My QE version is 6.4. The example input files are below. I have found that increasing nbnd p

Re: [QE-users] HSE calculation converges but doesn't stop

alculation converges, and the results should be very carefully checked anyway. Does an ordinary calculation converge for this system? HTH Giuseppe Quoting mkondrin : Dear QE developers and users! I have a problem in converging calculation of excited state using HSE functional. Calculati

Re: [QE-users] HSE calculation converges but doesn't stop

On 18.03.2020 22:18, Paolo Giannozzi wrote: grep dexx complex2.hse.excB.out $grep dexx complex2.hse.excB.out est. exchange err (dexx) = 0.02936844 Ry est. exchange err (dexx) = 0.03391243 Ry est. exchange err (dexx) = 0.04282796 Ry est. exchange err (dex

[QE-users] HSE calculation converges but doesn't stop

Dear QE developers and users! I have a problem in converging calculation of excited state using HSE functional. Calculation clearly converges but doesn't stop. I am using QE 6.4. $grep ! complex2.hse.excB.out !total energy = -2731.69436933 Ry !total energy

Re: [Pw_forum] Semi-Metallic behavior in semi-conductor superlattice;

On 07.04.2016 08:56, Zahra Taghipour wrote: > Dear Developers and Users, > > I have a conceptual question: > I am working on a semi-conductor superlattice that has an experimental > Gamma-to-Gamma transition of 280 meV. > On the other hand, I am trying to simulate this structure within DFT using Q

Re: [Pw_forum] Error in parallel running

On 06.04.2016 00:37, Yangchuan Li wrote: Dear QE users, I try to run the pw.x example01 in parallel, but it seems the program can't run correctly. I installed mpich2 and the parallel environment was detected also compiled it successfully. I run it by "mpirun -np 2 pw.x < in > out". The proble

Re: [Pw_forum] Generating K points for Wurzite Structure using crystal_b

On 31.03.2016 15:04, lateef mustapha wrote: > Dear QE Users, I just successfully generated the k points for plotting the > band structure of a wurzite structure. The crystal direction of the > calculated are approximated and I guess that was the reason why my band > dispersion were fairly distor

Re: [Pw_forum] Bulk modulus of triclinic pentacene

On 16.12.2015 13:14, VARSHA RANI wrote: > Kondrin, thank you so much for your quick response. But I want to discuss > some more things. I need only bulk modulus not shear modulus. Instead I need > deformation potential also. > So your suggestion of calculating the bulk modulus from the energy diff

Re: [Pw_forum] Bulk modulus of triclinic pentacene

On 15.12.2015 15:23, VARSHA RANI wrote: > Dear all, > > I am trying to calculate the bulk modulus of single crystal Pentacene > which has a triclinic unit cell with 72 atoms. Starting from an > optimized structure, with ibrav = 14 (corresponding to triclinc > structure), I performed a series of

Re: [Pw_forum] Bandstructure plot with HSE

DHIRENDRA VAIDYA wrote: > Hi, > > As HSE doesn't allow nscf calculations, its not possible to plot a > bandstructure along high symmetry lines. I am wondering if I can use > wannier90 post processing after HSE-scf calculations? > Can anyone please provide an expert comment? > > Thanks, > Dhirendr

Re: [Pw_forum] Charged impurity

Thank you very much for your reply! Your example is a decisive argument. My system is a color center in diamond formed by semiconducting impurity and indeed it very slightly influences the Fermi level of the system so you are right in this regard too. Sincerely yours, M. V. Kondrin Giuseppe

[Pw_forum] Charged impurity

Dear QE developers and users! I don't quite get how I can instruct QE to calculate band structure of material with charged impurities. As I gather from the previous discussion in this mailing list it just requires setting tot_charge parameter to non-zero value. I tried this but difference betwe

Re: [Pw_forum] Mos2

ashkan shekaari wrote: > > Dear all > Why I can not obtain the true band structure? > I mean I can not obtain the max of valence and min of conduction bands > at K. Why? > The band and scf.in are enclosed. > I use the path gamma-K-M-gamma and (2/3,1/3,0) for K. > Hi! I am not sure

Re: [Pw_forum] wrong symmetries for the forces in a supercell (two files enclosed, .in and .out)

problem. > > nicola Sorry, but the space group R-3m does not have fractional translations. 36 symmetry operations are counted in respect to conventional unit cell (which is 3 times larger than the primitive one) so I think that QE indeed found all symmetry operations. Best

Re: [Pw_forum] wrong symmetries for the forces in a supercell (two files enclosed, .in and .out)

Hi! I suppose that forces acting on atoms located on positions fixed by symmetry might indicate that the lattice constants are not optimal one (in fact they depend on pseudopotentials selected). So you should start from 'vc-relax' method and then proceed to 'scf' calculations. Hope this help.

Re: [Pw_forum] Question on el-ph calculations

Сергей Ерохин wrote: > Dear Dr. Kondrin, > > Thank you for your answer, however I found in the forum that > > If your k point grid is fine enough, if you plot lambda as a function of > the broadening there is a plateau, i.e. it looks like this: > > lambda > ^ > |/\ > /

Re: [Pw_forum] Question on el-ph calculations

Hi, Sergey! I suppose that degauss values higher than 0.1 is almost senseless. So you should pay attention on your pictures only to the regions close to zero. Tc values (which on your figure are much larger than actually observed in practice) might indicate certain deficiencies of computation

Re: [Pw_forum] QE_Parallel

Gul Rahman wrote: > Dear All, > As I mentioned in my previous e-mail that my QE is very slow when I > run it in parallel. > I have no problem on the same machine if I use some other code, e.g., > SIESTA. > I probably missing something in my compilation of QE. Please, have a > look into the attac

Re: [Pw_forum] Fractional translations in magnetic system

Andrea Dal Corso wrote: > On Sun, 2015-02-22 at 13:57 +0300, MKondrin wrote: > >> Dear QE users and developers! >> >> I want to calculate properties of FeS2 (pyrite), space group Pa-3. >> First, I use non-relativistic pseudopotentials >> >> >&

Re: [Pw_forum] Fractional translations in magnetic system

Thank you! It seems that I badly need an upgrade to the latest version of QE. Best regards, M. V. Kondrin ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Fw: SCF convergence in magnetic system during vc-relax

talpha beta wrote: > I'm having lots of trouble getting SCF convergence during a vc-relax > calculation. The first ~30 geometry relaxation steps will converge, > and then at some point, it doesn't reach convergence, and restarting > from there doesn't obtain convergence with a variety of input

[Pw_forum] Fractional translations in magnetic system

Dear QE users and developers! I want to calculate properties of FeS2 (pyrite), space group Pa-3. First, I use non-relativistic pseudopotentials ATOMIC_SPECIES Fe 55.845 Fe.pw-mt_fhi.UPF S 32.066 S.pw-mt_fhi.UPF and to make QE properly find all (24) symmetry operations I had to set parameter

Re: [Pw_forum] Parallel scf calculations

Francesco Pelizza wrote: > Hi dear Kondrin > > I do not have nothing as you suggested wrote in my output file > > At this point is not clear to me what i have to do to be able to run > pw.x in parallel calculations > > many of my colleagues just installed OpenMpi and used the below > commands i f

Re: [Pw_forum] Parallel scf calculations

Francesco Pelizza wrote: > Hello Dear Paolo and co-workers, > > I am having some difficulties in obtaining output file when I run > parallel calculation with scf (pw.x). > > Using OpenMPI, I used these commands: > mpirun -np 4 ~/Software/espresso-5.1/bin/pw.x -ni2 -nk2 -i pvdf.scf.in > >pvdf.scf

Re: [Pw_forum] Manual control of convergence threshold

Kalaiarasu S wrote: > Dear all, > During self consistency the threshold is automatically reduced when > approaching convergence. Is there a way to stop this automatic reduction of > convergence threshold. > Thanks > S.KALAIARASU Hello! AFAIK, yes. Set upscale parameter in the &ions card to 1.0.

Re: [Pw_forum] What is the exact criteria for scf convergence?

Emine Kucukbenli wrote: > Hi M, The parameter in play here is called "upscale", take a look at > the description of it in input parameters list. (Also for big systems > one might want to keep in mind that conv_thr is an extensive quantity) > cheers - emine > Thank you! I get it -- "upscale" p

[Pw_forum] What is the exact criteria for scf convergence?

Hello! I try to optimize quite large structure (several tens of atoms in the unit cell) but I can not quite get that is the criteria of convergence to proceed for the next optimization cycle. I use QE 5.01 I have in the preamble of input file something like: &control calculation='relax', prefix=