Re: [QE-users] Puzzle in calculate bandstructure

Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Aug 11, 2024, at 11:00 AM, wangzongyi via users wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear all I am trying to calculate the band structure of Bi2Se3 in the

Re: [QE-users] calculation stops after bfgs step without writing atom coordinates

1. You are using FD smearing of 0.01Ry. Are you expecting a metallic silicon? 2. Forces on the atoms are large. Are you sure your supercell is generated correctly? Cheers, Vahid Vahid Askarpour Department of Physics Dalhousie University Halifax, NS CANADA On May 31, 2024, at 4:13 AM, Daniel

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

, 2024, at 4:07 AM, Kazume NISHIDATE wrote: CAUTION: The Sender of this email is not from within Dalhousie. Here is my result (fatband one). M to K points with 100 divisions. No spikes. > 2024/05/25 9:15、Vahid Askarpour のメール: > > I do not get spikes in the band structure either (

Re: [QE-users] Error while phonon calculation (ph.x)

works. But usually Isn't it for insulators (fixed occupation)? Best Hasan On Fri, May 24, 2024 at 5:21 PM Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Why not use occupations=‘fixed’? Cheers, Vahid On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor mailto:md.sa...@maine.edu>>

Re: [QE-users] ML-MoS2 fatbands: two questions/bugs

, Kazume NISHIDATE wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Vahid Askarpour, I tried to plot the band using your input files. I attached the band figure I just calculated along the path of M to K with 100 k points. My plot is just a band plot and not the 'fat

[QE-users] ML-MoS2 fatbands: two questions/bugs

along K-G and M-K. Does anyone know how to eliminate them without manually editing the data? 2. The sum of all the weights are around 1 for most k-points but for some k-points, it is even up to 1.45. Does anyone know why the weights for some k-points are so high? Thank you, Vahid Vahid

Re: [QE-users] Error while phonon calculation (ph.x)

Why not use occupations=‘fixed’? Cheers, Vahid On May 24, 2024, at 5:53 PM, Md. Jahid Hasan Sagor wrote: CAUTION: The Sender of this email is not from within Dalhousie. Hi Lorenzo, Thank you for your response. But Here I am using GaAs, it's a semiconductor, but still I am getting the message.

Re: [QE-users] Quantum espresso fails to run with La any psedupotential‏

Any reason why ATOMIC POSITIONS are specified with crystal_b instead of crystal? Cheers, Vahid On Apr 10, 2024, at 5:47 PM, Gal Cohen wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear QE users i try to run the scf calculation I provide below the program starts and the

Re: [QE-users] [Phonopy error] "Parsing "scf-001.out" failed"

Shouldn’t tprnfor be set to .true. for scf calculations to get the forces? Cheers, Vahid > On Mar 2, 2024, at 4:31 PM, Paolo Giannozzi wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > > I guess you should inquire with the developers of PhonoPy, not here. > Before do

Re: [QE-users] kpoints.x

calculation for a 4 4 4 1 1 1 K-grid and specify nosym=.true. in that file. At the beginning of the output, you will get a list of the 64 k-points in both crystal and cartesian. The weights are also included. See if this output agrees with what you know so far. Cheers, Vahid Vahid Askarpour Department

Re: [QE-users] kpoints.x

point in the wedge has another equivalent point in the BZ and that is 64 -0.875 0.875 0.875 0.00 1 The 1 in the last column means that point 64 is equivalent to point 1. Here the 5th column is zero suggesting that this point is not in the wedge. Cheers, Vahid Vahid Askarpour

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

gone to 1.0d-22 to avoid some negative frequencies. 6. Last but not least, the PSP may be the issue. Cheers, Vahid Vahid Askarpour Department of Physics Dalhousie University Halifax, NS CANADA On Aug 4, 2023, at 8:00 AM, Vahid Askarpour wrote: If the coordinates of the atoms are correct for

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

If the coordinates of the atoms are correct for the bilayer, you just need to add vacuum by adding 15 to 20 Ang to the c value. Cheers, Vahid Vahid Askarpour Department of Physics Dalhousie University Halifax, NS CANADA On Aug 4, 2023, at 7:08 AM, Giuseppe Scala wrote: CAUTION: The Sender of

[QE-users] Procedure for relaxation of antiferromagnetic Mn3Ir

Dear QE Community, Does anyone know the procedure for relaxing an antiferromagnetic structure such as Mn3Ir? There are some online materials but are mostly scf calculations and not relaxation. Any suggestions is appreciated. Thanks, Vahid Vahid Askarpour Department of Physics, Dalhousie

Re: [QE-users] Orthorhombic unit cell

Usually, if there is x-ray data on single crystals, the wyckoff positions are given there. Alternatively, one can use evolutionary algorithms such as USPEX to generate stable structures but this could be time consuming. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric

[QE-users] Wrong r2r4 value for Ba in the dft-d3 code

ct value is confirmed through the Abinit code and the D3 code from Grimme’s website. The change is a factor of 100 which makes C8 off by 10,000. In our case, the D3 dispersion energy changed by a factor of 3 because of this error. Regards, Vahid Vahid Askarpour Department of physics and atm

Re: [QE-users] Missing subroutine in QE-7.0/dft-d3 folder

Thanks Paolo. I should have made my search case sensitive. Best, Vahid On Jun 20, 2022, at 9:26 AM, Paolo Giannozzi mailto:paolo.gianno...@uniud.it>> wrote: grep -i set_criteria *f90 ___ The Quantum ESPRESSO community stands by the Ukrainian people a

[QE-users] Missing subroutine in QE-7.0/dft-d3 folder

8.4)')tau_max(1),tau_max(2),tau_max(3) end subroutine SET_CRITERIA Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA ___ The Quantum ESPRESSO community stands by the Ukrainian

[QE-users] A question regarding s8 in the dft-d3 code

://doi.org/10.1002/jcc.21759) by Grimme et al. except that the s6 and s8 (s18 in the code) are missing. Actually s6 is set to 1.0 for version 4 but what about s8? Shouldn’t c8 change to s8*c8 in the above second equation? Thank you, Vahid Vahid Askarpour Department of physics and atmospheric

Re: [QE-users] Error - unknown cell_dofree ibrav

Congratulations for passing Paolo’s test of the functionality of the mailing list. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Apr 28, 2022, at 6:50 AM, remya ud mailto:remyau...@gmail.com>> wrote: CAUTION: The

Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

the current method to determine U. 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 ____

Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Hi Iurii and Iman, I tried your second test (the first test failed) using find_atpert=1 and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and the reconstruction error was avoided. I am getting large U parameters (~60 and 20eV) for the two species and am trying to figure out

Re: [QE-users] possible bug in bands calculation

and the second by 25. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Jan 24, 2022, at 1:25 PM, Aleksandra Oranskaia mailto:aleksandra.oransk...@kaust.edu.sa>> wrote: CAUTION: The Sender of this email is not from

Re: [QE-users] Reconstruction problem in hp.x

into the code to see if I can find the source of this crash. Cheers, Vahid On Jan 12, 2022, at 8:31 AM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Dear Iurii, Thank you for taking the time to look at my files. Yes, I did recompile hp.x first and then pw.x for QE-6.5. I did not reali

Re: [QE-users] Reconstruction problem in hp.x

-- 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: Vahid Askarpour mailto:vh261...@dal.ca&

Re: [QE-users] Reconstruction problem in hp.x

ry 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: users mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Vahid Askarpour

[QE-users] Reconstruction problem in hp.x

this error is deeply appreciated. Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum

Re: [QE-users] Splitting Hubbard U directory question

ion 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: users mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Vahid Askarpour mailto:vh261...

Re: [QE-users] Splitting Hubbard U directory question

In case anyone might be trying this, I ended up creating two self-consistent folders and ran step1.in in one and step2.in in the other. Cheers, Vahid > On Nov 20, 2021, at 7:07 PM, Vahid Askarpour wrote: > > Dear QE community, > > In the HP/examples/example07, the scf.in, ste

[QE-users] Splitting Hubbard U directory question

ep1.in and step2.in at the same time in the outdir or in separate folders, only one HP subfolder is create in the outdir where step1 and step2 jobs both write to this HP subfolder. How do I create different HP subfolders for step1.in and step2.in? Thank you, Vahid Vahid Askarpour Department of p

Re: [QE-users] Tag "loto_2d" in QE-6.8

I see. Thanks Paolo for this clarification. Cheers, Vahid On Sep 16, 2021, at 4:55 AM, Paolo Giannozzi mailto:p.gianno...@gmail.com>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. On Thu, Sep 16, 2021 at 12:13 AM Vahid Askarpour mailto:vh261...@dal.ca&g

[QE-users] Tag "loto_2d" in QE-6.8

Dear QE Community, In line 127 of rigid.f90 in the Phonon package of QE-6.8, we see IF (loto_2d) THEN But in the online manual for ph.x 6.8, loto_2d is not described. Is this omission intentional? Is 2D splitting of LO-TO officially supported in the ph.x 6.8? Thank you, Vahid Vahid

[QE-users] Broken SOC in electron-phonon calculation in QE-6.8

The EPW forum kindly clarified that the issue is not with EPW but likely the PHonon code. Cheers, Vahid ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/m

Re: [QE-users] reproducing phonon dispersion of FCC aluminum

If you refer to the sharp change in slope around K, you need to make a jump from K to U. These two points are equivalent. Attached please see one that I did a while back. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On

[QE-users] Broken SOC in electron-phonon calculation in QE-6.8

Dear QE Community, On the QE Github page, it states that for QE-6.8 * electron-phonon calculation in the non-colinear/spinorbit case is broken Does this refer to electron-phonon calculation with the PHonon code or with the EPW code? Thank you, Vahid Vahid Askarpour Department of physics

Re: [QE-users] Regarding Relaxing atomic positions with version 6.8

Hi Konda, I have had the same issue with the latest QE. I found that by running QE (under slurm) with the following command always avoids the cholesky issue: srun pw.x -npools $SLURM_NTASKS < relax.in > relax.out Don’t ask why because I do not know. Cheers, Vahid Vahid Askarpour Depa

Re: [QE-users] Interpolation for 2D phonons results in one imaginary branch near Gamma

BZ segments. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA > On Jul 14, 2021, at 12:00 PM, Thomas Brumme wrote: > > CAUTION: The Sender of this email is not from within Dalhousie. > > Did anyone try recentl

Re: [QE-users] I have failed to reproduce phonon dispersion of graphene

17:28, "Vahid Askarpour" mailto:vh261...@dal.ca>>: The coordinates of the high-symmetry points in matdyn.in should be in cartesian not crystal because you are specifying q_in_band_form=.true. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie Univers

Re: [QE-users] I have failed to reproduce phonon dispersion of graphene

The coordinates of the high-symmetry points in matdyn.in should be in cartesian not crystal because you are specifying q_in_band_form=.true. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Mar 30, 2021, at 11:19 AM, Evgenii

Re: [QE-users] wrong phonon dispersion at K-point

In the matdyn.in file, the coordinates of the high-symmetry points should be in cartesian not crystal coordinates since you are using q_in_band_form=.true. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA On Jan 22, 2021, at 12

Re: [QE-users] Bi2Se3 vc-relax and band structure calculation

The atomic positions are specified in alat units for vc-relax. They appear to be in crystal coordinates. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS On Nov 17, 2020, at 5:19 AM, Varrick Suezaki mailto:vsuez...@ucr.edu>>

Re: [QE-users] Query regarding k path selection, mismatching of band gap

calculation, I suggest the tetrahedron method. These are explained in the QE manual. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS On Oct 13, 2020, at 4:49 PM, Poonam Kaushik mailto:poonamkaushi...@gmail.com>> wrote: CAUTION: The Sen

Re: [QE-users] Band structure

It should be filband not filbands. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS On Sep 28, 2020, at 1:29 PM, Menna Hasan mailto:menna.ha...@aucegypt.edu>> wrote: CAUTION: The Sender of this email is not from within Dal

Re: [QE-users] Hard PSP for copper

cutoff of 240Ry. Cheers, Vahid > On Sep 14, 2020, at 8:56 AM, Vahid Askarpour wrote: > > Dear QE Community, > > I am attempting to generate a hard PSP for copper (to calculate the > electrical conductivity of pure copper) by including the semi-core states as > done in the at

[QE-users] Hard PSP for copper

aking the 3P and 3D energies agree beyond what I have already tried? Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espre

Re: [QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

-0.00 -5.4895490000 -5.489549 This seems to be a primitive cell. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS Canada On Jul 17, 2020, at 11:11 AM, Lorenzo Paulatto mailto:paul...@gmail.com>> wrote:

[QE-users] Need a script that can convert primitive cell file file using conventional cell cif file

I use the code FINDSYM (https://stokes.byu.edu/iso/findsym.php) which takes a cif file (of conventional or primitive cells) and output the primitive cell parameters. Can be used online or downloaded. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie

Re: [QE-users] P=********** in the output directory of quantum espresso users.

The pressure is too large, which is why it is printed as stars. You are only relaxing the atoms not the lattice constants. Is there a reason why you are not using vc-relax? Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS Canada >

Re: [QE-users] I don't know how to add empty bands and broaden my super cell

1 10.604083 10.00 0 0 0 W 9.305080 10.604083 10.00 0 0 0 C 7.223291 2.628097 19.75 H 6.590292 1.997000 20.383000 H 7.856291 1.997000 19.117000 H 6.590292 3.263000 19.117000 H 7.856291 3.263000 20.383000 On Wed, 17 Jun 2020 at 19:51

Re: [QE-users] I don't know how to add empty bands and broaden my super cell

Specify nbnd for bands. For broadening, check the input parameters occupations, smearing, degauss. Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS Canada On Jun 17, 2020, at 8:44 PM, Coralie Khabbaz mailto:khabbaz.cora...@gmail.com

[QE-users] Core electron energy

Dear QE Users, Is it possible to output the core electron energy with QE? I am hoping to use the core energy as a reference for electronic band shifts as a result of atomic displacement. Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University

Re: [QE-users] Born charges of PbS

band you could try to compute them with wannier90 for example. regards Pietro On 15/04/20 15:05, Vahid Askarpour wrote: Hi Pietro, If I understand your argument correctly, then the same can be said of the 2 electrons of s-Pb localized just above 0eV. These 2 electrons are mainly centered

Re: [QE-users] Born charges of PbS

, but the orbital will now lean towards the closer Pb and away from those that are now a little bit farther, this enhances the dynamical charge with respect to the oxidation number. Pietro On 14/04/20 00:54, Vahid Askarpour wrote: The attached projected DOS for PbS suggests that the Pb s-

Re: [QE-users] Born charges of PbS

, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Dear Stefano, Thank you for this quick response. I was following Xavier Gonze’s argument in PRB58, 6224 (1998) Eq. 20 where Z*(u)=dp/du, where p is the dipole moment and u is the displacement. Since p=u.Z(u), we get Z*(u)=Z(u)+udZ(u)/du,

Re: [QE-users] Born charges of PbS

follow it, even if they can still belong its Bader volume. > > it looks a bit extreme but this appears to be the result. You could > compute the atomic projected density of states and see if this seems the > case. > > stefano > > On 13/04/20 17:11, Vahid Askarpour wrote: >&g

[QE-users] Born charges of PbS

quite different from the those of the PHONON code (-9.878 and -10.168). I am assuming that the code is correct and my logic is flawed. I would appreciate any thoughts you may have on this discrepancy. Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie

[QE-users] Unit of velocities in Wannier90

. When we set geninterp=.true. geninterp_alsofirstder=.true. The postw90 output includes k-point coordinates (with units), energies (with units) and velocities (no units). Am I correct in assuming that these velocities are in eV*angstrom/(2pi)? Thank you, Vahid Vahid Askarpour Department of

Re: [QE-users] vc-relax crashes

May be you are using an older version of QE in which cell_dofree=‘ibrav’ was not implemented? Cheers, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS Canada On Mar 15, 2020, at 6:06 AM, Fariba Islam mailto:ezq...@gmail.com>> wrote: C

Re: [QE-users] Band structure with hybrid functionals

k-grid? Best regards, Dominik Gesendet: Samstag, 26. Oktober 2019 um 23:33 Uhr Von: "Vahid Askarpour" mailto:vh261...@dal.ca>> An: "Quantum ESPRESSO users Forum" mailto:users@lists.quantum-espresso.org>> Betreff: Re: [QE-users] Band structure with hybrid function

Re: [QE-users] Band structure with hybrid functionals

Oct 26, 2019, at 6:34 PM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: I have calculated HSE band structure using the method you described. The only difference is that for the band-structure k-points, I used a weight of 0.01 instead of zero. Cheers, Vahid Vahid Askarpour Departm

Re: [QE-users] Band structure with hybrid functionals

I have calculated HSE band structure using the method you described. The only difference is that for the band-structure k-points, I used a weight of 0.01 instead of zero. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada

Re: [QE-users] Tetragolan atomic position

Why not google it? I did and here is a link: https://onlinelibrary.wiley.com/doi/pdf/10.1002/zaac.19683610110 Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Apr 13, 2019, at 4:11 PM, Mahsa Soltani mailto:mahsasolta

Re: [QE-users] thermo_pw crashes with "can't open a connected unit"

first structure converges in say 25 steps but the other structures go through 0 bfgs steps. They remain unconverged even though for each of them nstep should be 50. Vahid > On Dec 13, 2018, at 3:23 PM, Vahid Askarpour wrote: > > This is likely a bug in the thermo_pw code. When I u

Re: [QE-users] thermo_pw crashes with "can't open a connected unit"

This is likely a bug in the thermo_pw code. When I use “lmurn=.TRUE.”, the error disappears. However, I need to use “lmurn=.FALSE.” in order to change all the orthorhombic lattice constants and not just celldm(1). Vahid > On Dec 13, 2018, at 11:19 AM, Vahid Askarpour wrote: > >

[QE-users] thermo_pw crashes with "can't open a connected unit"

0.75000 0.023572533 K_POINTS AUTOMATIC 2 2 2 0 0 0 And for phonon calculation: SnSe-Pnma &inputph tr2_ph=1.0d-9, prefix='tinsel', fildyn='SnSe.dyn.xml', ldisp=.TRUE. epsil=.TRUE. nq1=2, nq2=2, nq3=2, / If you have encountered this error (or possible bug

[QE-users] Hard PSP for Bismuth with ld1.x

00 Ry, 0.00 Ha, 0.00 eV Ecxc =-145.329988 Ry, -72.664994 Ha, -1977.315048 eV (Ecc =-145.329988 Ry, -72.664994 Ha, -1977.315048 eV) Does anyone have any suggestions for what I might be missing from the above procedure? Thank you, Vahid Vahid A

Re: [QE-users] Possibility of jump in k-points in Bandstructure

Looking at the plotband.f90 code, jumps are allowed: IF (dxmod > 5*dxmod_save) THEN ! ! A big jump in dxmod is a sign that the point k(:,n) and k(:,n-1) ! are quite distant and belong to two different lines. We put them on ! the same point in the graph ! kx(n)=kx(n-1) Cheers,

[QE-users] Possibility of jump in k-points in Bandstructure

structure? Thanks, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [Pw_forum] Plotting phonon dispersion

1. You could use the ibrav=0 results. In the matdyn.in, do not use gG 50 X 50 M 50 gG 8 Instead, explicitly give the coordinates of each high-symmetry point in cartesian. 2. Four days sounds like a long time unless you are running on few nodes. If a run takes several days, you can break it

Re: [Pw_forum] Plotting phonon dispersion

ote: > > > Thank you Vahid Askarpour. > > I have two questions: > > a) Is there a problem if I don't specify amass? > > b) I have already done this procedure using the following files: > > ph.x: > > &inputph > prefix = 'Si', >

Re: [Pw_forum] Plotting phonon dispersion

is in the .gp output file. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada > On Feb 19, 2018, at 4:54 AM, elch...@auth.gr wrote: > > Hello all, > > I am using ph.x to get the phonon frequencies and dynamic

Re: [Pw_forum] Error in DOS calculation ( Spin orbit coupling )

problem. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada > On Jan 28, 2018, at 2:50 PM, Anik Mondol wrote: > > ___ Pw_forum mailing list Pw_forum@pwscf.org http://

Re: [Pw_forum] Relativistic NC-PP's for uranium

You can download rel-pz.0.3.1.tgz from the following website: http://theossrv1.epfl.ch/Main/Pseudopotentials The file includes norm-conserving LDA full-relativistic pseudopotentials. Also available are the PBE counterparts. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

Hi, Shouldn’t this be uniqueb instead of unique_b? Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Jan 25, 2018, at 3:17 PM, José C. Conesa mailto:jccon...@icp.csic.es>> wrote: Hi, This did not work. By inc

Re: [Pw_forum] Does number of atoms change after optimization

The FINDSYM code (http://stokes.byu.edu/iso/findsym.php) takes as input a primitive or conventional cell and returns the primitive cell along with the Wyckoff positions, space group and primitive lattice vectors/constants. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric

Re: [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling

.025 0.000 0 0.067 -0.033 0.000 0 ….. ….. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Dec 25, 2017, at 3:40 AM, pachineela rambabu mailto:rams@gmail.com>> wrote: Dear Forum,

Re: [Pw_forum] SOC pseudopotential

fully relativistic PS for many elements. But unfortunately It doesn't have any thing for W. Best Eliya On Tue, Dec 5, 2017 at 2:14 AM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: The website http://theossrv1.epfl.ch/Main/Pseudopotentials has untested NC fully relativistic PSP fo

Re: [Pw_forum] SOC pseudopotential

The website http://theossrv1.epfl.ch/Main/Pseudopotentials has untested NC fully relativistic PSP for both PBE and PZ (LDA). They are in the files rel-pbe.0.3.1.tgz and rel-pz.0.3.1.tgz. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax

Re: [Pw_forum] dos.x : segmentation fault occurred

definition of Emin, Emax and DeltaE, see the online dos.x manual. Cheers, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada On Nov 6, 2017, at 4:19 PM, B S Bhushan mailto:ecebhus...@gmail.com>> wrote: Dear Experts, I am tryi

Re: [Pw_forum] How to calculate Mean Square Displacement (MSD)

d the atoms seem to be not folded back. Can someone confirm me that? Best Regards, Nam Tran From: pw_forum-boun...@pwscf.org<mailto:pw_forum-boun...@pwscf.org> mailto:pw_forum-boun...@pwscf.org>> on behalf of Vahid Askarpour mailto:vh261...@dal.c

Re: [Pw_forum] How to calculate Mean Square Displacement (MSD)

There is a collection of fortran codes (for VASP mainly but can easily be adapted) for processing simulation output including MSD calculation and the treatment of periodic images. They can be found at https://github.com/boates under the Physics repository (see msd.f90). Cheers, Vahid Vahid

Re: [Pw_forum] phosphorene monolayer

ed the initial cell and atomic parameters from bulk. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Thu, Oct 5, 2017 at 4:19 PM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Hi Gautam, The following relaxation input worked for me: BP

Re: [Pw_forum] phosphorene monolayer

_psl.0.1.UPF K_POINTS {automatic} 14 12 1 0 0 0 CELL_PARAMETERS (angstrom) 4.429539231 0.0 0.0 0.0 3.279402120 0.0 0.0 0.0 31.941846246 ATOMIC_POSITIONS (crystal) P0.001152971 0.0 0.015264978 P0.335395

[Pw_forum] Compiling qe-6.0 with -D__WANLIB

mkl/11.3.4.258. Is this not the correct way to build QE with Wannier90 in the library mode? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pws

[Pw_forum] Compiling QE-6.0 on IOLENGTH=4 machine

code that needs to change in order to get it to work on the above machine? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] Dielectric constant at RPA level with PHONON

wrote: because somewhere in phq_readin trans = trans .OR. ldisp lrpa is only valid for the calculation of the macroscopic dielectric constant, not for the vibrational parts. stefano On 30/06/2017 01:06, Vahid Askarpour wrote: Dear QE Users, After a self consistent calculation, I used the fol

[Pw_forum] Dielectric constant at RPA level with PHONON

ror was reported to the Forum. Any suggestions would be appreciated. Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Potential plot for SnSe

modulus of e1=0.333 in alat units. That’s why the x-axis runs from 0 to ~0.33. However, the origin of the plot is (0,0,0) and not x0. Thank you, Vahid On Jun 20, 2017, at 4:12 PM, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Just a correction to my pp.x input file: I actually used car

Re: [Pw_forum] Potential plot for SnSe

s. Two possibilities: 1. The distance is in Bohr. So is the pp.x code plotting from 0 to 0.33 Bohr even though the bond length is 5.16Bohr as defined by the vectors x0 and e1? 2. The distance is in alat. Then 0.33*alat=7.04Bohr. This is longer than the bond length. So what is the unit of the x-axi

[Pw_forum] Potential plot for SnSe

length. So what is the unit of the x-axis? Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada SnSe_potential.pdf Description: SnSe_potential.pdf ___ Pw_forum mailing list

Re: [Pw_forum] Overlap integral for periodic part of eigenfunction

this limitation. I will give it a try. Best wishes, Vahid > On Mar 16, 2017, at 5:14 AM, Lorenzo Paulatto > wrote: > > On Wednesday, March 15, 2017 11:11:54 PM CET Vahid Askarpour wrote: >> I would like to calculate the overlap integral u*_k’(r)u_k(r)d^3r. > > Dear Va

[Pw_forum] Overlap integral for periodic part of eigenfunction

ost (http://qe-forge.org/pipermail/pw_forum/2015-April/106663.html) suggests a similar concept for but not for . Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mail

[Pw_forum] Irreducible Representation for a list of q-points

? Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] alpha_mix alters phonon frequencies in GaAs

yboard... Contact info: http://theossrv1.epfl.ch/Main/Contact On 13 Jan 2017, at 15:35, Vahid Askarpour mailto:vh261...@dal.ca>> wrote: Dear QE Community, I have compiled qe-6.0 with intel-14 and openmpi-1.6.5. In attempting to speed up the phonon calculation (as suggested in other posts), I ha

[Pw_forum] alpha_mix alters phonon frequencies in GaAs

cf = 'dvscf' / === I would appreciate any input as to why alpha_mix alters the results for polar materials such as GaAs and SnSe. Thank you, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, Canada ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Gathering 3-d arrays across pools using QE's mp_sum

as nks nks_tot provided by QE environment? Could you print the nbase for each processor and see if they are the numbers expected? Ye === Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory 2016-10-30 18:59 GMT-05:00 Vahid Askarpour mailto:vh261...@dal.ca>>

Re: [Pw_forum] Gathering 3-d arrays across pools using QE's mp_sum

ug of the variable msglen. Ye === Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory 2016-10-30 14:25 GMT-05:00 Vahid Askarpour mailto:vh261...@dal.ca>>: Hi Ye, The changes I am making are part of the EPW/QE code and so the parallelization depends on the

Re: [Pw_forum] Gathering 3-d arrays across pools using QE's mp_sum

y make sure they are correct. Ye === Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory 2016-10-28 14:33 GMT-05:00 Vahid Askarpour mailto:vh261...@dal.ca>>: Hi Ye, Thank you for your suggestion. I tried it and when I ran the code, it seg-faulted. I

Re: [Pw_forum] Gathering 3-d arrays across pools using QE's mp_sum

ool_id+k_pool))=input(1:3,1:nbnds,1:k_pool) Ye === Ye Luo, Ph.D. Leadership Computing Facility Argonne National Laboratory 2016-10-28 12:29 GMT-05:00 Vahid Askarpour mailto:vh261...@dal.ca>>: Dear QE Users, I am working on some modifications to the QE-6.0 code using symmetry.

[Pw_forum] Gathering 3-d arrays across pools using QE's mp_sum

parallel, the output file is different from the serial run. Does the QE's mp_sum allow the above operation for a three-D array? Any hints or suggestions would be greatly appreciated. Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University, Halifax, NS, C

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