Re: [QE-users] Some inconsistency between QE-6.7MaX and current QE-7.1
The optimization you are referring to is actually an automatic choice of parallelization option, 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, 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, the calculation of forces on atoms using QE-7.1 is VERY VERY time consuming. In the release note of QE7.1 one feature mentioned is an "automatic" optimizations for accelerating the calculations. Could it happen that in some cases instead of optimizations one encounters with deceleration? How can one disable this automatic optimization? Thank you in advance. With Best Regards, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[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, the calculation of forces on atoms using QE-7.1 is VERY VERY time consuming. In the release note of QE7.1 one feature mentioned is an "automatic" optimizations for accelerating the calculations. Could it happen that in some cases instead of optimizations one encounters with deceleration? How can one disable this automatic optimization? Thank you in advance. With Best Regards, Mahmoud Payami NSTRI, AEOI, Tehran, Iran Email: mpay...@aeoi.org.ir Phone: +98 (0)21 82066504 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] [External Email] Re: Error in Band structure calculation using hybrid functionals
Do you have enough memory? Looks like a memory issue. Best, Hari Paudyal On Mon, Sep 19, 2022 at 4:34 PM Simon Imanuel Rombauer < simon.romba...@student.uni-augsburg.de> wrote: > Hello Miles, > > I've followed the same tutorial to obtain the band structure and DOS for > SrTiO3 using the HSE functional. I used QE-7.1 and open_grid.x worked for > me, so I suppose the problem has to do with your input files. > What do they look like? > > Best, > Simon > > Am Montag, September 19, 2022 19:45 CEST, schrieb "Johnson, Miles R." < > mjohn...@caltech.edu>: > > > Hello all, > > > > I am trying to follow this tutorial: > https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/ > > in order to perform a band structure calculation using a hybrid > functional (hse). When I run the first scf calculation, it ends as shown in > one of the pictures below, saying the calculation converged but then having > some kind of "Bad Termination"; notably, it does not say it wrote all > output data to the .save file as it usually does. > > > > When I try to run open_grid.x as the next step specified in the > tutorial, I get an error as shown in the second picture, as though a file > is missing. > > > > Some comments on the tutorial seem to be having the same issue, and the > only suggested solution is to use an older version of QE. Perhaps the > tutorial is just out of date for some reason - does anyone here know how to > calculate a band structure and/or density of states with hybrid functionals? > > > > Thanks, > > Miles > > [https://christophwolfat.files.wordpress.com/2018/10/bands-1.png]< > https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/ > > > > Band structure calculations in QE using hybrid functionals< > https://christoph-wolf.at/2018/10/10/band-structure-calculations-in-qe-using-hybrid-functionals/ > > > > In recent years the interest in hybrid functionals (that is the > incorporation of parts of Hartree-Fock exchange in calculations based on > common approximations of exchange-correlations such as LDA, GGA and so on) > has steadily increased owing to its improvement over most common > functionals, especially when it comes to band-gap calculation of extended > solids - see… > > christoph-wolf.at > > > > > > [cid:e273da82-0a5b-4ffc-862c-474975285499] > > > > [cid:bfc726b4-7cf7-46d7-92dc-e8f3c5d7c265] > > ---Sender--- > > Miles Johnson > > Applied Physics PhD candidate, California Institute of Technology > > mjohn...@caltech.edu > > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] questions about pseudopotential and calculating the mometum matrix
Dear everyone, I have two questions about the computation about Quantum Espresso. The first question is about the pseudopotential aout "O.pbe-n-kjpaw_psl.0.1.UPF". I don't understand why the config setting is [He] 2S2 2P4 3d-2 rather than [He] 2S2 2P4 in the part of ? What is the meaning of 3d-2? The second question is about calculating the mometum matrix between conduction and valence bands. I write "lp = .true." into the input file shown as below: # calculation = 'bands' restart_mode='from_scratch' prefix = 'si' outdir = './outdir' pseudo_dir = '/home/jingjing/software/qe-7.0-ReleasePack/qe-7.0/pseudo'/ ibrav=2, celldm(1) =10.410909236, nat=2, ntyp=1, ecutwfc=40 ecutrho=320 nbnd=8/ conv_thr=1e-8/ATOMIC_SPECIES Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPFATOMIC_POSITIONS (alat) Si 0.00 0.00 0.00 Si 0.25 0.25 0.25K_POINTS {crystal_b}5 0. 0.5000 0. 20 !L 0. 0. 0. 30 !Gamma -0.500 0. -0.500 10 !X -0.375 0.2500 -0.375 30 !U 0. 0. 0. 20 !Gamma ## outdir='./outdir/' prefix='si' filband='si.bands.dat' lp=.true. filp = 'p_avg.dat'/# And the file named p_avg.dat was created and the content is shown below:# _mat nbnd= 8, nks= 91 / 0.50 0.50 0.50 4 1 0.00813521 0. 0.15416532 0.07417279 0.00711204 0. 0.07396118 0.07519155 0.00395441 0. 0.07817072 0.04482350 0. 0.00136338 0. 0. 2 0.00813521 0. 0.17497626 0.05336175 0.00365900 0. 0.02680065 0.09374623 0.00740747 0. 0.13368684 0.01791326 0. 0.00136324 0. 0. 3 0.00813521 0. 0.01336552 0.21497263 0.00582865 0. 0.02094852 0.11757237 0.00523781 0. 0.07465264 0.05897362 0. 0.00136330 0. 0. # I think that the (0.50 0.50 0.50) and number 4 in the second line represents the symmetric k point and number of valence band. But I don't know the what the number 1, 2, 3 represents located in the line3, 8 and 13 respectively? And could someone tell me what the meaning of 4x4 matrix is? I guess it should be the momentum matrix, the value_11 (the value located in the first row and the first column ) means the momentum matrix between the first valence band(from top to bottom direction) and the first conduction band (from the bottom to the top direction)? if it was true, for every k point, it should have 16 values of momentum matrix-4 x 4 matrix, as there are 4 valence bands and 4 conduction bands. But why there are 3 series of 4x4 mometume matrix? I tried to find some introduction about explaning the p_avg.dat file, but there is almost no reference. So it is very appreciated that someone could provide more details about calculating the mometum matrixs in QE software. Thank you very much! Best regards, Jingjing
--M.Sc. Jingjing YuUniversität LeipzigFelix-Bloch-Institut für FestkörperphysikHalbleiterphysikLinnéstraße 504103 Leipzig, Germany
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Re: [QE-users] Fixing of positions of axis in 2-d materials
Dear Singh, I would not fix Z since you could have a kind of zig-zag bonding in your sheet (I don't actually know how your structure is...), instead I would fix just one atom in the space of the supercell, by putting 0 0 0 in front of its coordinates (see if_pos(1), if_pos(2), if_pos(3) in the manual of pw.x). Best regards, Em seg., 19 de set. de 2022 às 10:08, naval singh via users < users@lists.quantum-espresso.org> escreveu: > Hello all, > i am working on 2 D sheet and i was confused about one thing that whether > one should fix the z -coordinate doing relaxation(not vc-relaxation ) for > calculation , and in which conditions do we fix the positions except for > slab model > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Fixing of positions of axis in 2-d materials
Hello all,i am working on 2 D sheet and i was confused about one thing that whether one should fix the z -coordinate doing relaxation(not vc-relaxation ) for calculation , and in which conditions do we fix the positions except for slab model___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error about incorrect atomic position for ESM
Dear Giuseppe, Thank you for your detailed answer which would be definitely helpful. Jibiao Li --Original-- From: "Quantum ESPRESSO users Forum" https://lists.quantum-espresso.org/mailman/listinfo/users___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Error about incorrect atomic position for ESM
Dear Jibiao Li
Please read carefully the documentation, particularly when performing
calculations very far from "plain vanilla" dft.
From the PW manual
'esm' :
Effective Screening Medium Method.
For polarized or charged slab calculation, embeds
the simulation cell within an effective semi-
infinite medium in the perpendicular direction
(along z). Embedding regions can be vacuum or
semi-infinite metal electrodes (use "esm_bc" to
choose boundary conditions). If between two
electrodes, an optional electric field
("esm_efield") may be applied. Method described in
M. Otani and O. Sugino, "First-principles calculations
of charged surfaces and interfaces: A plane-wave
nonrepeated slab approach", PRB 73, 115407 (2006).
NB:
- Two dimensional (xy plane) average charge density
and electrostatic potentials are printed out to
'prefix.esm1'.
- Requires cell with a_3 lattice vector along z,
normal to the xy plane, with the slab centered
around z=0.
- For bc2 with an electric field and bc3 boundary
conditions, the inversion symmetry along
z-direction
is automatically eliminated.
- In case of calculation='vc-relax', use
"cell_dofree"='2Dxy' or other parameters so that
c-vector along z-axis should not be
moved. <--
and
Variable: esm_w
Type: REAL
See:assume_isolated
Default:0.d0
Description:If "assume_isolated" = 'esm', determines the
position offset
[in a.u.] of the start of the effective screening region,
measured relative to the cell edge. (ESM region begins at
z = +/- [L_z/2 + esm_w] ).
In other words, you should first of all increase celldm(3); the
*charge density* of your system should be contained inside a region
between -c/4 and +c/4, being c the lattice parameter parallel to the z
axis. You may provide an offset if your system is not placed across 0,
but in my past experience you may sometimes encounter problems with
the offset, thus I sugget (but maybe it is useless) to shift your
system in order to place it centered around z=0.
If you are studying intercalation between graphene planes instead, and
your system must be considered as strictly periodic along z, then you
should not use esm at all.
HTH
Giuseppe
Quoting Jibiao Li :
Dear all,
I try to relax a structure with ESM, but I got an error below
number of k points= 12
Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = (
0.000 0.000 0.000), wk
= 0.125
k( 2) = (
0.000 0.000 0.4993936), wk
= 0.250
k( 3) = (
0.000 0.000 -0.9987873), wk =
0.125
k( 4) = (
0.000 -0.5773503 0.000), wk =
0.125
k( 5) = (
0.000 -0.5773503 0.4993936), wk =
0.250
k( 6) = (
0.000 -0.5773503 -0.9987873), wk =
0.125
k( 7) = (
0.500 -0.2886751 0.000), wk =
0.125
k( 8) = (
-0.500 -0.2886751 0.000), wk =
0.125
k( 9) = (
0.500 -0.2886751 0.4993936), wk =
0.250
k( 10) = (
-0.500 -0.2886751 0.4993936), wk =
0.250
k( 11) = (
0.500 -0.2886751 -0.9987873), wk =
0.125
k( 12) = (
-0.500 -0.2886751 -0.9987873), wk =
0.125
Dense grid: 1344013 G-vectors
FFT dimensions: ( 192, 192, 96)
Smooth grid: 389147 G-vectors
FFT dimensions: ( 120, 120, 60)
Estimated max dynamical RAM per process
377.41 MB
Estimated total dynamical RAM
11.79 GB
%%
Error in routine esm_check (1):
incorrect atomic position for ESM
%%
stopping ...
I examined the whole input file, but found no mistakes. The input
file is shown below and included as the attachment.
Any idea to crack this problem?
CONTROL
calculation
= 'vc-relax' ,
restart_mode
= 'from_scratch' ,
outdir = './' ,
pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,
prefix = 'bt' ,
nstep = 199,
tstress = .true. ,
tprnfor = .true. ,
lfcp = .TRUE.,
/
Re: [QE-users] q2r with qplot
Dear Aleksandra, I suggest the following. For ph.x: Title line outdir = 'your output dir' prefix = 'must be the prefix of your pw.x input' ldisp=.true. nq1=4 nq2=4 nq3=4 / For q2r.x: fildyn='matdyn' ! the prefix of the dynamical matrices produced by ph.x flfrc='name.ifc' ! any output name for the IFC file zasr='crystal' ! or any acoustic sum rule you want / For matdyn.x asr='crystal' ! the same acoustic sum rule used in q2r flfrc='name.ifc' ! the output file of qr2.x q_in_band_form=.true. / 3 0.5 0.5 0.5 n1 ! n1 is the number of points you want in between 0.5 0.5 0.5 and 0.0 0.0 0.0 0.0 0.0 0.0 n2 ! n2 is the number of points you want in between 0.0 0.0 0.0 and 0.5 0.5 0.0 0.5 0.5 0.0 1 Best regards, Em dom., 18 de set. de 2022 às 10:15, Aleksandra Oranskaia < aleksandra.oransk...@kaust.edu.sa> escreveu: > Dear QE-community, > > Can please someone suggest the input for q2r.x for the following case: > > ph.x input > > ... > ldisp = .False., qplot = .True. > ... > / > 5 > 0.5 0.5 0.5 1 !1st > 0.25 0.25 0.25 1 > 0.0 0.0 0.0 1 !2nd > 0.25 0.25 0.0 1 > 0.5 0.5 0.0 1 !3rd > > How to feed them q2r.x? I want to continue with the phonon bands exactly > in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using the > calculation for five q-points, but am stuck with the q2r input. > > I tried this (and other options) but it did not work: > > ... > / > 1 1 1 > 5 > file.G1 > file.G2 > file.G3 > file.G4 > file.G5 > > > I will be very happy with the hints. Thank you! > -- > Best wishes, > Al., phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > -- > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email.___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error about incorrect atomic position for ESM
Dear all, I try to relax a structure with ESM, but I got an error below number of k points= 12 Methfessel-Paxton smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.000 0.000 0.000), wk = 0.125 k( 2) = ( 0.000 0.000 0.4993936), wk = 0.250 k( 3) = ( 0.000 0.000 -0.9987873), wk = 0.125 k( 4) = ( 0.000 -0.5773503 0.000), wk = 0.125 k( 5) = ( 0.000 -0.5773503 0.4993936), wk = 0.250 k( 6) = ( 0.000 -0.5773503 -0.9987873), wk = 0.125 k( 7) = ( 0.500 -0.2886751 0.000), wk = 0.125 k( 8) = ( -0.500 -0.2886751 0.000), wk = 0.125 k( 9) = ( 0.500 -0.2886751 0.4993936), wk = 0.250 k( 10) = ( -0.500 -0.2886751 0.4993936), wk = 0.250 k( 11) = ( 0.500 -0.2886751 -0.9987873), wk = 0.125 k( 12) = ( -0.500 -0.2886751 -0.9987873), wk = 0.125 Dense grid: 1344013 G-vectors FFT dimensions: ( 192, 192, 96) Smooth grid: 389147 G-vectors FFT dimensions: ( 120, 120, 60) Estimated max dynamical RAM per process 377.41 MB Estimated total dynamical RAM 11.79 GB %% Error in routine esm_check (1): incorrect atomic position for ESM %% stopping ... I examined the whole input file, but found no mistakes. The input file is shown below and included as the attachment. Any idea to crack this problem? CONTROL calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/PAW' , prefix = 'bt' , nstep = 199, tstress = .true. , tprnfor = .true. , lfcp = .TRUE., / SYSTEM ibrav = 4, celldm(1) = 28.03332990783, celldm(3) = 0.5006071, nat = 80, ntyp = 4, ecutwfc = 45 , ecutrho = 411 , input_dft = 'sla+pw+ggx+vdw1' , occupations = 'smearing' , degauss = 0.02D0 , smearing = 'methfessel-paxton' , assume_isolated = 'esm', esm_bc = 'bc3', / ELECTRONS electron_maxstep = 299, mixing_beta = 0.2D0 , diagonalization = 'david' , / IONS ion_dynamics = 'bfgs' , / CELL / FCP fcp_mu = -5.219576, fcp_dynamics = 'bfgs', fcp_tempw = 1, freeze_all_atoms= .FALSE., / ATOMIC_SPECIES Br 79.9100 Br.pbe-dn-kjpaw_psl.1.0.0.UPF F 18.9980 F.pbe-n-kjpaw_psl.1.0.0.UPF P 30.9740 P.pbe-nl-kjpaw_psl.1.0.0.UPF C 12.0100 C.pbe-n-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS angstrom Br 4.8857064708 11.77683940793.9407468281 F 3.8197174274 4.45971107944.7181716817 F 6.1744957101 4.33942700124.7152037304 F 4.8931069224 2.37058754684.5561838920 P 4.9650890846 3.80155723543.7192840419 F 3.7566375831 3.25954334392.7242934995 F 6.1097595794 3.14304548232.7198097728 F 5.0367554331 5.23114975242.8808884101 C 0.00 0.000.00 0 0 0 C 1.2361900607 0.7170517096 -0.0138171839 C 2.4745523828 0.0073581771 -0.0448272197 C 3.7101907474 0.7241136134 -0.0572176935 C 4.9461994089 0.0101040361 -0.0863797199 C 6.1820578624 0.7251457619 -0.0828109698 C 7.4176619616 0.0089705107 -0.0883946780 C 8.6551903712 0.7202023957 -0.0603186182 C 9.8909505105 0.0053753049 -0.0427731456 C 11.1279529839 0.7166862952 -0.0121655509 C 12.3628679472 0.0029247779 -0.0025228560 C 13.5985969881 0.71478636230.0110001690 C -1.2342764689 2.14295304590.0181043859 C 0.0024003497 2.85776438220.0204839124 C 1.2401865535 2.14588940370.0013599653 C 2.4761630563 2.85958094740.0015451766 C 3.7122363408 2.1496027948 -0.0273663690 C 4.9464737546 2.8630747660 -0.0146793099 C 6.1806980931 2.1502829260 -0.0463756610 C 7.4161500403 2.8612203653 -0.0218290368 C 8.6518314190 2.148126 -0.0336305043 C 9.8901607936 2.8587098803 -0.0048730476 C 11.1267472325 2.14381967540.0019971875 C 12.3636445079 2.85697638780.0200815823 C -2.4711937241 4.28534880390.0249202360 C -1.2338369649 4.99910668580.0365309494 C 0.0032481085 4.28549458620.0352579279 C 1.2415393747 4.99800208400.0529725484 C 2.4769033437 4.28578332000.0429444112 C 3.7119127277 4.99783969520.0675414101 C 4.9462507117 4.28563971400.0404226256 C 6.1801544254 4.99845494760.0632981383 C
Re: [QE-users] q2r with qplot
Hello, q2r does Fourier transform of the dynamical matrices: it can only work with a uniform grid of q-points (ldisp=.true.) If a subset of your q-points form a regular grid, or at least the irreducible wedge of one, you can extract those dynamical matrices, eventually generate the stars with q2qstar.x and then feed them to q2r.x hth On 18/09/2022 15:14, Aleksandra Oranskaia wrote: Dear QE-community, Can please someone suggest the input for q2r.x for the following case: ph.x input ... ldisp = .False., qplot = .True. ... / 5 0.5 0.5 0.5 1 !1st 0.25 0.25 0.25 1 0.0 0.0 0.0 1 !2nd 0.25 0.25 0.0 1 0.5 0.5 0.0 1 !3rd How to feed them q2r.x? I want to continue with the phonon bands exactly in between (0.5 0.5 0.5) - (0.0 0.0 0.0) - (0.5 0.5 0.0) using the calculation for five q-points, but am stuck with the q2r input. I tried this (and other options) but it did not work: ... / 1 1 1 5 file.G1 file.G2 file.G3 file.G4 file.G5 I will be very happy with the hints. Thank you! -- Best wishes, Al., phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing listus...@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] About error: el-ph coefficient calculation disabled in noncolinear/spinorbit case
Dear users, I am using quantum espresso v7.0, and getting an error during electron-phonon calculation. * Error in routine phq_readin (1): el-ph coefficient calculation disabled in noncolinear/spinorbit case* and this is my input (ph.in) title_line prefix = 'pb', fildyn = 'pb.dyn', amass(1) = 207.2, outdir = './' ldisp= .true., trans= .true., fildvscf = 'dvscf', electron_phonon='interpolated', el_ph_sigma=0.005, el_ph_nsigma=10, nq1=3, nq2=3, nq3=3, tr2_ph = 1.0d-12 I got to know in v7.0, there is some reshuffling of variables for noncollinear and spin-orbit calculations. But I am unable to resolve this error. I use soc tags (lspinorb and noncolin) in scf.in and output is generated well. There is no error in inputs as I have generated results with QE v6.4.1 Would you please help me to fix this? Thank you. Regards Prarena Indian Institute of Technology Ropar INDIA. -- **CONFIDENTIALITY NOTICE: The contents of this email message and any attachments are intended solely for the addressee(s) and may contain confidential and/or privileged information and may be legally protected from disclosure. If you are not the intended recipient of this message or their agent, or if this message has been addressed to you in error, please immediately alert the sender by reply email and then delete this message and any attachments. If you are not the intended recipient, you are hereby notified that any use, dissemination, copying, or storage of this message or its attachments is strictly prohibited.* * ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
