t; ldisp=.true.,
> nq1=6,nq2=6,nq3=1,
> fildyn='calc.dyn',
> search_sym=.FALSE.
> /
>
> Thank you
> Sanjay Gopalan
> Research Assistant
> University of Texas at Dallas
>
>
>
> _
t;2 4 4 3.07267343750E-04
>3 4 4 -4.45195312500E-05
>4 4 4 2.42503593750E-04
>
> Thank you very much,
>
> Best regards,
> Adrien Descamps
>
> Stanford Unversity, Aeronautics and Aerospace Engineering
> ___
> Quantum ESPRESSO is supported by MaX (www
t;
>
> On Wed, Jun 5, 2019 at 10:15 AM Paolo Giannozzi
> wrote:
>
>> Your version of the Intel compiler is even lousier than mine (v.12). If
>> the patch doesn't work (works perfectly for me), there is little that can
>> be done.
>>
>> Paolo
>
ve no problem installing and running
> previous versions before qe-6.4.
>
> Thank you,
> Hari Paudyal
> SUNY-Binghamton
>
>
>
> On Wed, Jun 5, 2019 at 2:05 AM Paolo Giannozzi
> wrote:
>
>> If it happens all the time, there is something very wrong in your
>
tum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Phone +39-0432-558216, fax +39-0432-55
On Mon, Jun 3, 2019 at 12:22 PM Offermans Willem
wrote:
> Is centering ( symmetrical with respect to z=0) of the supercell a general
> requirement?
>
no it's not
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udin
esso.org/Doc/pw_user_guide/node21.html#SECTION000600190
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum
Very likely your error is caused by meta-GGA, not by pseudopotentials (try
the same calculation without meta-GGA). TPSS is especially nasty.
Paolo
Il sab 1 giu 2019 23:48 Michal Krompiec ha
scritto:
> Hello,
> I tried calculating a SiO2 slab with some adsorbate (optimized with PBE
> using PAW)
SE ( 'all', 'default' )
iforceh = 1
CASE ( 'ibrav')
iforceh = 1
enforce_ibrav = .true.
If you do not see those lines, you are running an old version.
Paolo
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entre.eu/quantum-espresso)
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Phone +39-0432-558216, fax +39-0432-55822
by MaX (www.max-centre.eu/quantum-espresso)
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pported by MaX (www.max-centre.eu/quantum-espresso)
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
P
s convergence been achieved?
>
there is nothing strange: as explained in the output,
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Paolo
--
Paolo Giannozzi, Dip. Scie
rget to recompile pw.x) to use cell_dofree="ibrav" together
> with any other cell_dofree
>
> hth
>
> --
> Lorenzo Paulatto - Paris
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w_user_guide/node21.html#SECTION0006001000000
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Univ.
, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
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Paol
om a previously completed one, without the initial GGA step,
but this is not currently implemented
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
m...@tum.de
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,
>
> Lance Kavalsky
>
> University of Toronto
> ------
> *From:* users on behalf of
> Paolo Giannozzi
> *Sent:* Saturday, April 27, 2019 4:43:08 PM
> *To:* Quantum Espresso users Forum
> *Subject:* Re: [QE-users] Average.x Input in
rong in QE or XC library?
>
> Regards
>
> Lucas Lodeiro
> Universidad de Chile
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> https:/
. 1. 1. 1. 1. 1. 1.
>1. 1. 1. 1. 1. 1. 1. 1.
>1. 1. 1. 1. 1. 1. 1. 1.
>1. 1. 1. 1.0000 1.0000 1. 1. 1.
>1. 1. 1. 1. 1. 1.
spresso)
> users mailing list users@lists.quantum-espresso.org
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
FQXxCa?dl=0
>
>
> Thanks,
>
> Shoaib Muhammad (Ph.D)
>
> Department of Energy Science
>
> Sungkyunkwan University
>
> South Korea.
>
>
>
> ___
> Quantum Espresso is supported by MaX (www.max-centre.eu/qua
pbesol-spn-kjpaw_psl.1.0.0.UPF.xz
(uncompress with "xz -d")
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Qua
%%
> stopping ...*
>
> On the forums I see that this is generally due to an old call to &inputpp,
> but I have checked that I am using &bands in my input file. Is there
> another reason for this error?
>
> Thank you ~Mike H.
> ______
ohang-si, Gyeongsangbuk-do,
> 790-784 (37673), Republic of Korea
>
>|
> .. .. .. | .. ===
> ,| || | | || http://www.apctp.org/?JrgId=16
> `^ |' `' `' |' ===
> | |
>
> ___
> Quantum Espresso i
/QE-Code/q-e-qe-6.4.1/bin/pw.x -in
5x5-H.relax.in 5x5-H.relax.out
but:
* Serial version*
>
you are running in parallel a version compiled for serial execution
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Ph
o idea, but it seems to me very unlikely. I would try first of all to
compile and run a code that says "Hello world" in parallel
Should I use OpenMPI-3?
>
you should use whatever MPI version that works for you
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisich
7e/AACKBkQRv5vGjUGknzB6-Skba?dl=0
>
>
>
> Thanks,
>
> Shoaib
>
>
>
> *From:* Paolo Giannozzi
> *Sent:* Friday, April 26, 2019 5:55 PM
> *To:* Quantum Espresso users Forum
> *Cc:* Shoaib Muhammad
> *Subject:* Re: [QE-users] Problem in using meta-GGA function in QE
.quantum-espresso.org>
>> > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> >
>> > ___
>> > Quantum Espresso is supported by MaX (
>> www.max-centre.eu/quantum-espresso)
>> &g
id
> [rocks7.jupiterclusterscu.com:19784] 4 more processes have sent help
> message help-mpi-runtime.txt / mpi_init:startup:internal-failure
> [rocks7.jupiterclusterscu.com:19784] 3 more processes have sent help
> message help-mpi-errors.txt / mpi_errors_are_fatal unknown handle
>
>
>
> Is that normal and need inpu
ta. For more information on how this is performed, please read here:
> http://www.uu.se/en/about-uu/data-protection-policy
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> users mailing list users@lists.quantum-espresso.o
mrov Iurii)
> > 2. Lowden charge values (Shishir Timilsena)
> > 3. Installation with custom version of OpenMPI (Mahmood Naderan)
> > 4. installation QE with mpi (Mohamed Ahmed Abd-Elati)
> >
On Sun, Apr 28, 2019 at 9:19 PM Mohamed Ahmed Abd-Elati
wrote:
*mpirun -np 10
> /media/mohamed/5E2B53A447660601/QE-Code/q-e-qe-6.4.1/bin/pw.x
> <5x5-H.relax.in <http://5x5-H.relax.in>> 5x5-H.relax.out*
>
try first of all "-in 5x5-H.relax.in" instead of "<
> Thanks,
>
> Lance Kavalsky
>
> University of Toronto
> ___
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Paolo Giannozzi, Dip. Scienze Matematiche I
, I don't understand why. Usually
> activating tefield disables symmetries,
> so the fractional translations shouldn't be important. Anyway, it works :)
>
> Thomas
>
> On 4/25/19 3:37 PM, Paolo Giannozzi wrote:
>
> Very funny. I think I know why: it's a highly nonlo
he problem with the
> input.
> > Sure, it is a large system, but on the other hand I already calculated
> even
> > larger systems. Is it just the combination of large cell+a lot of
> electrons
> > and SOC?
> >
> > Regards
> >
> > Thomas
> &g
_
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Uni
-3.9323 0. 0.
> Te -1.96615000 1.13515723 1.34927500
> Te -1.96615000 -1.13515723 -1.34927500
> Ir -5.89845000 3.40547170 0.
> Te -3.9323 -2.27031446 1.
ent dimensions of program PWSCF are:
>>> > Max number of different atomic species (ntypx) = 10
>>> > Max number of k-points (npk) = 4
>>> > Max angular momentum in pseudopotentials (lmaxx) = 3
>>> >
>>> > Atomic pos
zero.
>
> The bug is that version 6.3 sets invsym AFTER enforcing nosym=.true.,
> while git version sets invsym BEFORE enforcing nosym=.true., the
> subroutine find_sym is identical
>
> The change seems to have occurred in commit 23fb73f9b7 inside
> PW/src/setup.f90 I'll let Pao
t;> ATOMIC_SPECIES
>> Na 22.989769 Na.LDA-PW-paw.UPF
>> Cl 35.45 Cl.LDA-PW-paw.UPF
>> ATOMIC_POSITIONS {crystal}
>> Na 0.0 0.0 0.0
>> Na 0.5 0.5 0.0
>> Na 0.00000 0.5 0.5
&
75289930 0.110876783 0.153458511
> I0.221752204 0.764405308 0.153462006
> Cr 0.555063001 0.777530121 0.076757518
> Cr 0.888393972 0.444199090 0.076757425
> I0.221751445 0.457430896 0.01 1 0
> I0.875199160 0.76432273
esterday that using ibrav=0 with
primitive vectors that are not exactly symmetric is a source of trouble,
especially in phonon calculations.
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39
age to reproduce your error with a reduced cutoff and
> k-points, please provide also the output files.
>
> kind regards
>
> --
> Lorenzo Paulatto - Paris
> ___
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> h
0.0 0.00 0 0
> Sb 2.002864550 3.259277146 2.008585632
> Sb 2.002866497 6.209516437 2.008579946
> K_POINTS automatic
> 12 12 1 0 0 0
>
> Sb_dm.ph.disp.inp
> Phonon dispersions for Sb_dm
> &inputph
> tr2_ph=
INTS automatic
> 12 12 1 0 0 0
>
> N_ab.ph.disp.inp
> Phonon dispersions for N_ab
> &inputph
> tr2_ph=1.0d-14,
> prefix='N_ab',
> outdir='./',
> alpha_mix(1)=0.7,
> fildyn='N_ab.disp.dyn
ng ibrav=-12 and
> explicitly assigning each atomic position.
>
>
> Best regards,
>
> Giovani Rech
> Universidade de Caxias do Sul
> Caxias do Sul - RS, Brasil
> _______
> users mailing list
> users@lists.quantum-espresso.org
amma)
>
no, I mean: for one of the configurations of NEB, aka "images", for
instance, the first one. If NEB does not write data files, it is very
likely that the scf code does not either
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle
input data for a specific
point with the scf code pw.x?
Paolo
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Phone +39-0432-558216, fax +39-0432-558222
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the subsequent iteration. Look into the output file (PW.out) of each NEB
point for messages about the final data file; look for data-file-schema.xml
(these files are found in subdirectories of the scratch directory); try to
run a small test and see what happens
Paolo
--
Paolo Giannozzi, Dip. Sc
On Fri, Apr 12, 2019 at 5:38 AM Christoph Wolf
wrote:
>
> when putting a molecule in a "vacuum box", why does the absolute position
> of the molecule influence the outcome of some calculations?
>
why are you saying that? which calculations are affected and how?
Paolo
--
40AA85 MAIN__ 98
> pwscf.f90
> pw.x 0040A8E2 Unknown Unknown Unknown
> libc-2.17.so 7F0817A0F3D5 __libc_start_main Unknown
> Unknown
> pw.x 0040A7E9 Unknown Unknown Unknown
>
iteration because I interrupted it).
>
it is useful to stop the code by setting the maximum number of scf
iterations to 1. In this way one can see the final time report.
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine
>> alpha_mix(1)=0.6,
>> lshift_q = .true.,
>> fildvscf='dv',
>> fildrho = 'drho',
>> electron_phonon='lambda_tetra'
>> /
>>
>> This run is performed after completing a well-converged self-consistent
>> c
assistance
>
> Fábio Costa
> MSc student in physics
> Federal University of Bahia, Brazil
>
>
>
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the
pools have only one k point.
- Restart of ph.x with 2D boundary conditions has been fixed (see gitlab
issue #102)
- XML file correctly written if tetrahedra are used (see gitlab issue
#103)
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine
On Mon, Apr 8, 2019 at 9:40 AM as gj wrote:
>
> So i have a question : GWL treats only gamma point
>
yes
or it could done calculation for various kpoints ?
>
no, without major work on the code
Paolo
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Univ. Udin
l precision
Paolo
-
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
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https://li
0 0.0
> -${bx} ${by} 0.0
>0.0 0.0 34.117402123
> ATOMIC_POSITIONS (crystal)
> Ti1 0.3 0.7 0.568980897
> Ti2 0.3 0.7 0.431019103
> C -0.00000 -0.00000 0.500
s@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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ur <https://imgur.com/ZyyVGt3>
> configure output
> imgur.com
>
> <https://imgur.com/HeT8JMM>
> Imgur <https://imgur.com/HeT8JMM>
> pw.x error
> imgur.com
>
>
>
> ___
> users mailing list
> use
On Tue, Mar 26, 2019 at 3:50 PM Pacome NGUIMEYA
wrote:
> What could have prevented fs.x from generating that file?
>
an incorrect k-point mesh?
K_POINTS {automatic}
> 09 09 01 0 0 0
>
>
fs.x uses tetrahedra, IIRC. That grid does not work with tetrahedra
Paolo
--
Paolo
stal system? Can I accept
> the results and carry on further because the vc-relax did not crash meaning
> that everything is fine?
>
>
>
> Please help me in this regard.
>
>
>
> Kind regards,
>
>
>
> Bharat Thapa
>
> PhD student
>
> UNSW
>
<).
>
> Likely I will have to work interactively on my computer with a direct
> input from a terminal for the average‘s input varaiables . I have not
> tried it yet.
>
>
>
> Thank you.
>
>
>
> Best regards,
>
> Jiri
>
>
>
> *From:* users [mailt
rsity, Seoul, South Korea
>
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Paolo Giannozzi, Dip. Scienze Matematiche
wrote:
>
>> Hello
>> could you try the attached patch ?
>>
>> copy the file in the q-e topdir and type
>>
>> patch -p1 --merge < patch_old_intel
>>
>> in case you wanted to undo the patch
>>
>> patch -R -p1 --merge < patch_old_i
ersity Physics Department*
>
> *Tel:+90 264 2956192*
>
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Phone +39-0432-558216, fax +39-0432-558222
__
n this new released version v6.4? How this can
> be solved?
>
> I will be happy to see any comments/suggestions from experts.
>
> Thank you,
> Hari Paudyal
> SUNY-Binghamton
>
>
> ___
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gt; test was achieved. They are k-points at which the total energy of the
> system was the lowest. So, I think the NSCF calculation with the
> tetahedra method should have worked with that k-points grid.
>
> Thank you Paolo, Oleksandr and Pietro for your assitance
>
> Regards -
t; ldynamics =.true.,
> nframes = 200,
> /
> Greeting.
>
> PhD Student
> Centro de Investigacion en Materiales Avanzados,S.C.
> Mexico.
> _______
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rson managing the list at
> users-ow...@lists.quantum-espresso.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of users digest..."
>
>
> Today's Topics:
>
> 1. Negatively charged isolated molecul
for
"celldm".
Paolo
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Phone +39-0432-558216, f
In fcc there are four atoms per unit cell but we give nat=2.
> why?
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Paolo Giannozzi, Dip. Scienze Matematiche
0.2123305 2.00
> 9 0.500 -0.500 0.2123305 2.00
>10 0.000 0.250 0.3184957 8.00
>11 0.000 0.500 0.4246609 4.00
>12 0.250 0.250 0.4246609 4.00
>13 0.000 0.000 0.4246609 1.00
>
> Which weights sho
provide input atomic positions with the
correct symmetry
Paolo
On Thu, Mar 14, 2019 at 12:15 PM Paolo Giannozzi
> wrote:
>
>> It's a frequently reported problem, due to the usage of "ibrav=0" with
>> lattice vectors or atomic positions not exactly symmetric.
ers@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
___
gt; C -1.92708 -5.66473 0.0
> > C -1.92718 -2.83382 -0.0.
> > .
> > ..
> >
> > could you please help me to overcome this problem.
> >
> > regards
> >
> > Haider Abbas
> >
> >
> > ___
> > users mailing list
> >
On Thu, Mar 14, 2019 at 4:56 AM Haider Abbas
wrote:
>
> Error in routine card_atomic_species (5010):
> cannot read atomic specie from: ATOMIC_POSITIONS angstrom
>
you should have "ntyp" atomic species in the ATOMIC_SPECIES card, but you
have less than that
Paolo
--
using 2D... the question remains "what is the information it misses
>> > when reading the bands from xml ... and when it will lead to error on
>> > the results ? "
>> >
>> > Also, a previous post
>> >
>> http://lists.quantum-espresso.o
the calculations
>> > are correct ... I guess because in this case the code, somehow, does
>> > not miss the 2D flag, as it informs on the output of out.X.Y it is
>> > using 2D... the question remains "what is the information it misses
>> > when reading the bands from
ovanni Cantele, PhD
>>
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>>
>> e-mail: giovanni.cant...@spin.cnr.it
>
Actually option "tpipa_b" is not the origin of the problem: it is the usage
of labels for special points that requires the Bravais lattice to be set
Paolo
On Mon, Mar 11, 2019 at 2:51 PM Paolo Giannozzi
wrote:
> If you use card K_POINTS with option tpiba_b you need to se
511882432 0.0*
> * 0.0 0.0 1.100137286*
>
>
> *ATOMIC_SPECIES*
> *.*
> *.*
> *.*
>
> *ATOMIC_POSITIONS {angstrom}*
> *.*
> *.*
> *.*
>
> It successfully read the cell_parameters for scf calculation with ibrav=0
> with s
ent
>>
>> Merck
>>
>>
>>
>> ___
>> users mailing
>> listusers@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> ___
These three should be the same as in PWscf
Paolo
--
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
___
users mailing list
users@lists.quantu
r and
> mpich20intel mpi.
>
> Thanks!
>
> SD
>
> *S.D.Wang*
> 王舒东
> On 3/6/2019 14:52，Paolo Giannozzi
> wrote：
>
> Compiler?
>
> Il mer 6 mar 2019 04:51 王舒东 ha scritto:
>
>> Dear all,
>> I have installed QE6.4 successfully and when I run i
Compiler?
Il mer 6 mar 2019 04:51 王舒东 ha scritto:
> Dear all,
> I have installed QE6.4 successfully and when I run it always appear error
> and stop without any CRASH file except for:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image PC Routine Line Source
> pw.x 00E
9) starts on 5Mar2019 at 12:22:26
that being two years old has zero probability to be fixed (if broken)
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39
ng | Performance Materials | Early Research
> and Business Development
>
> Merck
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> users@lists.quantum-espresso.org
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Paolo Giannozzi, Dip. Scienz
; total energy = -85.55505508 Ry
> total energy = -85.55506021 Ry
> !total energy = -85.55506477 Ry
>
> Any idea what can be wrong?
> Best,
> Michal
> _______
> users mai
1 23.585145081
> Br 14.294364702 25.162791887 20.209885331
>
> &INPUTPP
> prefix="Reactant_ALONE"
> outdir="/global/home/pcosta/PdNP"
> ngauss=0
> degauss=0.0
> Emin=-1000
> Emax=0
> DeltaE=0.005
> filpdos="Reactant_alone-proj"
mark. I stopped trusting
benchmarks many years ago, when I got a 10% speed difference by adding or
removing a print (a single one in an entire run, I mean; XLF on a IBM
RS320H).
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Ita
; and developers' community and with the activities of MaX EU Center
of Excellence.
Interested candidates are invited to contact Paolo Giannozzi <
paolo.gianno...@uniud.it>.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Ud
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