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Qu
find out the problem: file name, line and
subroutine where the error occurs, ...
Paolo
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Phone +39-0432-558216, fax +39-04
; make: *** [libs] Error 1
>
> Regards,
> Kanka
> Postdoc, I2M-bordeaux
> University of Bordeaux, CNRS UMR 5295
> --
> *De: *"Paolo Giannozzi"
> *À: *"users"
> *Envoyé: *Mardi 26 Novembre 2019 17:37:21
> *Objet: *Re: [QE-users] Qua
About your question: disk space = number of k-points * number of plane
waves * number of states * size of a double complex (16 bytes)
Paolo
On Tue, Nov 26, 2019 at 9:38 PM Paolo Giannozzi
wrote:
> Are you running out of disk space already during the self-consistent step
> or after, duri
me how.
>
> Thank you very much for your contribution.
>
> ——
> Jatin K
>
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Set the correct symmetry, or switch it off
Paolo
On Fri, Nov 22, 2019 at 1:39 PM Bin Shao wrote:
> Dear Paolo,
>
> How do deal with this error? Switch off the symmetry in the calculation?
>
> Best,
> Bin
>
> --
> *发件人:* users 代表 Paolo
>
Please avoid sending large images in signature: your message (and replies
to it) may easily exceed the size limit and will be held for moderator
approval
Paolo
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Phone +39
%
>
> stopping ...
>
>
>
> %%
>
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&g
q-e (including the developer
> version)/combinations of input parameters with the same results.
>
> Have I made a stupid mistake / has anyone had these problems before?
>
> Thanks for your time,
>
> Michael
>
> ___
> Quantum ESPRESSO i
With kind regards.
>
> --
> --
>
> Dr. Pablo García Risueño
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On Wed, Nov 13, 2019 at 11:54 AM Timrov Iurii wrote:
Paolo: I do not know what to say why you obtain NaN's...
>
nor do I, since the NaN's have disappeared after I recompiled with debug
flags!
Paolo
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Univ. Udi
0.25000 0.25000
>
> La 0.75000 0.75000 0.75000
>
> K_POINTS automatic
>
> 4 4 4 0 0 0
>
>
>
> Phonon calculation input:
>
>
>
> phonons of bulk LaCoO3 at Gamma
>
> &inputph
>
>prefix='LaCoO3p_relax&
ple, I would know if okvan is true then this isn't the case.
>
> Thanks,
>
> John McFarland
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On Tue, Nov 5, 2019 at 10:36 PM Paolo Giannozzi
wrote:
Yes, I was referring to the "develop" branch of https://gitlab.com/QEF/q-e
>
Just a clarification: https://github.com/QEF/q-e is a mirror that is
automatically aligned to the above gitlab repository
Paolo
. There is no
_cqe] Msg from 28:
> wc.status=12, wc.wr_id=0x2a60fb0, wc.opcode=0, vbuf->phead->type=0 =
> MPIDI_CH3_PKT_EAGER_SEND
> [rich133-k35-19-l.pace.gatech.edu:mpi_rank_0][handle_cqe]
> src/mpid/ch3/channels/mrail/src/gen2/ibv_channel_manager.c:547: [] Got
> completion with error 12, vendor code=0x81,
sers@lists.quantum-espresso.org
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> >
> >
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> > users mailing list use
hanks.
> Clarence
> City University of Hong Kong
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R
> freq ( 11 - 11) =452.7 [cm-1] --> A_g R
> freq ( 12 - 12) =463.0 [cm-1] --> B_1uI
>
>
> Why these two parts are not same?
> The structure I already optimised.
>
> TW.
> Department of Physics
> Tohoku Unviersity
&g
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ers-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. Re: problems in graphene simulation (Ch
stronomy
>
> Center for Simulational Physics
>
> University of Georgia
>
>
>
> email: esu...@uga.edu
>
> phone: 912-856-3071
>
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On Fri, Oct 18, 2019 at 7:01 PM Fabio Costa wrote:
It seems that this functional is a bit tricky to use.
>
most meta-GGA's are
Paolo
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when it is
smaller that CONSTR_TOL, in a.u.. You may print the gradient by
uncommenting the line #define __DEBUG_CONSTRAINTS in
Modules/constraints_module.f90
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
stions.
>
> Best,
> Brendan A. Smith
> Ph.D candidate at the State University of New York at Buffalo
>
> _______
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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NDERFLOW_FLAG IEEE_DENORMAL
>
this is irrelevant
Paolo
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Phone +39-0432-558216, fax +39-0432-558222
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Quantum ESPRESSO is supporte
t;>
>>
>>
>>
>>
>>
>>
>>
>> ___
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;
> -----
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
>
Computers are deterministic, even if sometimes it is not evident. Either
you did something different, or there is something different between the
two machines.
Paolo
On Wed, Oct 9, 2019 at 3:49 PM Jibiao Li wrote:
> Dear Prof. Paolo Giannozzi,
>
> The two computers have the exac
t; prefix='sym',
> alpha_mix=0.1,
> fildyn='phG.dyn',
> amass(1)=107.8682,
> amass(2)=15.999,
> amass(3)=1.0079,
> outdir='./'
> nat_todo=5,
> /
> 0.0 0.0 0.0
> 1 2 3 4 5
>
>
> --
> *Dr. Jibiao Li, *
> *De
> something that I am missing?
>
> Thank you very much.
>
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mation and
clarifications on how to apply.
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the
problem you have.
Paolo
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Phone +39-0432-558216, fax +39-0432-558222
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... by the way: are you really sure you need more than 999 real-space
boxes? I am quite sure 999 was chosen as a sufficiently large number nobody
would ever need. Please have a look at example03 in PP/examples.
Paolo
On Sun, Sep 29, 2019 at 8:46 PM Paolo Giannozzi
wrote:
> On Sun, Sep
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. 1. 1.
> 1. 1.00
o)
> users mailing list users@lists.quantum-espresso.org
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e
(pseudo-)wavefunctions that are stored in the pseudopotential file. Unless
your C PP is very strange, the PP file contains 2S and 2P states, not core
1S states.
Paolo
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Phone +39-04
/19 10:57 AM, Paolo Giannozzi wrote:
>
> If I remember correctly: Eq.A6 of J.Phys.: Condens. Matter 21, 395502
> (2009)
>
> Paolo
>
> On Thu, Sep 26, 2019 at 4:52 PM Ben Comer wrote:
>
>> Hello,
>>
>> I'm trying to understand what exactly estimated SCF
ance,
> Ben Comer
> Georgia Tech
>
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usable traceback (depending
on what crashes where and how, it may be impossible) you need to figure out
where the code crashes by inserting messages and stops in the code.
Paolo
> On Sep 21, 2019, at 03:16, Paolo Giannozzi wrote:
>
> On Fri, Sep 20, 2019 at 11:10 PM 杨世隆 wrote:
>
>
(compatibility version 0.0.0, current version 0.0.0)
> >>>
>
> /opt/intel/compilers_and_libraries_2019.4.233/mac/mkl/lib/libmkl_intel_lp64.dylib
> >>> (compatibility version 0.0.0, current version 0.0.0)
> >>>
>
> /opt/intel/compilers_and_librari
nfile=1,
>iflag=3,
>output_format=5,
>fileout='unit-elf.xsf'
>weight(1)=1.0,
>filepp(1)='unit.dat',
>
there must be a backslash at the end
Paolo
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ss.
One of the many problems with Mac is that some optimized BLAS transform
zdotc from a function to a subroutine, or something like that. Try to
recompile with "DFLAGS= ... -Dzdotc=zdotc_wrapper"
Paolo
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resso)
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Pho
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f GNU Fortran
>
>
> Also, when I make clean, the FoX file would automatically disappear as
> well, so I am confused with your instruction of removing the directory FoX.
>
> Thank you for considering my request.
> Sheng-Chih Lin
> r03223...@ntu.edu.tw
>
>
>
>
> Pa
Remove the directory FoX/ and recompile - Paolo
On Thu, Sep 19, 2019 at 8:37 AM 林聖智 wrote:
> Dear Paolo Giannozzi,
>
> Thanks for the reply. I do use the command of make clean, but still cannot
> compile completely.
>
> Best,
> Sheng-Chih
>
> > Paolo Gia
l Error:* Cannot read module file '*m_common_io.mod*' opened at (1),
> because it was created by a different version of GNU Fortran
>
run "make clean" and recompile again
Paolo
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gt;> Oleksandr Motornyi
>>>>> PhD candidate
>>>>>
>>>>> Laboratoire de Solides Irradies
>>>>> Ecole Polytechnique (Palaiseau, France)
>>>>>
>>>>> ___
>>>>&g
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s
Paolo
> Thank you very much
>
> Antoine Jay
> Toulouse CNRS ___
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ohn-Sham orbitals with a code like wfck2r.f90, re-write them into your
preferred format.
Paolo
> *THANKS again.*
>
>
> *Aritz Leonardo *
>
>
>
> On 9/5/19 9:36 AM, Paolo Giannozzi wrote:
>
> On Wed, Sep 4, 2019 at 4:29 PM Aritz Leonardo
> wrote:
>
&g
nd; the i-th component
corrsponds to (k+G)(i) = k(ik)+G(igk_k(i,ik)) where ik is the index of
k-points. G is the array of G-vectors
Paolo
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> Thanks for your help!
> Chris
>
> --
> Postdoctoral Researcher
> Center for Quantum Nanoscience, Institute for Basic Science
> Ewha Womans University, Seoul, South Korea
>
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is that if you do the calculation with an
unconverged k-point grid, you get a decent dimerization, that disappears if
you push the convergence of k-points
Paolo
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On Fri, Jul 19, 2019 at 10:23 PM Lucas Nicolás Lodeiro Moraga <
lucas.lode...@ug.uchile.cl> wrote:
Hello! I am facing a problem when i use starting_charge command in 5.1
> version.
>
[...] I am no sure starting_charge is implemented in this old version...
>
it isn't
Paolo
for my smaller test system (the 5x5
> graphene supercell).
>
> I also tried to remove the recover=.true. keyword but it does not change
> anything.
>
>
>
> Any help would be much appreciated.
>
>
>
> Best wishes,
>
> Mariana.
>
>
>
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On Sat, Jul 6, 2019 at 6:14 PM Paolo Giannozzi
wrote:
> I see. Apparently there is a term missing in the local potential. In
> PP/src/punch_plot.f90, add a line
> raux(:) = v%of_r(:,1) + vltot(:)
>
well, no, the line to be added in v.6.4.1 is
raux(:) = raux(
Hossain wrote:
> Hi,
>
> Sorry for the late response.
> Here are input files attached.
>
>
>
>
> Thanks and Regards,
>
> On Mon, Jul 1, 2019 at 11:58 AM Paolo Giannozzi
> wrote:
>
>> On Thu, Jun 27, 2019 at 8:08 AM Manoar Hossain
>> wrote:
>
ORE THE BELOW CLEANUP MESSAGES
>
> ===
>
likely occurs when stopping. So data written should be correct, but there
is something not right in k-points
Paolo
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ca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
> Les Loges en Josas – 78354 Jouy en Josas cedex
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>
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>
>
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erent QE installed. I tried 5.4 version and it
> works without "segmentation fault" crash.
the crash happens in the new code writing the xml file. In v.5.4 the xml
was different and the code writing it was also different
Paolo
> 17.06.2019, 16:50, "
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33
t 1:19 PM Sergey Lisenkov wrote:
> Hi Paolo,
>
> Attached is my input file, pseudos, and output. I use 6.4.1 (latest)
> version.
>
> I tried different intel compilers (17.0 - 19.0), different optimization
> flags, but nothing helped.
>
> Thanks,
> Sergey
>
> 1
ectra calculated (like in
> example 15) using either PAW-US or NC functionals...?
>
yes, it should be possible
Paolo
> Paolo Giannozzi ha scritto:
>
> > On Mon, Jun 10, 2019 at 3:30 PM Giuseppe Mattioli <
> > giuseppe.matti...@ism.cnr.it> wrote:
> >
> >
n
> www.icp.csic.es
> Tel. (+34)915854766
>
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Paolo Gi
e
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Paolo Giannozzi, Dip. Scienze Matematiche
t; termination
> Application 41484316 exit codes: 174
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailm
>
> This is a kind remainder that I am still waiting for the updated patch to
> install on my older compiler. Could you please send it if anyone has
> updated it at your earliest convenience?
>
> Thank you,
> Hari
>
> On Wed, Jun 5, 2019 at 10:26 AM Paolo Giannozzi
> wrote
of ph.x calculations?
>
>
> Thanks in advance,
>
> Laurens Siemons
>
> PhD Student, UAntwerp
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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sers@lists.quantum-espresso.org
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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
_
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
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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
--
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
--
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
___
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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e
entre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Ud
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