380248
> H0.031525882 0.371888089 0.028431477
> H0.711445245 0.051807451 0.054901857
>
> #epsilon.in
>
> calculation = 'eps'
> prefix='gev3h2',
> outdir='./tmp'
> /
> _grid
> smeartype='gaussian'
> intersmear=0.1
> wmin=
g list users@lists.quantum-espresso.org
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_
gt;
> Gregor Mali
>
> National Institute of Chemsitry
>
> Hajdrihova 19
>
> SI-1001 Ljubljana
>
> Slovenia
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(the files you sent are not in UPF format, by the way)
On Wed, Mar 25, 2020 at 8:26 AM Paolo Giannozzi
wrote:
> Several other pseudopotential tables are listed in the column at the left
> of this page:
>http://www.quantum-espresso.org/pseudopotentials
> More information
it can be made readable for QE?
>
> (PFA bot In and Se PP files with this email)
>
>
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resso)
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-55822
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. 1.0000 1.0000 1. 1.0
On Wed, Mar 18, 2020 at 5:28 AM Pooja Vyas
wrote:
> At line 48 of file phonon_dos.f (unit = 5, file = 'stdin')
> Fortran runtime error: Bad real number in item 1 of list input
>
here is the error: bad data in input
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche
On Tue, Mar 17, 2020 at 7:11 PM Ying Chunhua wrote:
>
> conv_thr = 1.0e-04
>
this value is too large and will give a non-negligible self-consistency
error on forces.
Try to lower it to at least conv_thr=1.0E-6
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Inf
t it takes more time to
learn one than to look for the crash "the dumb way". Once the crash is
located, sooner or later one finds also why it crashes
Paolo
On 17 Mar 2020, at 15:05, Paolo Giannozzi wrote:
On Tue, Mar 17, 2020 at 2:35 PM Offermans Willem
wrote:
> The output file
__
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ng pw.x in "driver" mode? this is a rather special feature
that is not thoroughly tested
Writing output data file pwscf.save/
>
>
is this the end of file? nothing else? something went wrong while writing.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
U
t;
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> willem.offerm...@vito.be
>
>
> On 16 Mar 2020, at 22:51, Paolo Giannozzi wrote:
>
> On Mon, Mar 16, 2020 at 11:00
://www.vito.be/en/contact/locations>
> VITO Disclaimer: http://www.vito.be/e-maildisclaimer
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> Thanks in advance and best regards,
>
> Laura
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Paolo Gia
0 0
>>
>> I get the following error in CRASH-
>>
>> ___
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mma
>
> tr2_ph=1.0d-16,
> prefix='Ni_ch_ts',
> epsil=.false.,
> amass(1)=58.69,
> amass(2)=12.011,
> amass(3)=1.0,
> alpha_mix(1)=0.1,
> outdir='./tmp/',
> fildyn='CH.dynG',
> nat_todo= 2,
> /
> 0.0 0.0 0.0
> 13 14
>
>
> Thanks in advance for any
uantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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Univ. Udine
aria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
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>
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se only 2 Kpoints grid ?
>
because it was sufficient for the goal I had (plotting the charge density).
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39
relative à la protection des données
> ici <https://www.evotec.com/en/about/site-information/data-protection-fr>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-04
t;> I really appreciate some help with that. I tried to find the mistake
>> on-line but I did not find it.
>>
>> --
>> Alba Yanina Ramos
>> Universidad Nacional del Nordeste
>> Argentina.
>> ___
>> Quant
on-line but I did not find it.
>
> --
> Alba Yanina Ramos
> Universidad Nacional del Nordeste
> Argentina.
> ___
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218m2%213d48.7630415%214d2.1333045>
> Les Loges en Josas – 78354 Jouy en Josas cedex
>
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>
>
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Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRE
Are you sure "it stops"? Yours is a big calculation, it will take a lot of
time. You should in any event try smaller calculations: one with
Gamma-point only (halves memory and time) to begin with, or a smaller
supercell, and see what happens
Paolo
--
Paolo Giannozzi, Dip. Scienze M
itting directory `silicon.save'
>
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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Quantum ESPRESSO is supported by MaX (www.max-
t; Facebook, Inc.
>
> _______
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Paolo Giannozzi,
ry similar) numbers, there is
something not right. Atomic "charges" are not used in any calculations to
the best of my knowledge, so a bug may go unnoticed.
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-043
ey have no access to head
> node.
> 2) is there any way that we can restart calculations without copying to
> slave nodes.
>
> Thanks and regards
> Janardhan
>
>
>
>
> On Thursday, 20 February, 2020, 11:15:53 pm IST, Paolo Giannozzi <
> p.gianno...
't stop it because no files are found! really the files are present,
> but they are divided on different nodes
>
> regards
>
> Alberto
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users ma
ng gfortran, not pgf90. I don't know how the CUDA configure works, but
the "plain" configure uses the compiler wrapped by MPIF90. With OpenMPI you
should set OMPI_FC to pgf90 or something like that
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, vi
so.org
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>
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ert Appleton
> CSULA Condensed Matter Physics
>
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Paolo G
' community and with the MaX EU Centre of Excellence.
The official announcement and forms are available at the following link:
https://bandi.urp.cnr.it/doc-assegni/documentazione/9530_DOC_IT.pdf
(English version at page 10 and 17-21). Interested people may contact Paolo
Giannozzi for more
_
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine,
:55 PM Pooja Vyas
> wrote:
>
>> Respected sir,
>> I don't have any idea about the time limit which you are talking about.
>> Is it any parameter of the QE input file?
>>
>>
>> On Mon, Feb 3, 2020 at 12:53 PM Paolo Giannozzi
>> wrote:
>>
&g
minate by
> itself?
>
> On Mon, Feb 3, 2020 at 3:29 AM Paolo Giannozzi
> wrote:
>
>> On Sat, Feb 1, 2020 at 11:12 AM Pooja Vyas
>> wrote:
>>
>> total cpu time spent up to now is72841.4 secs
>>> [...]
>>>
>> Primary job terminate
d be the reason for this termination?
>
time limit exceeded?
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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
___
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fails, then why. Even if one succeeds, very
often the problem is in the library itself and there is nothing that can
be done.
Frequent offenders are complex-valued routines (e.g. zdotc) that seem to
follow two different incompatible conventions, but the symptom is a hard
crash, not a wrong number.
d by MaX (www.max-centre.eu/quantum-espresso)
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Phon
rences are very small. Anyway, now all constants are aligned to the
same values from NIST 2018 data
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216
pw_*/test.err.* files. If
nothing is found, run at the terminal any of the tests
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Qua
conversion factor
> is correct for CPMD simulations using cp.x. But there is therefore a time
> discrepancy between BOMD using pw.x and CPMD using cp.x.
>
> Xavier Bidault
> --
> *From:* users on behalf of
> Paolo Giannozzi
> *Sent:* Thursday, January
directory only if
wf_collect=.true. otherwise they are one level up.
There is a paw.txt file in pwscf.save directory. Is this also useful for a
> possible restart?
>
not sure
Paolo
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Univ. Udine, via delle Scienze 208, 33100 U
W
case
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
**
>
>
> ___
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Pao
opinion there is no point in adding more digits to the results (I would
even reduce the number of digits in the total energy: the final ones are
noisy anyway)
Paolo
--
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
>
it seems to be a consequence of the choice of a much reduced grid:
nqx1,2,3=1 means that for each k-point you are summing only the term with
k'=k in exchange. With nqx1,2,3=2 or 4 the results look much better
Paolo
--
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Univ. U
o. Kindly follow us at:
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age saying that you have been unsubscribed, please
just re-enable your subscription (if you want to). There is unfortunately
very little that can be done: cursing the big corporations that are making
mailing lists unreliable is maybe a right thing to do but has no effect.
Paolo
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up to a factor 100, as the structural
optimization approaches the minimum, in order to prevent the
self-consistency error on forces to become too large wrt forces
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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Ph
D Candidate
> Charles L. Brown Department of Electrical and Computer Engineering
> University of Virginia
> Email:sza9wz*@virginia.edu*
> LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
> ___
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ion kernel file needed to
> apply vdW-DF?
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-
ted to the usage of sophisticated smearing
functions, if you are using smearing.
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558
ISTITUTO DI STRUTTURA DELLA MATERIA
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>
> _
src/input.f90 (no functionalitywill be affected). In
case of further trouble with DFT+U, try the attached patch
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
diff --
20 -0.00025 -0.014422960
> O1.092527105 0.00576 0.456691560
> O -1.125679885 -0.00551 0.457731400
>
> K_POINTS gamma
>
> *
>
> Any advice would be much appreciated.
>
&g
are regularly run on various machines. If they do
not work there is something not right with your software stack. Please try
to figure out where your run crashes.
Paolo
, so it shouldn't be due to a lack of memory.
>
>
>
> 发件人：Paolo Giannozzi
> 发送日期：2020-01-10 17:23:13
> 收件人：Quantu
(www.max-centre.eu/quantum-espresso)
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Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO
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Paolo Giannozzi, Dip. Scienz
reason the use of a ubuntu as a virtual machine is not
> suitable for this compilation, please let me know.
>
>
>
> I would appreciate further guidance with this issue.
>
>
>
> Regards
>
> Jorge
>
>
>
> -
> Jorge A. Delgado, Ph.D.
> Research Scientist - Catalysis and N
05256552.4424951260.0
>>Te 2.1152628286.1062378150.0
>> K_POINTS automatic
>> 4 4 1 0 0 0
>>
>>
>> --
>> *Dr. Jibiao Li, *
>> *Department of Material Science and Engineering*
>&g
de directory ‘../ELPA/src’
> [-Wmissing-include-dirs]”.
>
not at all. The former is a fortran error (or more likely, a new or
non-standard feature). The latter is a bogus warning you may safely ignore.
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via
toms. Since the supercell is sufficiently
> large, k-point mesh is taken to be 1x1x1 (basically the gamma point).
>
>
> ___
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ool that I am not aware of?
>
> Bests,
>
> Lorenzo Monacelli
>
>
>
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dena, Italy
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>
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> https:/
Sorry, the correct link is the following:
https://github.com/QEF/q-e/releases/tag/qe-6.5
PG
On Tue, Dec 10, 2019 at 9:23 AM Paolo Giannozzi
wrote:
> The new Quantum ESPRESSO version 6.5 is available for download from GitHub
> (seehttps://github.com/QEF/q-e/releases/tag/qe-6.5
&g
The new Quantum ESPRESSO version 6.5 is available for download from
GitHub (seehttps://github.com/QEF/q-e/releases/tag/qe-6.5
<https://github.com/QEF/q-e/releases/tag/qe-6.4.1>) and GitLab.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scien
On Sun, Dec 8, 2019 at 9:54 PM sarashs wrote:
the minimum energy cell [...] should be around 4.95 [A]
>
> ibrav = 2, celldm(1) =4.9505
celldm is in a.u. , not in A.
Paolo
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Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is s
This syntax is also accepted:
Mn 1/3 2/3 0.6192
Bi 2/3 1/3 0.753710
On Thu, Dec 5, 2019 at 8:16 AM Paolo Giannozzi
wrote:
> With your input the code generates all symmetry-equivalent atoms and
> discards translationally inequivalent ones, but you have to ensure that the
> two firs
ze with xCrysden there
> weren't errors. Could anyone help me?
>
> Thank you for your support.
>
> Best,
>
> Rodolfo
> ___
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t; Web page: https://sites.google.com/view/giovanni-cantele
>
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>
>
> _______
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Phone +39-0432-558216, fax +39-0432-558222
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Qu
find out the problem: file name, line and
subroutine where the error occurs, ...
Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-04
e: *** [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] Quantum
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,
t;
> Thank you very much for your contribution.
>
> ——
> Jatin K
>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, v
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
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Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39
%
>
> stopping ...
>
>
>
> %%
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&g
of input parameters with the same results.
>
> Have I made a stupid mistake / has anyone had these problems before?
>
> Thanks for your time,
>
> Michael
>
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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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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via de
t;
>
> Phonon calculation input:
>
>
>
> phonons of bulk LaCoO3 at Gamma
>
>
>
> prefix='LaCoO3p_relax'
>
>outdir=rhomb_U3
>
>fildyn='LaCoO3.dyn'
>
>max_seconds=82800
>
>tr2_ph=1.0d-14
>
>verbo
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
. The
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, dest
spresso.org
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hanks.
> Clarence
> City University of Hong Kong
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Paolo Giannozzi, Dip. Scienze Mate
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
> Email:
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