On Thu, Jul 16, 2020 at 10:38 AM Vivek Christhunathan
wrote:
Herewith, I have attached
>
have you?
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s Division
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> Chinese Academy of Sciences
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t does the routine take as the input? Does a QE wavefunction
> generated by pp.x suffice as an input wavefunction?
>
> Best,
> Shivesh
>
> On Mon, Jul 13, 2020 at 12:03 AM Paolo Giannozzi
> wrote:
>
>> The code that produces data for BerkeleyGW is pw2bgw.x, not pw2gw.
On Fri, Jul 10, 2020 at 6:31 PM Coralie Khabbaz
wrote:
negative rho (up, down): 1.877E+02 1.832E+02
estimated scf accuracy< 36291.44935321 Ry
These numbers are completely absurd. Your calculation is completely wrong,
presumably due to an incorrect structure
P.
--
Pa
gt;
>> This seems to lead to an error : Error in routine pw2gw (1):
>> reading inputpp namelist.
>>
>> Would someone be able to tell me where I might have gone wrong? I am also
>> confused as to what input the pw2gw file reads - Is it the wavefunction
>> directly fr
On Mon, Jul 6, 2020 at 5:27 PM TERSOO ATSUE
wrote:
>
really? then you may have better luck with the correct namelist ("")
Paolo
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and less likely a
spin-polarized implementation is.
Paolo
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n the input file or in the command line to make
> this calculation?
>
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likely, because the new features, improvements and bugfixes are not
relevant for EPW
Paolo
On Mon, Jun 29, 2020 at 3:59 PM Hongyi Zhao wrote:
> On Mon, Jun 29, 2020 at 9:51 PM Paolo Giannozzi
> wrote:
> >
> > On Sun, Jun 28, 2020 at 5:48 PM Hongyi Zhao
> wrote:
>
roblem? as long as wannier90-3.0.0 does what it is supposed to do,
there is no problem. Why do you want the latest version?
Paolo
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convert X to Y?"
Paolo
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and nl in naming the pseudopotential
> files.
> With thanks,
> Singaravelan T R
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t
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QHA hasn't changed in the last few years. It still works but you have to
figure out how to compile and run it.
On Tue, Jun 23, 2020 at 3:41 PM Pooja Vyas wrote:
> Sir, What about old versions of QE?
>
> On Tue, Jun 23, 2020 at 7:09 PM Paolo Giannozzi
> wrote:
>
>> QHA i
lib
>> -I../../KS_Solvers/Davidson -I../../KS_Solvers/CG -I../../dft-d3/ -c
>> stres_gradcorr.f90
>> f951: Warning: Nonexistent include directory ‘../include/’
>> [-Wmissing-include-dirs]
>> mpif90 -O3 -g -fopenmp -x f95-cpp-input -fopenmp -D__OPENMP -D__FFTW
>> -D__MPI -I/home/pooja/q-e-qe-6.2.0//in
%%
>>
>>
>>
>>
>> --
>> *Dr. Jibiao Li, *
>> *Department of Material Science and Engineering*
>> *Yangtze Normal University*
>> *Juxian Dadao 16#, Fuling, Chongqing, China*
>> *Email:
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Univ. Udine, via
.34 0.68 0.937500
> > Zn 0.34 0.68 0.812500
> > O 0.00 0.00 0.796875
> > O 0.68 0.34 0.921875
> > O 0.34 0.68 0.984375
> > O 0.34 0.68 0.859375
> >
> >
>
You should post to the mailing list specific for thermo_pw. Recent versions
of gfortran are quite picky.
Not being a fortran expert
>
time to become one
Paolo
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0 dos(Ef) 21.3799 omega_ln [K]
> 49.3380*
> * Broadening 0.0300 lambda 1.7218 dos(Ef) 21.5945 omega_ln [K]
> 49.1667*
> * Broadening 0.0350 lambda 1.7335 dos(Ef) 21.7888 omega_ln [K]
> 48.9500*
> * Broadening 0.0400 lambda 1.7414 dos(Ef) 21.9474 omega_ln [K]
> 48.7041*
> * Broadening
0 lambda 1.7499 dos(Ef) 22.1428 omega_ln [K]
> 48.1738*
>
> so shouldn't Tc be just a product of substitution into McMillan formula
> using values of omega_ln and lambda?
>
> Regards,
> Maciej Szary
>
> --
> Research Assistant,
> Institute of Physics,
> Pozna
..@gmail.com> ha scritto:
>>
>>> We had the same problem with ibrav=-12 in the previous version. The
>>> phonon calculation is correct, all that is needed to recover the data is
>>> edit the dynamical matrix files to put the correct value of ibrav.
>>>
&g
Warning: card ION_DYNAMICS = 'BFGS' ignored
> Warning: card / ignored
>
>
>
> I don't understand why it is ignored. Please help me.
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Univ.
m together but found not to equal to 0.1085.
there might be some contribution that is not printed on output. Those that
are printed are the main contributions. You find all of them in
PW/src/forces.f90. It is quite readable because there is a separate routine
for each contribution
Paolo
avais_index="13">
> LTS_mono.xml: bravais_index="13">
>
> In my output file of pw.x I have bravais-lattice index = -13
>
> Thanks a lot and best regards,
> Mauro.
>
> Il giorno mer 3 giu 2020 alle ore 08:56 Paolo Giannozzi <
This is my impression. You may however link MKL libraries from other
compilers, including PGI.
Paolo
On Thu, Jun 4, 2020 at 12:16 PM Hongyi Zhao wrote:
> Paolo Giannozzi 于2020年6月4日周四 下午4:59写道：
> >
> > You mean: compiling with Intel vs PGI fortran? the former is defi
at 11:48 AM Kenan Song wrote:
> Dear Paolo,
>
> Do you mean that this problem comes from the settings of the cluster
> system, which restricts some CPUs from entering the .save folder? Thank you.
>
> Kind regards,
>
> Kenan Song
>
> On Thu, Jun 4, 2020 at 12:
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ghly appreciated.
>
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e 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 conside
>
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&
lattice
vectors are correct so is the phonon calculation.
I am quite sure that this problem was fixed well before the 6.5 release,
though.
Search for "bravais" in "outdir"/data-file-schema.xml: you should find a
line (actually two) that looks like
.
Is this true?
Paolo
--
Paolo
MetNum/LectureNotes/metnum-ex3.pdf
).
If instead you want to know where the Murnaghan EOS is implemented in QE:
it is in PW/tools/ev.f90, function "keane" for d2k0=0
Paolo
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ubroutine init_dofree.
>
> [...]The Crash report says:
>
> from init_dofree : error # 1
> unknown cell_dofree ibrav
>
you are not running the version you think you are running
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, v
ng (unless you don't get the correct
number of atoms, of course): the code expects Wyckoff positions as they are
defined in big crystallography books, produces atomic positions in the
primitive unit cells as they are internally used.
Paolo
Thanks a lot and best regards,
> Mauro Sgroi.
>
>
&g
ve things (or what hinders improvement) by looking at the final
reports with timing, but you have to know quite a bit about QE
parallelization.
Paolo
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Phone +39-0432-558216
>
> Michal Krompiec
> Merck KGaA
> Southampton, UK
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0 0.886904761904762
> C 0.500 0.8750000 0.767857142857143
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that, looking at the negative imaginary modes you are
>> obtaining, probably something wrong happened, like a very under converged
>> choice of the pw.x parameters, a wrong cell or atomic positions, etc...
>>
>> Bests,
>>
>> Lorenzo
>> On 27/05/20 08:32,
e also tells you where the "bad real number" is read
Paolo
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RUNNING AT X10DAi-01
> >> = KILLED BY SIGNAL: 9 (Killed)
> >>
> ===
> >>
> >> The input file and pseudos used by the above example is located here:
> >> https://gith
with respect to my k-mesh,
> degauss value and basis set size yet when I calculate the DOS it gives me a
> Fermi level that is 1eV lower than for the scf calculation. Is the DOS
> estimate reliable? Why would these not agree?
>
if you do things properly, they agree
Paolo
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gt; Si 0.00 0.00 0.00
> Si 0.00 2.174000 2.174000
> Si 2.174000 0.00 2.174000
> Si 2.174000 2.174000 0.00
> C 1.087000 1.087000 1.087000
> C 1.087000 3.261000 3.261000
> C 3.261000 1.087000
lding
>
> National University of Ireland Galway
>
> Ireland
> E-mail: v.christhunath...@nuigalway.ie
> Phone: +353 899811181, +91 9600752742
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gt;> calculation gets stuck, but it still gets stuck. I don't really
> >>>> know what to try next, short of compiling QE in debug mode and
> >>>> running under a debugger to see where it gets stuck. Any ideas
> >>>> before I head down this laboriou
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Phone +39-
1.04367
> 0.70533 )
>25 S2 32.0600 tau( 25) = ( -0.168970.68736
> 1.66679 )
>26 S2 32.0600 tau( 26) = ( -0.336080.68736
> 1.21758 )
>27 S3 32.0600 tau( 27) = ( -0.168030.39514
> 0.70696 )
>28 S3 32.0600 tau( 28
;
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>
> Istituto Italiano di Tecnologia (IIT)
> Center for Sustainable Future Technologies @ PoliTO
> via Livorno 60
> 10144 Torino (Italy)
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>
e this by looking inside of the pseudo).
>
>
> Cheers,
>
> Iurii
>
>
> --
> *From:* users on behalf of
> Paolo Giannozzi
> *Sent:* Wednesday, May 13, 2020 7:44:26 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-u
>>
>> >> ___
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going to be accidental degeneracies. Try to uncomment the
line
!!#define __UNIFORM_DISTRIB
in PHonon/PH/random_matrix.f90 and recompile"
On Thu, May 7, 2020 at 8:51 AM Paolo Giannozzi
wrote:
> On Thu, May 7, 2020 at 12:22 AM Merlin Meheut
> wrote:
>
> I am not sure how to
On Thu, May 7, 2020 at 12:02 PM Zahra Nourbakhsh
wrote:
Yes, I know many people use cp.x parallel
>
but not so many use this option:
electron_dynamics = 'cg'
>
Paolo
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Best regards,
>
> Merlin Méheut
>
> Le mar. 5 mai 2020 à 21:54, Paolo Giannozzi a
> écrit :
>
>> Typically, this error happens with cells that are very close to a given
>> symmetry, but not close enough.
>>
>> Paolo
>>
>> On Sun, May 3, 2020 at 1:
> Best,
> Shivesh Sivakumar
> University of Washington
> Seattle, WA-98105
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0.000 0.000
>
>
>
> %%%%%%
> Error in routine set_irr_sym_new (1622):
> wrong representation
>
>
> %
n of zero
> <https://lists.quantum-espresso.org/mailman/listinfo/users>
First of all you have to understand a little bit better the problem.
Paolo
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NLY FOR INSULATORS), no IR activity
Paolo
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e/werner/Public/hpc/q-e/q-e.git/PW/src/pwscf.f90:40
> done
> cleaning /home/werner/Public/hpc/q-e/q-e.git/tempdir... done
>
>
> /home/werner/Public/hpc/q-e/q-e.git/PW/examples/EXX_example : done
>
> =
>
> Any hints for this problem?
>
> Regards
>
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by persons other than the intended recipient(s), is strictly
> prohibited.
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idog/ONCVPSP itself was
> recently updated 2017, so it maybe outdated.
>
If you go into the sg15/ subdirectory of the above link, there are *.upf
files that look perfectly fine to me
Paolo
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r Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
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On Wed, Apr 22, 2020 at 5:54 PM Hongyi Zhao wrote:
Any hints for this problem? Is it harmful?
>
it has been reported many times and it is harmless
Paolo
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
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Phone +39-0
m lies in the
absence of sufficient information. One piece of information that must
*always* be provided is the version number you are using.
and the "Reporting bugs" final section
Paolo
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Univ. Udine, via delle Sc
?
>
>
> On Tue, Apr 21, 2020 at 8:28 PM Paolo Giannozzi
> wrote:
>
>> I cannot reproduce your problem. I get some IEEE_UNDERFLOW_FLAG but
>> that's all.
>>
>> Paolo
>>
>> On Tue, Apr 21, 2020 at 2:13 PM Fariba Islam wrote:
>>
>
020-02-06.tar.gz>
> from
> http://www.quantum-simulation.org/potentials/sg15_oncv/ and used
> silicon's PP. I tried all the PPs available in the folder.
>
> Regards
>
>
>
> On Tue, Apr 21, 2020 at 5:54 PM Paolo Giannozzi
> wrote:
>
>> Which pseudopotential
... of course I meant "are you using"!
On Tue, Apr 21, 2020 at 1:53 PM Paolo Giannozzi
wrote:
> Which pseudopotential and QE version are you ising?
>
> On Tue, Apr 21, 2020 at 1:48 PM Fariba Islam wrote:
>
>> For the following scf file if I use NC pseudopotential I
alat)
> Si 0.00 0.00 0.00
> Si 0.25 0.25 0.25
> K_POINTS {automatic}
> 12 12 12 0 0 0
>
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Univ. Udine,
hy it was working with older versions of the code but not
>> with
>> > newer. Also, I don't understand what should be the problem with the
>> input.
>> > Sure, it is a large system, but on the other hand I already calculated
>> even
>> > larger systems. Is it j
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o set tot_magnetization
> I should know a possible range in magnetization about my system at least?
>
usually you should not need to set the total magnetization
Paolo
> All best,
>
> Kan Zhang
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> *发件人:*"Paolo Giannozzi"
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Univ. Udine, via delle Scienze 208, 331
ses
gaussian smearing. I think that v.6.4.1 was (incorrectly) ignoring the
gaussian smearing provided in input to projwfc.x:
ngauss=-1
> degauss=0.005
>
Please try to remove it and see whether you retrieve the results of the
earlier version
Paolo
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can
be deleted and custom grids computed with splines.
Paolo
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On Thu, Apr 2, 2020 at 1:15 PM Aldo Ugolotti
wrote:
> there were problems with tests with more electrons (e.g. 2s2 2p3 for C)
negative ions are unbound in "plain" DFT: it's a known problem, independent
upon pseudopotentials
Paolo
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Chris
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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=
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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
_
gt;
> Gregor Mali
>
> National Institute of Chemsitry
>
> Hajdrihova 19
>
> SI-1001 Ljubljana
>
> Slovenia
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