On Thu, Mar 18, 2021 at 6:59 PM Paolo Giannozzi
wrote:
The "wfcdir"" option is no longer implemented, if I remember correctly.
>
I didn't remember correctly: it is still implemented. As I mentioned
earlier, though, it is expected to work only for a subset of all
peculiar
case of a parallel machine with no parallel file system. Unfortunately the
documentation was not updated to reflect its demise.
Paolo
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Phone
if a lower number of
> CPUs helps, but that was slower, as expected.)
>
> Kind regards
> Lenz
>
> PhD Student (HZDR / CASUS)
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your input file
Paolo
> Regards
>
>
> --
> *From:* users on behalf of
> Paolo Giannozzi
> *Sent:* Monday, March 15, 2021 1:28 PM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* Re: [QE-users] nscf crashing
>
> Something similar was
Ah, it's visible in the picture: 6.4. What happens with newer versions?
Paolo
On Mon, Mar 15, 2021 at 4:29 PM Paolo Giannozzi
wrote:
> QE version?
>
> P.
>
> On Sun, Mar 14, 2021 at 8:48 PM Oskar Cheong
> wrote:
>
>> Hello QE Team,
>> thank you for this nice
8.4375 4.8843 16.8482
> Pt 5.6236 0.0107 16.8517
> Pt 5.6234 4.8842 16.8531
> Pt 5.6212 6.5127 19.1603
> Pt 8.4346 1.6377 19.1600
> Pt 4.2147 4.0756 19.1648
> Pt 8.4353 6.5124 19.1601
> Pt
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tent.
Paolo
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By the way: if I remember correctly, CP and PW do not give the same energy
for charged cells. The difference is given by the net charge times the
quantity 'Delta V(G=0)' printed in the output of CP
Paolo
On Fri, Mar 12, 2021 at 10:23 AM Paolo Giannozzi
wrote:
> Correct, but scf converge
0
> > 0.00 0.00 15.000
> >
> > ATOMIC_SPECIES
> > Fe55.9330Fe_ONCV_PBE_sr.upf
> > C 12.0107C_ONCV_PBE_sr.upf
> > N 14.0067N_ONCV_PBE-1.0.upf
> > H 1.H_ONCV_PBE_sr.upf
> >
> > AT
t why the compilation of m_common_io.mod failed
--
Chandan Kumar Choudhury, PhD
Senior Scientist (Computational Science)
Prescience.in
On Mar 11, 2021, at 7:40 PM, Paolo Giannozzi wrote:
rm FoX/include/delete m_commom_io.mod
Not enough? "make clean&q
On Thu, Mar 11, 2021 at 2:44 PM Chandan Kumar Choudhury <
ckch...@g.clemson.edu> wrote:
The FoX directory is created during the make process. How do I
> remove/delete m_commom_io.mod
>
rm FoX/include/delete m_commom_io.mod
Not enough? "make clean", then "make [what-you
[1]: *** [../make.inc:16: fox_init_module.o] Error 1
>
remove FoX/finclude/m_common_io.mod
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Phone +39-0432-558216, fax +39-0432-558222
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UDE accordingly, or
copy the file into the include/ directory
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Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Quantum ESPRESSO is s
le but tricky problem.
What you observe might be the result of the crossing of two different
curves, one with no spin and the other with spin polarization.
Paolo
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Pho
;
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drho-of-eign-5'
>fileout = "drho-of-eign-5.cube",
>output_format = 6,
>nx = 20, ny = 20, nz = 20
> /
>
>
> Best regards,
> --
>
> Yike Huang, PhD candidate.
>
> Dalian Institute of Chemical Physics, CAS, China.
> ___
has the data-file-schema.xml file. It would be great
> if a solution is suggested.
>
> Best Regards,
> Dr. Md. Mehboob Alam
> Assistant Professor
> Department of Chemistry
> IIT Bhilai, India
>
>
> On Sat, Feb 20, 2021 at 7:39 PM Paolo Giannozzi
> wrote:
>
tion =-0.00 Bohr mag/cell
> absolute magnetization=21.13 Bohr mag/cell
>
> In on other words, even if my calculation do converge (SCF) nicely, from
> each ionic step to another, if something happens to the job, I cannot
> restart.
>
> Is it an expected behavior?
>
>
cf.save/data-file-schema.xml not found
Paolo
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ing on the perturbed wavefunctions, whereas the
> unitary was defined based on linear combinations on the KS wavefunctions.
>
> Best regards,
> Andrew
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sity of Informatics and Radioelectronics
>
>
> T
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uot;8"
1734: index="9"
1894: index="*"
...
It's a format error that is present in some ONCV pseudopotentials converted
to UPF format, when there are more than 9 projectors. It's not a problem
because 'index' is read but not used. Previously it wasn't even read. If
you
...@gmail.com, soumyad...@rrcat.gov.in
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Stephen
>
>
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problems computing cholesky
>>
>>
>> %%%%%%
>>
>> Thank You.
>>
>> Regards,
>> Bhumika Longakshi
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m Nanoscience
> Seoul, South Korea
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Should work now: see https://gitlab.com/QEF/q-e/-/merge_requests/1327,
notably PW/src/hinit1.f90
Paolo
On Wed, Feb 10, 2021 at 7:51 PM Paolo Giannozzi
wrote:
> On Wed, Feb 10, 2021 at 3:58 PM Bidault, Xavier wrote:
>
> So I really wonder what's wrong with QE
>>
>
> S
quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers=04%7C01%7Cxavbdlt%40uic.edu%7C709e6f580f424bb29eaa08d8c54d02ce%7Ce202cd477a564baa99e3e3b71a7c77dd%7C0%7C0%7C637476282598629224%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000=MFo%2B5keS7HgcLHamHDNCuGY2V2vx
On Sun, Feb 7, 2021 at 10:37 AM SOUMYAKANTA PANDA via users <
users@lists.quantum-espresso.org> wrote:
Would anyone please give me some suggestions on how to solve this problem?
>
Not easy to give suggestions in the absence of input data
Paolo
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Junior Research Fellow
> Centre for Computational and Data Science (CCDS)
> Indian Institute of Technology, Kharagpur
> West Bengal -721302
> India
>
> On Mon, 8 Feb, 2021, 8:13 pm Paolo Giannozzi,
> wrote:
>
>> Please see this: https://gitlab.com/QEF/q-e/-/wikis/Support/zdotc
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Anyway: in this case there is no symmetry so my explanation does not apply.
The cell is however 3D, so the k-point grid should also be 3D, not 2D. A
more sensible k-point grid like e.g. 27 27 27 0 0 0 seems to yield no error.
Paolo
On Fri, Feb 5, 2021 at 5:07 PM Paolo Giannozzi
wrote:
> I
if .false. calculate phonon bands from the list of
> q-points
>
> --
> Lorenzo Paulatto - Paris
> On Feb 5 2021, at 4:40 pm, Paolo Giannozzi wrote:
>
> Tetrahedra should work properly for any symmetry, but may be subject to
> the usual problem of "quasi-symm
;
> > You can reach the person 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:
>
quivalent to using celldm(1) and celldm(3), as long
as their values are correctly set in the correct units
Paolo
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Phone +39-0432-558216, f
ies, and it
> run smoothly
>
> Patrizio
>
>
> Paolo Giannozzi ha scritto:
>
> > Alternatively: copy the xml data file (should be the only one needed) to
> a
> > different machine (different from Galileo :-) ), run fs.x on that
> machine.
> >
> &g
ns, I see it is not a
> straightforward task...
>
> Patrizio
>
>
> Paolo Giannozzi ha scritto:
>
> > On Wed, Feb 3, 2021 at 11:56 AM wrote:
> >
> >
> >> Can you support me in understanding where or what I have to look at,
> >> in order to deal with th
he needed changes. If there is a compiler (or library) bug, however, you
may discover, much to your disappointment, that changing a single line
makes the bug disappear.
Paolo
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ling list users@lists.quantum-espresso.org
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Phone +39-0432-558216, fax +39-0432-558222
On Mon, Feb 1, 2021 at 1:49 PM Hang Hu wrote:
>
> I/O syntax error, unit 1, file dmat.TiN1
>
in file 'dmat.TiN1', look for missing spaces between numbers (.e.g:
0.-1. instead of 0. -1.)
Paolo
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centre.eu)
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rforms some splitting of exchange and
correlation terms, in addition to many other operations.
Paolo
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On Sat, Jan 16, 2021 at 11:15 AM Anupriya Nyayban
wrote:
>
> 0: ALLOCATE: 524983680 bytes requested; status = 2(out of memory)
>
"out of memory". Your job is too large for the available hardware.
Paolo
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Uni
other consideration I am missing when I only want the
> kinetic energy of each orbital, and not the total contribution of a band or
> k-point?
>
>
> Thanks,
>
> Joshua Mann
> Department of Physics and Astronomy, University of California, Los Angeles
>
> On Fri, Jan 15, 2021
pletion
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> can not find namelist but when I am running relax , I am facing no
> problem.
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Thank you
> Precious
>
> On Fri, Jan 15, 2021, 1:45 PM Paolo Giannozzi
> wrote:
>
>> Are you by any chance running on Windows? which QE version?
>>
>> Paolo
>>
>> On Fri, Jan 15, 2021 at 11:59 AM precious Ekwere <
>> preciousekwer...@gmail.com&
first_k,last_k
> npw = ngk(ik)
> CALL read_collected_wfc ( restart_dir(), ik, evc )
> CALL psi_t_psi( ik, npwx, npw, last_band-first_band+1, evc, psitpsi )
> !write(6,*) ((psitpsi(j,i)*rytoev, i=1,6), j=1,last_band-first_band+1)
> write(iuwfcr+1,'(E20.12)') ((psitpsi(j,i)*r
resolve this, and will appreciate your help.
>
>
>
> Regards,
>
> Precious Ekwere
>
>
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I need your suggestion and guidance.
>
you need to read more carefully error messages
Paolo
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kl/interfaces/fftw3xf
> -lfftw3xf_intel"
>
You should specify a "configure" variable only if needed. If you really
want to specify all of them, ensure that they are correct and consistent.
You asked for both DFTI and FFTW in DFLAGS (and this is wrong:
unpredictable beh
s of
> a 2D system?
>
> Best regards,
>
> Michal Krompiec, Merck KGaA
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-genv I_MPI_PIN=1 -genv
> I_MPI_FABRICS=shm:ofi /lfs/usrhome/phd/ph19d005/qe/qe-67/bin/pw.x < job$
> tpdir.pw.in > job$tpdir.pw.out
>
>
>
> mv ../job$tpdir/job$tpdir.pw.in $PBS_O_WORKDIR/.
> mv ../job$tpdir/job$
>>>> inputs/outputs of the calculation.
>>>>
>>>> Best,
>>>>
>>>> Daniel
>>>>
>>>>
>>>>
>>>>
>>>> -
>>>> Dani
search
> Chinese Academy of Sciences
> 72 Wenhua Road, Shenyang 110016, China
>
> email:jqhuang...@imr.ac.cn
>
>
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esso.org
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On Sat, Jan 2, 2021 at 1:50 PM Alexandr Fonari wrote:
This might also happen if "wf_collect = .FALSE." in your scf input (.TRUE.
> is default).
>
it's the default and only value, actually: "wf_collect=.false." is ignored
Paolo
>
> On Sat, Jan 2, 2021, a
---
> Bradly Baer
> Graduate Research Assistant, Walker Lab
> Interdisciplinary Materials Science
> Vanderbilt University
>
>
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
_
ut file I see a Fermi energy ~ 7.2
> eV but in the .xml file I see a Fermi energy of ~ 2.6e-1. If the
> latter is in Ry, corresponds to ~ 3.6 eV rather than 7.2 eV... is this
> however fine?
>
>
> Thanks in advance for your support,
>
> Patrizio
>
>
>
>
>
&
On Tue, Dec 29, 2020 at 11:10 AM wrote:
>
> outdir = './',
> prefix = 'Mg3Sb2',
> DeltaE = 3.0_dp,
> /
>
use DeltaE = 3.0, or 3.0d0: 3.0_dp is not standard fortran and is not
recognized in a namelist
Paolo
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east 1.0e-8 (it costs close to
nothing with respect to the phonon calculation)
Paolo
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Phone +39-0432-558216, fax +39-0432-558222
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pghos...@gmail.com, soumyad...@rrcat.gov.in
>
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IPE)
>
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>
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>
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>
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ugh. However, double
>> >> check what you get in output, because I am half-suspecting that it
>> >> may be over-written by the value in the restart file
>> >>
>> >> cheers
>> >>
>> ___
>&
ported by MaX (www.max-centre.eu)
> 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 +39-0432-5582
.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>>
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>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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>> ht
x it?
> Best regards,
> Sergei Kliavinek
> CSE EPFL
> JIHT RAS
> DMCP MIPT
>
>
>
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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"igwx" should be equal to the largest value of "ngw" (number of plane
waves) across k-points. Both are independent upon the number of processors.
May I ask how "ngw" come from
>
see above
and how to effect on restart_mode = restart and startingwfc = file ?
00
>>Ga 12.826625000 15.65325 12.826625000
>>Ga 12.826625000 12.826625000 15.65325
>>As 11.413312500 11.413312500 11.413312500
>>As 14.239937500 14.239937500 11.413312500
>>As 14.239937500 11.413312
the error?
>
> On Wed, Dec 9, 2020, 4:12 AM Paolo Giannozzi
> wrote:
>
>> On Tue, Dec 8, 2020 at 7:56 PM Reem Abdel-Kader Ibrahim <
>> ra...@fayoum.edu.eg> wrote:
>>
>> I get the following error in the CRASH ,
>>>
>>> [ file /nvme/h/eg20ra1/data_
s remove this kind of attachments. Anyway, the error is 100%
clear and is not a problem of QE.
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
_
ooking for? I copied the .wfc files from pw.x into the .save
> directory and get the same error message.
>
> On Thu, Dec 3, 2020 at 11:25 PM Paolo Giannozzi
> wrote:
>
>> QE writes to, or reads from, a directory $prefix.save into directory
>> $outdir. Depending upon opti
d spot.
>>
>>
>> On Thu, Dec 3, 2020 at 12:34 PM Paolo Giannozzi
>> wrote:
>>
>>> Yes, it's just looking for wavefunctions and it doesn't find them. My
>>> guess is that the problem is in the previous scf or non-scf step, or in a
>>> mismatch
ile for a time constrained run. But
> it's just looking for the wavefunction file created by pw.x?
>
> On Thu, Dec 3, 2020 at 12:17 PM Paolo Giannozzi
> wrote:
>
>> On Thu, Dec 3, 2020 at 7:07 PM Aaron Friesz wrote:
>>
>> cannot open restart file
>>>
can't access this file
>
because it's not there? why, hard to say
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
___
Q
/
>
>
> Any help is appreciated.
>
> Aaron Friesz
>
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s supported by MaX (www.max-centre.eu)
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>
>
> ___
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> users maili
ists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
>
> --
>
> *Claudio A. Perottoni*
>
> Universidade de Caxias do Sul
> 95070-560 Caxias do Sul - RS - Brazil
> http://www.researcherid.com/rid/B-8409-2008
>
> ___
ngauss=1
> degauss=1.5d-2
> DeltaE=1.0d-2
> fildos='Tungsten.dos'
> /
>
Note that the error might be in the way you provide the input, not in the
namelist itself (which looks to me 100% correct)
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ.
On Mon, Nov 30, 2020 at 10:52 AM Diship Srivastava <
dishipsrivast...@gmail.com> wrote:
ibrav = 0
>
> K_POINTS {crystal_b}
>
crystal_b is not compatible with ibrav=0, as stated in the documentation
(Doc/brillouin_zones.pdf)
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematic
>
> CELL_PARAMETERS {bohr}
> 6.20310162024244 0.00 0.00
> -3.10155081012122 5.37204358538636 0.00
> 0.00 0.000000 10.00914233270343
>
>
> On Mon, Nov 30, 2020 at 12:19 PM Paolo Giannozzi
> w
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