[Pw_forum] ESM and tefield
Thomas Brumme
thomas.brumme at uni-leipzig.de
Thu Sep 14 15:59:22 CEST 2017
Dear Michele,
I checked and "recently" means that you have to download the latest
version from here:
https://github.com/QEF/q-e
This is however not a final version and there will be some changes I
guess... Yet, the total energies are the same with this new version.
Regards
Thomas
On 09/14/17 15:47, Michele Re Fiorentin wrote:
> Dear prof. Giannozzi,
>
> Thank you for your reply. I'm currently working with QE 6.1, should it
> be already fixed in this version?
> Thanks again,
>
>
> michele
>
> --
> Michele Re Fiorentin, PhD
>
> Istituto Italiano di Tecnologia (IIT)
> Center for Sustainable Future Technologies @ PoliTO
> Corso Trento, 21
> 10129 Torino (Italy)
> Tel.: +39 011/5091904
> email: michele.refiorentin at iit.it <mailto:michele.refiorentin at iit.it>
>
> 2017-09-14 15:37 GMT+02:00 Paolo Giannozzi <p.giannozzi at gmail.com
> <mailto:p.giannozzi at gmail.com>>:
>
> I think there was a problem exactly with that case. It has been
> corrected recently:
>
> * ESM energy and forces for 'bc2' case and nonzero esm_efield were not
> correct (r13727). Also: problem with restart in NEB with ESM fixed
>
> Paolo
>
> On Thu, Sep 14, 2017 at 2:39 PM, Michele Re Fiorentin
> <michele.refiorentin at iit.it <mailto:michele.refiorentin at iit.it>>
> wrote:
>
> Dear all,
>
> I tried to compare the results of the ESM example
> Al001_bc2_efield.out (Al slab within a capacitor) with those
> you get when using tefield.
> I can reproduce the reference values reported in the ESM
> example, getting a total energy of -49.2553 Ry.
> Then, I setup a simulation using tefield ad dipfield (and no
> ESM of course) with the same amount of vacuum around the Al
> slab as in the ESM output and eamp set to half esm_efield
> (accounting for Ha/a.u instead of Ry/a.u.).
> I get a final total energy of -49.5166, which is rather far
> from the ESM case. I attach here my two input files.
> What am I missing?
> Thank you very much for your cooperation.
> Best,
>
> Michele
>
>
> ***** ESM INPUT FILE *****
> &control
> calculation='scf',
> restart_mode='from_scratch',
> prefix='Al_esm_efieldM01',
> outdir='./Al_esm_efieldM01/',
> tprnfor = .TRUE.,
> /
> &system
> ibrav = 0,
> nat= 4, ntyp= 1,
> ecutwfc = 20.0,
> nosym=.TRUE.
> occupations='smearing',
> smearing='mp',
> degauss=0.03
> assume_isolated='esm',
> esm_bc='bc2',
> esm_efield= 0.00192148511256006
> /
> &electrons
> mixing_beta = 0.3
> /
> &ions
> /
> ATOMIC_SPECIES
> Al 26.981538 Al.pbe-n-van.UPF
> CELL_PARAMETERS bohr
> 10.82227686 0.00000000 0.00000000
> 0.00000000 10.82227686 0.00000000
> 0.00000000 0.00000000 22.67672253
> ATOMIC_POSITIONS bohr
> Al 0.00000000 0.00000000 0
> Al 5.41113843 0.00000000 0
> Al 0.00000000 5.41113843 0
> Al 5.41113843 5.41113843 0
> K_POINTS automatic
> 6 6 1 1 1 0
>
>
>
> **** tefield INPUT FILE ****
>
> &control
> calculation='scf',
> restart_mode='from_scratch',
> prefix='Al_efieldM01',
> outdir='./Al_efieldM01/',
> tprnfor = .true.,
> tefield = .true.,
> dipfield = .true.
> /
> &system
> ibrav = 6,
> celldm(1) = 10.82227686,
> celldm(3) = 4.19074891972 <tel:%28907%29%20489-1972>,
> nat= 4, ntyp= 1,
> ecutwfc = 20.0,
> nosym=.true.
> occupations='smearing',
> smearing='mp',
> degauss=0.03
> edir = 3,
> emaxpos = 0.9,
> eopreg = 0.1,
> eamp = -0.00097234533
> /
> &electrons
> mixing_beta = 0.3
> /
> &ions
> /
> ATOMIC_SPECIES
> Al 26.981538 Al.pbe-n-van.UPF
> ATOMIC_POSITIONS bohr
> Al 0.00000000 0.00000000 22.67672253
> Al 5.41113843 0.00000000 22.67672253
> Al 0.00000000 5.41113843 22.67672253
> Al 5.41113843 5.41113843 22.67672253
> K_POINTS automatic
> 6 6 1 1 1 0
>
>
>
> --
> Michele Re Fiorentin, PhD
>
> Istituto Italiano di Tecnologia (IIT)
> Center for Sustainable Future Technologies @ PoliTO
> Corso Trento, 21
> 10129 Torino (Italy)
> Tel.: +39 011/5091904 <tel:+39%20011%20509%201904>
> email: michele.refiorentin at iit.it
> <mailto:michele.refiorentin at iit.it>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <tel:+39%200432%20558216>, fax
> +39-0432-558222 <tel:+39%200432%20558222>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
> <http://pwscf.org/mailman/listinfo/pw_forum>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig
Tel: +49 (0)341 97 36456
email: thomas.brumme at uni-leipzig.de
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170914/33674936/attachment.html>
More information about the users
mailing list