[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