[Pw_forum] ESM and tefield

Thu Sep 14 17:54:16 CEST 2017

Thanks a lot to you both!
All the best,

Michele

On 14 Sep 2017, at 17:53, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:

No, it is fixed in the development version, soon to be released, or available here (at your own risk): https://github.com/QEF/q-e

Paolo

On Thu, Sep 14, 2017 at 3:47 PM, Michele Re Fiorentin <michele.refiorentin at iit.it<mailto:michele.refiorentin at iit.it>> 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<tel:+39%20011%20509%201904>
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:(907)%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>

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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<tel:+39%200432%20558216>, fax +39-0432-558222<tel:+39%200432%20558222>

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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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