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: [email protected] <mailto:[email protected]>
2017-09-14 15:37 GMT+02:00 Paolo Giannozzi <[email protected]
<mailto:[email protected]>>:
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
<[email protected] <mailto:[email protected]>>
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: [email protected]
<mailto:[email protected]>
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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+39-0432-558222 <tel:+39%200432%20558222>
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Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
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