Dear Michele,
I'm not 100% sure if that is the problem, but the tefield+dipfield
option are still 3D PBC - thus, you might get some influence from the
3rd direction on the total energy even if it shouldn't change much if
you increase z. I think it is more important that the band structures
are the same... Are those comparable?
Regards
Thomas
On 09/14/17 14:39, Michele Re Fiorentin 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,
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
email: michele.refioren...@iit.it <mailto:michele.refioren...@iit.it>
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--
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.bru...@uni-leipzig.de
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