[Pw_forum] ESM and tefield

[Thomas Brumme]

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.refiorentin at iit.it <mailto:michele.refiorentin at 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.brumme at uni-leipzig.de

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