[Pw_forum] ESM and tefield

[Michele Re Fiorentin]

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

2017-09-14 15:37 GMT+02:00 Paolo Giannozzi <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> 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 <(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 <+39%20011%20509%201904>
>> email:    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 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
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