[Pw_forum] ESM and tefield

[Paolo Giannozzi]

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> 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 <+39%20011%20509%201904>
> 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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-- 
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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