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] 2017-09-14 15:37 GMT+02:00 Paolo Giannozzi <[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]> 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: [email protected] >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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