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 < [email protected]> 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: [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 >> > > > _______________________________________________ > 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, fax +39-0432-558222
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