Thanks a lot to you both! All the best, Michele
On 14 Sep 2017, at 17:53, Paolo Giannozzi <[email protected]<mailto:[email protected]>> wrote: 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]<mailto:[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<tel:+39%20011%20509%201904> email: [email protected]<mailto:[email protected]> 2017-09-14 15:37 GMT+02:00 Paolo Giannozzi <[email protected]<mailto:[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]<mailto:[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<tel:(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<tel:+39%20011%20509%201904> email: [email protected]<mailto:[email protected]> _______________________________________________ Pw_forum mailing list [email protected]<mailto:[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<tel:+39%200432%20558216>, fax +39-0432-558222<tel:+39%200432%20558222> _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected]<mailto:[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 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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