[Pw_forum] problem with dielectric constant evaluation through saw tooth potential

jacky even Jacky.Even at insa-rennes.fr
Wed Nov 14 09:00:01 CET 2012


Dear all,

trying to use a saw potential to evaluate local potential or induced 
density in a Si slab yieldsconverged but unphysical results.
Here you can find the .in file

best regards
J. Even

&CONTROL
                        title = 'Si SLAB 7 atomes PBE' ,
                  calculation = 'scf',
                 restart_mode = 'restart',
                       outdir =
                   pseudo_dir =
                       prefix = 'Si7Pbe16' ,
                tefield=.true.,
                 dipfield=.true.,
  /
  &SYSTEM
                        ibrav = 9,
                    celldm(1) = 10.327,
              celldm(2) = 1,
              celldm(3) = 12,
                          nat = 7,
                         ntyp = 1,
                      ecutwfc = 40.0 ,
                 edir=3,
                 eamp=0.0025,
                 eopreg=0.1,
                 emaxpos=0.6,
  /
  &ELECTRONS
                     conv_thr = 1.0d-5 ,
              diagonalization = 'cg' ,
/
ATOMIC_SPECIES
    Si   1.0  Si.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Si       0.000000000   0.000000000   0.0621318855  0   0   1
Si       0.000000000   0.500000000   0.0833041305  0   0   1
Si       0.500000000   0.500000000   0.104250615   0   0   1
Si       0.500000000   0.000000000   0.12500000    0   0   0
Si       0.000000000   0.000000000   0.145749385   0   0   1
Si       0.000000000   0.500000000   0.1666958695  0   0   1
Si       0.500000000   0.500000000   0.1878681145  0   0   1
K_POINTS automatic
    8 8 1 1 1 1


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