[QE-users] Regarding Image charge interaction in DFT

[Yogesh Kumar]

Dear QE users,

I am trying to calculate DOS of 25% Nd-doped LaPO4 bulk. LaPO4 has  four La
per unit cell, so I am replacing one La by Nd in each unit cell. I am using
1x1x1 cell for this doping. I am not sure if image charge interaction has
to be considered for such calculation. Do wo have to consider image charge
interaction in such a calculation of doped bulk sample? I have given a part
of  input file for SCF calculation.


 &SYSTEM
                       ibrav= 0,
                   celldm(1) = 13.0,
                         nat = 24,
                        ntyp = 4,
                     ecutwfc = 80 ,
                     ecutrho = 400,
                 occupations = 'smearing' ,
                     degauss = 0.05 ,
                    smearing = 'methfessel-paxton' ,
 /
CELL_PARAMETERS alat
   1.001104926   0.001174384   0.000485975
   0.001213843   1.032229897  -0.003698447
  -0.223565978  -0.003660690   0.921825217
ATOMIC_SPECIES
   La  138.90000  La.pbe-n-bpaw.UPF
   Nd  144.24200  Nd.pbe-spdn-kjpaw_psl.1.0.0.UPF
    P   30.97300  P.pbe-n-kjpaw_psl.0.1.upf
    O   15.99900  O.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS crystal
La       0.281737020   0.157308706   0.099222141
La       0.715643760   0.841249293   0.898731707
La       0.216575400   0.657464525   0.402514243
Nd       0.786299527   0.347968556   0.588798849
P        0.302646672   0.162725975   0.613872315
P        0.697572920   0.841739157   0.388834138
P        0.195831006   0.659856541   0.887759817
P        0.803721601   0.335766618   0.110215573
O        0.249080107   0.006672623   0.442630078
O        0.748867101   1.000607756   0.557041760
O        0.249917761   0.505616096   0.057997955
O        0.752484039   0.487405891   0.936528651
O        0.386849598   0.329517978   0.505043942
O        0.622433189   0.673276001   0.503848258
O        0.118112093   0.829807619  -0.000495144
O        0.881326439   0.161996265   1.005516950
O        0.464708441   0.100281509   0.809869696
O        0.529100959   0.895393637   0.194460182
O        0.027996847   0.602193060   0.693409418
O        0.971691910   0.396483948   0.304262889
O        0.123156355   0.216731187   0.706890595
O        0.874274523   0.789269617   0.291394407
O        0.373203047   0.708611072   0.790747322
O        0.626769684   0.292056337   0.210904266
K_POINTS automatic
  8 8 8  0 0 0


Thanks and Regards,

Yogesh Kumar
Scientific Officer
BARC, Mumbai
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