[Pw_forum] Dielectric constant at RPA level with PHONON

[Vahid Askarpour]

Hi Stefano,

Thank you for taking the time to answer my question. Would you happen to have an input file that works with lrpa=.true. for the calculation of the macroscopic dielectric constant?

Best,

Vahid


On Jun 30, 2017, at 1:54 AM, stefano de gironcoli <degironc at sissa.it<mailto:degironc at sissa.it>> wrote:

because somewhere in phq_readin
   trans = trans .OR. ldisp
lrpa is only valid for the calculation of the macroscopic dielectric
constant, not for the vibrational parts.

stefano

On 30/06/2017 01:06, Vahid Askarpour wrote:
Dear QE Users,

After a self consistent calculation, I used the following input to the ph.x code (qe-6.1) to calculate the dielectric constant at the RPA level using the lrpa tag.

SnSe
&inputph
  tr2_ph   =  1.0d-16
  prefix   = 'SnSe'
  amass(1) = 118.71
  amass(2) = 78.96
  ldisp = .true.
  epsil=.true.
  trans = .false.
  lrpa = .true.
  qplot = .true.
  outdir   = './'
  alpha_mix(1)=0.3
  fildyn   = 'SnSe.dyn'
  fildvscf = 'dvscf'
 /
 48
           0.0000000   0.0000000   0.0000000   0.0138889
           0.0000000   0.0000000   0.1666667   0.0277778
           0.0000000   0.0000000   0.3333333   0.0277778
           0.0000000   0.0000000  -0.5000000   0.0138889
           0.0000000   0.1666667   0.0000000   0.0277778
           0.0000000   0.1666667   0.1666667   0.0555556
           0.0000000   0.1666667   0.3333333   0.0555556
           0.0000000   0.1666667  -0.5000000   0.0277778
           0.0000000   0.3333333   0.0000000   0.0277778
           0.0000000   0.3333333   0.1666667   0.0555556
           0.0000000   0.3333333   0.3333333   0.0555556
           0.0000000   0.3333333  -0.5000000   0.0277778
           0.0000000  -0.5000000   0.0000000   0.0138889
           0.0000000  -0.5000000   0.1666667   0.0277778
           0.0000000  -0.5000000   0.3333333   0.0277778
           0.0000000  -0.5000000  -0.5000000   0.0138889
           0.2500000   0.0000000   0.0000000   0.0277778
           0.2500000   0.0000000   0.1666667   0.0555556
           0.2500000   0.0000000   0.3333333   0.0555556
           0.2500000   0.0000000  -0.5000000   0.0277778
           0.2500000   0.1666667   0.0000000   0.0555556
           0.2500000   0.1666667   0.1666667   0.1111111
           0.2500000   0.1666667   0.3333333   0.1111111
           0.2500000   0.1666667  -0.5000000   0.0555556
           0.2500000   0.3333333   0.0000000   0.0555556
           0.2500000   0.3333333   0.1666667   0.1111111
           0.2500000   0.3333333   0.3333333   0.1111111
           0.2500000   0.3333333  -0.5000000   0.0555556
           0.2500000  -0.5000000   0.0000000   0.0277778
           0.2500000  -0.5000000   0.1666667   0.0555556
           0.2500000  -0.5000000   0.3333333   0.0555556
           0.2500000  -0.5000000  -0.5000000   0.0277778
          -0.5000000   0.0000000   0.0000000   0.0138889
          -0.5000000   0.0000000   0.1666667   0.0277778
          -0.5000000   0.0000000   0.3333333   0.0277778
          -0.5000000   0.0000000  -0.5000000   0.0138889
          -0.5000000   0.1666667   0.0000000   0.0277778
          -0.5000000   0.1666667   0.1666667   0.0555556
          -0.5000000   0.1666667   0.3333333   0.0555556
          -0.5000000   0.1666667  -0.5000000   0.0277778
          -0.5000000   0.3333333   0.0000000   0.0277778
          -0.5000000   0.3333333   0.1666667   0.0555556
          -0.5000000   0.3333333   0.3333333   0.0555556
          -0.5000000   0.3333333  -0.5000000   0.0277778
          -0.5000000  -0.5000000   0.0000000   0.0138889
          -0.5000000  -0.5000000   0.1666667   0.0277778
          -0.5000000  -0.5000000   0.3333333   0.0277778
          -0.5000000  -0.5000000  -0.5000000   0.0138889

I get the following error:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     task #         6      from phq_readin : error #         1
     only dielectric constant with lrpa or lnoloc
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I checked the phq_redin.f90 code and the error arises from the following line:

  IF (trans.AND.(lrpa.OR.lnoloc)) CALL errore('phq_readin', &
                    'only dielectric constant with lrpa or lnoloc',1)

Since I have set trans=.false., why am I getting this error? There must be something wrong with the input but no such error was reported to the Forum.

Any suggestions would be appreciated.

Thank you,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada
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