[QE-users] question about epsilon.x

[Sabrine Ayari]

Dear , Paolo , Qe user

with your help i was able to run the epsilon.x input to calculate the 
dielectric function for bulk Ptse2 , which is a semi_metals

now after having the results i have another problem , the value of the 
reel and imagenuarry part of the dielectric constant are very large ,

which give me PLEASE  a clue on which part of my input file cause this,?,,


&CONTROL
   calculation = 'scf'
   outdir = './out/'
   prefix = 'ptsebulk'
   pseudo_dir = './pseudopts/'
   verbosity = 'high'
   tprnfor=.true.
   tstress=.true.
/
&SYSTEM
   ibrav = 4
   a=3.78111e+00
   c=5.18997e+00
   nat = 3
   ntyp = 2
   ecutwfc =   5.0000000000d+01
   input_dft='pbe'
   occupations = 'smearing'
   smearing = 'fd'
   degauss =   0.005d0
   nbnd=100

/
&ELECTRONS
   conv_thr =   1.0000000000e-7
   mixing_beta =   7.0000000000d-01
/

ATOMIC_SPECIES
Pt     195.084 Pt.pbe-mt_fhi.UPF
Se     78.96 Se.pbe-mt_fhi.UPF
ATOMIC_POSITIONS {crystal}
Pt      0.0000000000   0.0000000000   0.0000000000
Se      0.3333333333   0.6666666667   0.7478150000
Se      0.6666666667   0.3333333333   0.2521850000
K_POINTS {crystal_b}
1

0.0000000000 0.0000000000 0.0000000000 20
0.5000000000 0.0000000000 0.0000000000 20
0.3333333333 0.3333333333 0.0000000000 20
0.0000000000 0.0000000000 0.0000000000 20


&inputpp
   outdir = './out/'
  prefix = 'ptsebulk'
   calculation='eps'
/
&energy_grid
   smeartype='gauss'
  ! intersmear=0.8d0
   intrasmear=0.1d0
   wmax=10.0d0
   wmin=0.0d0
   nw=600
   shift=0.0d0
/

here is some value of the data.

  energy grid [eV]     epsi_x  epsi_y  epsi_z
#
     0.001000000 4863.797666925 5286.205363838 1322.818464071
     0.017692821  449.398835888  356.918584706  246.390246810
     0.034385643  275.017250883  198.209446183  187.331292637
     0.051078464  201.598181399  138.881633991  150.166558549
     0.067771285  159.890201653  107.283426209  125.977992812
     0.084464107  132.465271460   87.431904821  109.410374624
     0.101156928  111.749984160   73.344380072   96.551211609
     0.117849750   95.272475007   62.698049516   86.443465864
     0.134542571   82.419156284   54.533402844   78.938023458
     0.151235392   72.176012238   48.090792855   72.573874998
     0.167928214   63.215010376   42.673562780   65.356350576
     0.184621035   55.002876156   37.941842499   56.962984818
     0.201313856   47.847082276   33.889791059   48.749142104
     0.218006678   42.006806229   30.528657946   41.875289337
     0.234699499   37.308473385   27.746827141   36.513596607
     0.251392321   33.419447704   25.393947605   32.356081856
     0.268085142   30.185885499   23.389104302   29.227933440


Best Regards.

thanks alot



Le 03/05/2022 à 15:43, Paolo Giannozzi a écrit :
> Once again: add a character (whatever character) after the final "/". 
> There isn't one, not even a newline character.
>
>
> On 5/3/22 15:14, Sabrine Ayari wrote:
>> Dears
>>
>> please find attached the input band out put file
>>
>> scf
>>
>> nscf
>>
>> epsilon
>>
>> Le 03/05/2022 à 12:58, Paolo Giannozzi a écrit :
>>> Verify that there is something at the end of the namelist: a space, 
>>> a newline, whatever. With some compilers you get an error if the 
>>> last character of the namelist is also the last character of the file
>>>
>>> Paolo
>>>
>>> On 5/3/22 12:50, Sabrine Ayari wrote:
>>>> Dear QE users
>>>>
>>>>
>>>> Dear
>>>> i am new in DFT calculation ( i use quantum espresso) ,
>>>> now i am using epsilon.x input to find optical properties.
>>>> i have write the following input :
>>>> &inputpp
>>>> outdir = './out/'
>>>> prefix = 'aiida'
>>>> calculation = 'eps'
>>>> /
>>>> &ENERGY_GRID
>>>> smeartype = 'gauss'
>>>> intersmear =0.1
>>>> intrasmear = 0.0
>>>> wmax = 10.0
>>>> wmin = 0.0
>>>> nw = 500
>>>> shift = 0.0
>>>> /
>>>> but i have the following error :
>>>> task # 0
>>>> from epsilon : error # 5010
>>>> reading namelist ENERGY_GRID
>>>> can you please help me to solve/undrestand the origin of the error ??
>>>> Best regards
>>>> Thanks
>>>>
>>>>
>>>>
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>
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