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<p>Dear , Paolo , Qe user <br>
</p>
<p>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<br>
</p>
<p>now after having the results i have another problem , the value
of the reel and imagenuarry part of the dielectric constant are
very large , <br>
</p>
<p>which give me PLEASE a clue on which part of my input file cause
this,<font size="1">?,,</font></p>
<p><font size="1"><br>
</font></p>
<p><font size="1">&CONTROL<br>
calculation = 'scf'<br>
outdir = './out/'<br>
prefix = 'ptsebulk'<br>
pseudo_dir = './pseudopts/'<br>
verbosity = 'high'<br>
tprnfor=.true.<br>
tstress=.true.<br>
/<br>
&SYSTEM<br>
ibrav = 4<br>
a=3.78111e+00<br>
c=5.18997e+00<br>
nat = 3<br>
ntyp = 2<br>
ecutwfc = 5.0000000000d+01<br>
input_dft='pbe'<br>
occupations = 'smearing'<br>
smearing = 'fd'<br>
degauss = 0.005d0<br>
nbnd=100<br>
<br>
/<br>
&ELECTRONS<br>
conv_thr = 1.0000000000e-7<br>
mixing_beta = 7.0000000000d-01<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Pt 195.084 Pt.pbe-mt_fhi.UPF<br>
Se 78.96 Se.pbe-mt_fhi.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Pt 0.0000000000 0.0000000000 0.0000000000<br>
Se 0.3333333333 0.6666666667 0.7478150000<br>
Se 0.6666666667 0.3333333333 0.2521850000 <br>
K_POINTS {crystal_b}<br>
1</font></p>
<p><font size="1">0.0000000000 0.0000000000 0.0000000000 20<br>
0.5000000000 0.0000000000 0.0000000000 20<br>
0.3333333333 0.3333333333 0.0000000000 20<br>
0.0000000000 0.0000000000 0.0000000000 20<br>
</font></p>
<p><font size="1"><br>
</font></p>
<p><font size="1">&inputpp<br>
outdir = './out/'<br>
prefix = 'ptsebulk'<br>
calculation='eps'<br>
/<br>
&energy_grid<br>
smeartype='gauss'<br>
! intersmear=0.8d0<br>
intrasmear=0.1d0<br>
wmax=10.0d0<br>
wmin=0.0d0<br>
nw=600<br>
shift=0.0d0<br>
/<br>
</font></p>
<p>here is some value of the data.</p>
<p> energy grid [eV] epsi_x epsi_y epsi_z<br>
#<br>
0.001000000 4863.797666925 5286.205363838 1322.818464071<br>
0.017692821 449.398835888 356.918584706 246.390246810<br>
0.034385643 275.017250883 198.209446183 187.331292637<br>
0.051078464 201.598181399 138.881633991 150.166558549<br>
0.067771285 159.890201653 107.283426209 125.977992812<br>
0.084464107 132.465271460 87.431904821 109.410374624<br>
0.101156928 111.749984160 73.344380072 96.551211609<br>
0.117849750 95.272475007 62.698049516 86.443465864<br>
0.134542571 82.419156284 54.533402844 78.938023458<br>
0.151235392 72.176012238 48.090792855 72.573874998<br>
0.167928214 63.215010376 42.673562780 65.356350576<br>
0.184621035 55.002876156 37.941842499 56.962984818<br>
0.201313856 47.847082276 33.889791059 48.749142104<br>
0.218006678 42.006806229 30.528657946 41.875289337<br>
0.234699499 37.308473385 27.746827141 36.513596607<br>
0.251392321 33.419447704 25.393947605 32.356081856<br>
0.268085142 30.185885499 23.389104302 29.227933440</p>
<p><br>
</p>
<p>Best Regards.</p>
<p>thanks alot<br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 03/05/2022 à 15:43, Paolo Giannozzi
a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:3f2ab234-1861-afaf-73cc-e31f7750726a@uniud.it">Once
again: add a character (whatever character) after the final "/".
There isn't one, not even a newline character.
<br>
<br>
<br>
On 5/3/22 15:14, Sabrine Ayari wrote:
<br>
<blockquote type="cite">Dears
<br>
<br>
please find attached the input band out put file
<br>
<br>
scf
<br>
<br>
nscf
<br>
<br>
epsilon
<br>
<br>
Le 03/05/2022 à 12:58, Paolo Giannozzi a écrit :
<br>
<blockquote type="cite">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
<br>
<br>
Paolo
<br>
<br>
On 5/3/22 12:50, Sabrine Ayari wrote:
<br>
<blockquote type="cite">Dear QE users
<br>
<br>
<br>
Dear
<br>
i am new in DFT calculation ( i use quantum espresso) ,
<br>
now i am using epsilon.x input to find optical properties.
<br>
i have write the following input :
<br>
&inputpp
<br>
outdir = './out/'
<br>
prefix = 'aiida'
<br>
calculation = 'eps'
<br>
/
<br>
&ENERGY_GRID
<br>
smeartype = 'gauss'
<br>
intersmear =0.1
<br>
intrasmear = 0.0
<br>
wmax = 10.0
<br>
wmin = 0.0
<br>
nw = 500
<br>
shift = 0.0
<br>
/
<br>
but i have the following error :
<br>
task # 0
<br>
from epsilon : error # 5010
<br>
reading namelist ENERGY_GRID
<br>
can you please help me to solve/undrestand the origin of
the error ??
<br>
Best regards
<br>
Thanks
<br>
<br>
<br>
<br>
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</blockquote>
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</blockquote>
</blockquote>
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