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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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
