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Dear all, I would ask if it is currently possible to compute the EELS spectra with tddft on the top of DFT+U or hybrid functionals ground state calculations.

Thanks in advance,

Andrea

EELS DFT+u or HSE by andreapedrielliandreapedrielli, 17 Jan 2020 13:52

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==> This is list of price :

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Paypal Veritified with balance $2000 = $200

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Dear all
After doing a ground state calculation, I want to calculate optical properties of a "hexagonal" structure (epsilon-xx and epsilon-zz), in a in a BSE calculation with this input.xml in the nitrogen13-version:
<input>
<title>Title</title>
<structure speciespath="/opt/exciting/nitrogen13/species">
<crystal scale="5.46575479116">
<basevect> 1.0000000000 -0.5773502700 0.0000000000</basevect>
<basevect> 0.0000000000 1.1547005400 0.0000000000</basevect>
<basevect> 0.0000000000 0.0000000000 13.8295757700</basevect>
</crystal>
<species rmt="2.14" speciesfile="Sc.xml">
<atom coord=" 0.33333330 0.66666660 0.03109060"/>
<atom coord=" 0.66666660 0.33333330 0.96890930"/>
<atom coord=" 0.66666660 0.33333330 0.53109060"/>
<atom coord=" 0.33333330 0.66666660 0.46890930"/>
</species>
<species rmt="1.94" speciesfile="C.xml">
<atom coord=" 0.00000000 0.00000000 0.00000000"/>
<atom coord=" 0.00000000 0.00000000 0.50000000"/>
</species>
<species rmt="2.04" speciesfile="F.xml">
<atom coord=" 0.33333330 0.66666660 0.55878280"/>
<atom coord=" 0.66666660 0.33333330 0.44121710"/>
<atom coord=" 0.66666660 0.33333330 0.05878280"/>
<atom coord=" 0.33333330 0.66666660 0.94121710"/>
</species>
</structure>
<groundstate do="skip" ngridk="12 12 1" rgkmax="5.0" nempty="30" xctype="GGA_PBE"/>
<xs
xstype="BSE"
ngridk="9 9 1"
vkloff="0.05 0.15 0.25"
ngridq="9 9 1"
nempty="100"
lmaxapwwf="3"
gqmax="1.5"
broad="0.007"
tevout="true" nosym="true">

<energywindow
intv="0.0 1.5"
points="3000" />

<screening
screentype="full"
nempty="120" />

<BSE
bsetype="singlet"
nstlbse="23 40 1 18"/>

<qpointset>
<qpoint>0.0 0.0 0.0</qpoint>
</qpointset>

</xs>
</input>
With this input.xml, comparing “BSE-singlet” and “RPA” for epsilonzz is irrational. There is a high intensity peak at the “BSE-singlet” that is not in the "RPA" and prior to that there are no significant peak levels. While this is not the case with “BSE-triplet” and "RPA". Where is the origin of this problem?!
Please help me about my question.
Thank you so much
Raziehfeili

Excited States from BSE by raziehfeiliraziehfeili, 13 Jan 2020 10:09

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