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<br>Sir, i put the 6 switch and got outputjoint file but it gives no plasma frequency as below<br>--------------------------------------------------<br> S T R U C T U R A L I N F O R M A T I O N<br> --------------------------------------------------<br><br><br> SUBSTANCE = cubs2 <br><br> LATTICE = B <br> LATTICE PARAMETERS ARE = 9.3473450 9.3473450 17.2152230 90.00 90.00 90.00<br> NUMBER OF ATOMS IN UNITCELL = 3<br> MODE OF CALCULATION IS = RELA<br><br> LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82<br> EMIN, DE, EMAX : 0.00000 0.00100 3.00000<br><br><br> CPU - TIME needed: 0.0<br><br><br><br> Lifetime broadening: <br><br> gamma_xx gamma_zz [eV]<br><br> 0.1000 0.1000<br><br> Energy [eV] charge_xx charge_zz<br><br> -0.13606 0.95625040E-02 0.70107607E-02<br> -0.12245 0.69710653E-02 0.51108445E-02<br> -0.10885 0.48960019E-02 0.35895094E-02<br> -0.09524 0.32799387E-02 0.24046908E-02<br> -0.08163 0.20655007E-02 0.15143242E-02<br> -0.06803 0.11953129E-02 0.87634498E-03<br> -0.05442 0.61200014E-03 0.44868860E-03<br> -0.04082 0.25818754E-03 0.18929049E-03<br> -0.02721 0.76499995E-04 0.56086058E-04<br> -0.01361 0.95624936E-05 0.70107531E-05<br> 0.00000 -0.62587372E-24 -0.45886003E-24<br> 0.01361 0.00000000E+00 0.00000000E+00<br> 0.02721 0.00000000E+00 0.00000000E+00<br> 0.04082 0.00000000E+00 0.00000000E+00<br> 0.05442 0.00000000E+00 0.00000000E+00<br> 0.06803 0.00000000E+00 0.00000000E+00<br> 0.08163 0.00000000E+00 0.00000000E+00<br> 0.09524 0.00000000E+00 0.00000000E+00<br> 0.10885 0.00000000E+00 0.00000000E+00<br> 0.12245 0.00000000E+00 0.00000000E+00<br> 0.13606 0.00000000E+00 0.00000000E+00<br><br><font style="" color="#000000"><br></font><font style="" color="#000000"> <font style="" color="#ff0000"> Plasma frequencies: </font></font><font style="" color="#ff0000"><br></font><font style="" color="#ff0000"><br></font><font style="" color="#ff0000"> w_p_xx w_p_zz [eV]</font><font style="" color="#ff0000"><br></font><font style="" color="#ff0000"><br></font><font style="" color="#ff0000"> NaN NaN</font><br># Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx<br>Re(eps)zz<br> <br> 0.013606 -0.558795E-20 -0.409681E-20 0.100000E+01 0.100000E+01<br> 0.027211 -0.264951E-20 -0.194249E-20 0.100000E+01 0.100000E+01<br> 0.040817 -0.162620E-20 -0.119225E-20 0.100000E+01 0.100000E+01<br> 0.054423 -0.109772E-20 -0.804795E-21 0.100000E+01 0.100000E+01<br> 0.068028 -0.778156E-21 -0.570506E-21 0.100000E+01 0.100000E+01<br> <br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">Date: Fri, 9 Nov 2012 04:35:07 -0700<br>From: gsabo@crimson.ua.edu<br>To: wien@zeus.theochem.tuwien.ac.at<br>Subject: Re: [Wien] case.outputjoint format<br><br>
<div class="ecxmoz-cite-prefix">The UG says that the "switch" needs to
be 6 (intraband contributions) or 7 (including contributions from
different bands) in case.injoint to get plasma frequency in
case.outputjoint. Probably, your switch is set to 4 (dielectric
tensor).<br>
<br>
On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote:<br>
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You are right sir but how to interpret the below
file(case.outputjoint) i dont kw how to find plasma frequency
from that as it contain dielectric constant vs energy only<br>
<br>
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<hr id="ecxstopSpelling">Date: Thu, 8 Nov 2012 23:45:48 -0700<br>
From: <a class="ecxmoz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><br>
To: <a class="ecxmoz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] case.outputjoint format<br>
<br>
<div class="ecxmoz-cite-prefix">I think you mean
case.injoint. See section 8.17.3 of the UG (<a class="ecxmoz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a>).
The calculated plasma frequencies will be in
case.outputjoint.<br>
<br>
On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:<br>
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<div dir="ltr"> Dear users,<br>
can anybody tell me what is the format of case.outputjoint<br>
I want to calculate plasma frequency...<br>
thanks<br>
ajay<br>
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<br>
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