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yes sir for injoint file i changed the 2nd line <br>0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<br>to<br>0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<br><br><br><div><div id="ecxSkyDrivePlaceholder"></div>> Date: Mon, 19 Nov 2012 10:59:44 +0100<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] case.outputjoint format<br>> <br>> Did you change anything else in some input files (inop, injoint) except the number of<br>> columns (xx,zz,..) and the Mode (4 or 6) ?<br>> <br>> I'm not sure, but it looks strange:<br>> <br>> > LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82<br>> <br>> Leave the default band- and k-point indices EXACTLY as they are in the default files.<br>> Do NOT set anything in these numbers unless you "know what you are doing".<br>> <br>> <br>> <br>> Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA:<br>> ><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>> ><br>> > Plasma frequencies:<br>> ><br>> > w_p_xx w_p_zz [eV]<br>> ><br>> > NaN NaN<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>> > -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>> > 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>> > 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<br>> > 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>> ><br>> > 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>> > -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------<br>> > Date: Thu, 8 Nov 2012 23:45:48 -0700<br>> > From: gsabo@crimson.ua.edu <mailto:gsabo@crimson.ua.edu><br>> > To: wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at><br>> > Subject: Re: [Wien] case.outputjoint format<br>> ><br>> > I think you mean case.injoint. See section 8.17.3 of the UG (http://www.wien2k.at/reg_user/textbooks/usersguide.pdf). The calculated plasma frequencies will be in<br>> > case.outputjoint.<br>> ><br>> > On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote:<br>> ><br>> > 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>> ><br>> ><br>> ><br>> > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at><br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at><br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> ><br>> ><br>> > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> <br>> -- <br>> <br>> P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>> Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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