yes sir for injoint file i changed the 2nd line 0.0000 0.00100 1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd to 0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> Date: Mon, 19 Nov 2012 10:59:44 +0100 > From: pblaha at theochem.tuwien.ac.at > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] case.outputjoint format > > Did you change anything else in some input files (inop, injoint) except the > number of > columns (xx,zz,..) and the Mode (4 or 6) ? > > I'm not sure, but it looks strange: > > > LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82 > > Leave the default band- and k-point indices EXACTLY as they are in the > default files. > Do NOT set anything in these numbers unless you "know what you are doing". > > > > Am 19.11.2012 07:12, schrieb AJAY SINGH VERMA: > > > > Sir, i put the 6 switch and got outputjoint file but it gives no plasma > > frequency as below > > -------------------------------------------------- > > S T R U C T U R A L I N F O R M A T I O > > N > > > > -------------------------------------------------- > > > > > > SUBSTANCE = cubs2 > > > > LATTICE = B > > LATTICE PARAMETERS ARE = 9.3473450 9.3473450 17.2152230 > > 90.00 90.00 90.00 > > NUMBER OF ATOMS IN UNITCELL = 3 > > MODE OF CALCULATION IS = RELA > > > > LOWER AND UPPER BAND-INDEX : 1 83 LAST OCCUPIED BAND-INDEX : 82 > > EMIN, DE, EMAX : 0.00000 0.00100 3.00000 > > > > > > CPU - TIME needed: 0.0 > > > > > > > > Lifetime broadening: > > > > gamma_xx gamma_zz [eV] > > > > 0.1000 0.1000 > > > > Energy [eV] charge_xx charge_zz > > > > -0.13606 0.95625040E-02 0.70107607E-02 > > -0.12245 0.69710653E-02 0.51108445E-02 > > -0.10885 0.48960019E-02 0.35895094E-02 > > -0.09524 0.32799387E-02 0.24046908E-02 > > -0.08163 0.20655007E-02 0.15143242E-02 > > -0.06803 0.11953129E-02 0.87634498E-03 > > -0.05442 0.61200014E-03 0.44868860E-03 > > -0.04082 0.25818754E-03 0.18929049E-03 > > -0.02721 0.76499995E-04 0.56086058E-04 > > -0.01361 0.95624936E-05 0.70107531E-05 > > 0.00000 -0.62587372E-24 -0.45886003E-24 > > 0.01361 0.00000000E+00 0.00000000E+00 > > 0.02721 0.00000000E+00 0.00000000E+00 > > 0.04082 0.00000000E+00 0.00000000E+00 > > 0.05442 0.00000000E+00 0.00000000E+00 > > 0.06803 0.00000000E+00 0.00000000E+00 > > 0.08163 0.00000000E+00 0.00000000E+00 > > 0.09524 0.00000000E+00 0.00000000E+00 > > 0.10885 0.00000000E+00 0.00000000E+00 > > 0.12245 0.00000000E+00 0.00000000E+00 > > 0.13606 0.00000000E+00 0.00000000E+00 > > > > > > Plasma frequencies: > > > > w_p_xx w_p_zz [eV] > > > > NaN NaN > > # Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx > > Re(eps)zz > > > > 0.013606 -0.558795E-20 -0.409681E-20 0.100000E+01 0.100000E+01 > > 0.027211 -0.264951E-20 -0.194249E-20 0.100000E+01 0.100000E+01 > > 0.040817 -0.162620E-20 -0.119225E-20 0.100000E+01 0.100000E+01 > > 0.054423 -0.109772E-20 -0.804795E-21 0.100000E+01 0.100000E+01 > > 0.068028 -0.778156E-21 -0.570506E-21 0.100000E+01 0.100000E+01 > > > > ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- > > Date: Fri, 9 Nov 2012 04:35:07 -0700 > > From: gsabo at crimson.ua.edu > > To: wien at zeus.theochem.tuwien.ac.at > > Subject: Re: [Wien] case.outputjoint format > > > > 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). > > > > On 11/9/2012 3:20 AM, AJAY SINGH VERMA wrote: > > > > 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 > > > > > > ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- > > Date: Thu, 8 Nov 2012 23:45:48 -0700 > > From: gsabo at crimson.ua.edu <mailto:gsabo at crimson.ua.edu> > > To: wien at zeus.theochem.tuwien.ac.at <mailto:wien at > > zeus.theochem.tuwien.ac.at> > > Subject: Re: [Wien] case.outputjoint format > > > > 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 > > case.outputjoint. > > > > On 11/8/2012 11:04 PM, AJAY SINGH VERMA wrote: > > > > Dear users, > > can anybody tell me what is the format of case.outputjoint > > I want to calculate plasma frequency... > > thanks > > ajay > > > > > > > > _______________________________________________ Wien mailing list Wien > > at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at > > zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > _______________________________________________ Wien mailing list Wien at > > zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121119/71deba76/attachment.htm>