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<br>sir eignvalues for the below case in scf1 (1) cubs2 is 81 (2) zncdte2 is 176<br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">From: ajay_phy@hotmail.com<br>To: wien@zeus.theochem.tuwien.ac.at<br>Date: Mon, 19 Nov 2012 16:28:14 +0530<br>Subject: Re: [Wien] case.outputjoint format<br><br>
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sir further i tried it for 2 more compounds zncdte2 and cubs2 , with only setting 6 th mode and left other things untouched, but still i am not getting plasma frequency<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 88 LAST OCCUPIED BAND-INDEX : 87<br> EMIN, DE, EMAX : 0.00000 0.00100 1.00000<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 0.69041205E-02 0.55359939E-02<br> -0.12245 0.50331039E-02 0.40357396E-02<br> -0.10885 0.35349098E-02 0.28344290E-02<br> -0.09524 0.23681135E-02 0.18988460E-02<br> -0.08163 0.14912902E-02 0.11957748E-02<br> -0.06803 0.86301519E-03 0.69199934E-03<br> -0.05442 0.44186381E-03 0.35430369E-03<br> -0.04082 0.18641132E-03 0.14947189E-03<br> -0.02721 0.55232996E-04 0.44287977E-04<br> -0.01361 0.69041295E-05 0.55360011E-05<br> 0.00000 0.77312444E-24 0.61992142E-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> 0.0000 0.0000<br># Energy [eV] Im(eps)xx Im(eps)zz Re(eps)xx<br>Re(eps)zz<br> <br> 0.013606 0.690264E-20 0.553480E-20 0.100000E+01 0.100000E+01<br> 0.027211 0.327286E-20 0.262431E-20 0.100000E+01 0.100000E+01<br> 0.040817 0.200880E-20 0.161073E-20 0.100000E+01 0.100000E+01<br> 0.054423 0.135598E-20 0.108728E-20 0.100000E+01 0.100000E+01<br> 0.068028 0.961235E-21 0.770756E-21 0.100000E+01 0.100000E+01<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 = zncdte2 <br><br> LATTICE = B <br> LATTICE PARAMETERS ARE = 12.1879820 12.1879820 24.0590770 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 : 1 190 LAST OCCUPIED BAND-INDEX : 189<br> EMIN, DE, EMAX : 0.00000 0.00100 1.00000<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 0.62905205E-01 0.52518932E-01<br> -0.12245 0.45681621E-01 0.37997277E-01<br> -0.10885 0.31937885E-01 0.26447681E-01<br> -0.09524 0.21279808E-01 0.17527552E-01<br> -0.08163 0.13313199E-01 0.10894297E-01<br> -0.06803 0.76438683E-02 0.62053243E-02<br> -0.05442 0.38776254E-02 0.31180416E-02<br> -0.04082 0.16202801E-02 0.12898570E-02<br> -0.02721 0.47764245E-03 0.37817827E-03<br> -0.01361 0.59704202E-04 0.47270491E-04<br> 0.00000 -0.75521918E-24 -0.59794086E-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 -0.283782E-20 -0.224683E-20 0.100000E+01 0.100000E+01<br> 0.027211 -0.134555E-20 -0.106533E-20 0.100000E+01 0.100000E+01<br> 0.040817 -0.825860E-21 -0.653871E-21 0.100000E+01 0.100000E+01<br> 0.054423 -0.557474E-21 -0.441377E-21 0.100000E+01 0.100000E+01<br> 0.068028 -0.395184E-21 -0.312885E-21 0.100000E+01 0.100000E+01<br> 0.081634 -0.289079E-21 -0.228877E-21 0.100000E+01 0.100000E+01 </div>
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