[Wien] case.outputjoint format

AJAY SINGH VERMA ajay_phy at hotmail.com
Mon Nov 19 11:58:14 CET 2012


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
--------------------------------------------------
                                 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   88 LAST OCCUPIED BAND-INDEX  :   87
  EMIN, DE, EMAX              :   0.00000   0.00100   1.00000


  CPU - TIME needed:      0.0



   Lifetime broadening: 

      gamma_xx    gamma_zz    [eV]

       0.1000      0.1000

   Energy  [eV]     charge_xx          charge_zz

     -0.13606     0.69041205E-02     0.55359939E-02
     -0.12245     0.50331039E-02     0.40357396E-02
     -0.10885     0.35349098E-02     0.28344290E-02
     -0.09524     0.23681135E-02     0.18988460E-02
     -0.08163     0.14912902E-02     0.11957748E-02
     -0.06803     0.86301519E-03     0.69199934E-03
     -0.05442     0.44186381E-03     0.35430369E-03
     -0.04082     0.18641132E-03     0.14947189E-03
     -0.02721     0.55232996E-04     0.44287977E-04
     -0.01361     0.69041295E-05     0.55360011E-05
      0.00000     0.77312444E-24     0.61992142E-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]

       0.0000      0.0000
#  Energy  [eV]   Im(eps)xx      Im(eps)zz      Re(eps)xx
Re(eps)zz
 
     0.013606   0.690264E-20   0.553480E-20   0.100000E+01   0.100000E+01
     0.027211   0.327286E-20   0.262431E-20   0.100000E+01   0.100000E+01
     0.040817   0.200880E-20   0.161073E-20   0.100000E+01   0.100000E+01
     0.054423   0.135598E-20   0.108728E-20   0.100000E+01   0.100000E+01
     0.068028   0.961235E-21   0.770756E-21   0.100000E+01   0.100000E+01

  S T R U C T U R A L   I N F O R M A T I O N
                              --------------------------------------------------


   SUBSTANCE                    = zncdte2                                                                         

   LATTICE                      = B   
   LATTICE PARAMETERS ARE       =   12.1879820  12.1879820  24.0590770  90.00  90.00  90.00
   NUMBER OF ATOMS IN UNITCELL  =   3
   MODE OF CALCULATION IS       = RELA

  LOWER AND UPPER BAND-INDEX  :    1  190 LAST OCCUPIED BAND-INDEX  :  189
  EMIN, DE, EMAX              :   0.00000   0.00100   1.00000


  CPU - TIME needed:      0.0



   Lifetime broadening: 

      gamma_xx    gamma_zz    [eV]

       0.1000      0.1000

   Energy  [eV]     charge_xx          charge_zz

     -0.13606     0.62905205E-01     0.52518932E-01
     -0.12245     0.45681621E-01     0.37997277E-01
     -0.10885     0.31937885E-01     0.26447681E-01
     -0.09524     0.21279808E-01     0.17527552E-01
     -0.08163     0.13313199E-01     0.10894297E-01
     -0.06803     0.76438683E-02     0.62053243E-02
     -0.05442     0.38776254E-02     0.31180416E-02
     -0.04082     0.16202801E-02     0.12898570E-02
     -0.02721     0.47764245E-03     0.37817827E-03
     -0.01361     0.59704202E-04     0.47270491E-04
      0.00000    -0.75521918E-24    -0.59794086E-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  -0.283782E-20  -0.224683E-20   0.100000E+01   0.100000E+01
     0.027211  -0.134555E-20  -0.106533E-20   0.100000E+01   0.100000E+01
     0.040817  -0.825860E-21  -0.653871E-21   0.100000E+01   0.100000E+01
     0.054423  -0.557474E-21  -0.441377E-21   0.100000E+01   0.100000E+01
     0.068028  -0.395184E-21  -0.312885E-21   0.100000E+01   0.100000E+01
     0.081634  -0.289079E-21  -0.228877E-21   0.100000E+01   0.100000E+01 		 	   		  
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