[Wien] case.outputjoint format
AJAY SINGH VERMA
ajay_phy at hotmail.com
Mon Nov 19 12:24:27 CET 2012
no sir these are semiconductors
and yes you are right but how can plasma frequencies be derived for these one of the paper Phys. Status Solidi B 248, No. 3 (2011) derived them...also please guide to do optical calculations for tetragonal compounds.
also sir one more problem that for the 0eV the Im epsilon has a non zero value..(its bandgap 1.29) as below..would you suggest why it is so ????
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
0.013610 0.725736E+01 0.738507E-01 0.736507E+01 0.775948E-01
0.040820 0.725794E+01 0.749616E-01 0.736572E+01 0.788273E-01
0.068030 0.725912E+01 0.761013E-01 0.736702E+01 0.800945E-01
0.095240 0.726088E+01 0.772711E-01 0.736898E+01 0.813978E-01
0.122450 0.726324E+01 0.784720E-01 0.737158E+01 0.827388E-01
0.149660 0.726618E+01 0.797055E-01 0.737484E+01 0.841192E-01
0.176870 0.726972E+01 0.809729E-01 0.737877E+01 0.855409E-01
0.204090 0.727387E+01 0.822760E-01 0.738335E+01 0.870063E-01
0.231300 0.727861E+01 0.836155E-01 0.738861E+01 0.885165E-01
0.258510 0.728396E+01 0.849935E-01 0.739455E+01 0.900742E-01
0.285720 0.728992E+01 0.864117E-01 0.740116E+01 0.916819E-01
0.312930 0.729650E+01 0.878720E-01 0.740847E+01 0.933421E-01
0.340140 0.730371E+01 0.893763E-01 0.741648E+01 0.950575E-01
0.367350 0.731155E+01 0.909267E-01 0.742519E+01 0.968312E-01
0.394570 0.732003E+01 0.925262E-01 0.743463E+01 0.986671E-01
0.421780 0.732916E+01 0.941759E-01 0.744479E+01 0.100567E+00
0.448990 0.733894E+01 0.958791E-01 0.745570E+01 0.102536E+00
0.476200 0.734940E+01 0.976386E-01 0.746737E+01 0.104578E+00
0.503410 0.736053E+01 0.994575E-01 0.747981E+01 0.106698E+00
0.530620 0.737236E+01 0.101339E+00 0.749304E+01 0.108900E+00
0.557830 0.738489E+01 0.103287E+00 0.750708E+01 0.111190E+00
0.585040 0.739814E+01 0.105305E+00 0.752194E+01 0.113574E+00
0.612260 0.741213E+01 0.107398E+00 0.753766E+01 0.116059E+00
0.639470 0.742687E+01 0.109569E+00 0.755425E+01 0.118651E+00
0.666680 0.744238E+01 0.111825E+00 0.757173E+01 0.121359E+00
0.693890 0.745868E+01 0.114170E+00 0.759014E+01 0.124192E+00
0.721100 0.747579E+01 0.116612E+00 0.760950E+01 0.127161E+00
0.748310 0.749374E+01 0.119157E+00 0.762985E+01 0.130278E+00
0.775520 0.751254E+01 0.121813E+00 0.765123E+01 0.133554E+00
0.802740 0.753224E+01 0.124590E+00 0.767368E+01 0.137008E+00
0.829950 0.755284E+01 0.127496E+00 0.769723E+01 0.140654E+00
0.857160 0.757439E+01 0.130543E+00 0.772193E+01 0.144513E+00
0.884370 0.759693E+01 0.133744E+00 0.774784E+01 0.148609E+00
0.911580 0.762048E+01 0.137114E+00 0.777502E+01 0.152971E+00
0.938790 0.764510E+01 0.140672E+00 0.780354E+01 0.157632E+00
0.966000 0.767082E+01 0.144437E+00 0.783346E+01 0.162633E+00
0.993220 0.769772E+01 0.148436E+00 0.786488E+01 0.168024E+00
1.020430 0.772582E+01 0.152696E+00 0.789787E+01 0.173864E+00
1.047640 0.775521E+01 0.157255E+00 0.793254E+01 0.180231E+00
1.074850 0.778594E+01 0.162158E+00 0.796901E+01 0.187226E+00
1.102060 0.781810E+01 0.167464E+00 0.800741E+01 0.194975E+00
1.129270 0.785177E+01 0.173246E+00 0.804788E+01 0.203651E+00
1.156480 0.788705E+01 0.179603E+00 0.809055E+01 0.213483E+00
1.183700 0.792404E+01 0.186666E+00 0.813558E+01 0.224786E+00
1.210910 0.796281E+01 0.194603E+00 0.818300E+01 0.237960E+00
1.238120 0.800343E+01 0.203644E+00 0.823278E+01 0.253516E+00
1.265330 0.804589E+01 0.214065E+00 0.828469E+01 0.271996E+00
1.292540 0.809011E+01 0.226157E+00 0.833826E+01 0.293870E+00
1.319750 0.813587E+01 0.240176E+00 0.839290E+01 0.319419E+00
1.346960 0.818291E+01 0.256291E+00 0.844795E+01 0.348708E+00
1.374180 0.823096E+01 0.274579E+00 0.850287E+01 0.381627E+00
1.401390 0.827971E+01 0.295016E+00 0.855711E+01 0.417907E+00
1.428600 0.832898E+01 0.317542E+00 0.861032E+01 0.457239E+00
1.455810 0.837857E+01 0.342057E+00 0.866223E+01 0.499269E+00
1.483020 0.842835E+01 0.368440E+00 0.871266E+01 0.543630E+00
1.510230 0.847822E+01 0.396564E+00 0.876151E+01 0.589963E+00
1.537440 0.852812E+01 0.426300E+00 0.880872E+01 0.637925E+00
1.564660 0.857803E+01 0.457535E+00 0.885435E+01 0.687213E+00
1.591870 0.862790E+01 0.490125E+00 0.889840E+01 0.737494E+00
1.619080 0.867776E+01 0.523971E+00 0.894099E+01 0.788515E+00
1.646290 0.872764E+01 0.558969E+00 0.898224E+01 0.840030E+00
1.673500 0.877758E+01 0.595027E+00 0.902232E+01 0.891823E+00
1.700710 0.882765E+01 0.632061E+00 0.906138E+01 0.943699E+00
1.727920 0.887791E+01 0.669996E+00 0.909963E+01 0.995491E+00
1.755130 0.892845E+01 0.708769E+00 0.913727E+01 0.104706E+01
1.782350 0.897938E+01 0.748342E+00 0.917455E+01 0.109829E+01
1.809560 0.903077E+01 0.788642E+00 0.921167E+01 0.114907E+01
1.836770 0.908276E+01 0.829648E+00 0.924889E+01 0.119932E+01
1.863980 0.913547E+01 0.871337E+00 0.928649E+01 0.124899E+01
1.891190 0.918905E+01 0.913696E+00 0.932475E+01 0.129805E+01
1.918400 0.924365E+01 0.956722E+00 0.936397E+01 0.134648E+01
1.945610 0.929944E+01 0.100043E+01 0.940445E+01 0.139430E+01
1.972830 0.935663E+01 0.104485E+01 0.944656E+01 0.144155E+01
2.000040 0.941536E+01 0.109000E+01 0.949062E+01 0.148826E+01
2.027250 0.947588E+01 0.113593E+01 0.953702E+01 0.153453E+01
2.054460 0.953844E+01 0.118274E+01 0.958618E+01 0.158048E+01
2.081670 0.960329E+01 0.123050E+01 0.963855E+01 0.162628E+01
2.108880 0.967074E+01 0.127934E+01 0.969462E+01 0.167211E+01
2.136090 0.974112E+01 0.132942E+01 0.975493E+01 0.171823E+01
2.163310 0.981483E+01 0.138095E+01 0.982010E+01 0.176500E+01
2.190520 0.989222E+01 0.143412E+01 0.989075E+01 0.181277E+01
2.217730 0.997380E+01 0.148928E+01 0.996766E+01 0.186209E+01
2.244940 0.100601E+02 0.154679E+01 0.100517E+02 0.191361E+01
2.272150 0.101518E+02 0.160718E+01 0.101437E+02 0.196820E+01
2.299360 0.102495E+02 0.167108E+01 0.102449E+02 0.202697E+01
2.326570 0.103540E+02 0.173935E+01 0.103565E+02 0.209144E+01
2.353790 0.104663E+02 0.181315E+01 0.104799E+02 0.216365E+01
2.381000 0.105874E+02 0.189398E+01 0.106164E+02 0.224636E+01
2.408210 0.107182E+02 0.198399E+01 0.107674E+02 0.234348E+01
2.435420 0.108598E+02 0.208616E+01 0.109340E+02 0.246053E+01
2.462630 0.110127E+02 0.220463E+01 0.111159E+02 0.260530E+01
2.489840 0.111764E+02 0.234517E+01 0.113097E+02 0.278839E+01
2.517050 0.113477E+02 0.251518E+01 0.115059E+02 0.302266E+01
2.544270 0.115188E+02 0.272255E+01 0.116840E+02 0.331905E+01
2.571480 0.116757E+02 0.297143E+01 0.118119E+02 0.367504E+01
2.598690 0.118013E+02 0.325695E+01 0.118596E+02 0.406383E+01
2.625900 0.118839E+02 0.356406E+01 0.118214E+02 0.444145E+01
2.653110 0.119227E+02 0.387397E+01 0.117201E+02 0.477139E+01
2.680320 0.119282E+02 0.417238E+01 0.115929E+02 0.503955E+01
2.707530 0.119161E+02 0.445673E+01 0.114741E+02 0.525559E+01
2.734750 0.118954E+02 0.473710E+01 0.113818E+02 0.544505E+01
2.761960 0.118608E+02 0.502379E+01 0.113139E+02 0.563270E+01
2.789170 0.118000E+02 0.531514E+01 0.112577E+02 0.583161E+01
2.816380 0.117083E+02 0.559900E+01 0.112014E+02 0.604415E+01
2.843590 0.115915E+02 0.586413E+01 0.111375E+02 0.626788E+01
2.870800 0.114598E+02 0.610679E+01 0.110621E+02 0.649958E+01
> Date: Mon, 19 Nov 2012 12:09:29 +0100
> From: pblaha at theochem.tuwien.ac.at
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: Re: [Wien] case.outputjoint format
>
> Do you have a metal ??
>
> The plasma frequency which can be obtained from joint (option 6) needs the intraband transitions
> and they are present only in a metal !
>
> Am 19.11.2012 11:58, schrieb AJAY SINGH VERMA:
> > 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
> >
> >
> > _______________________________________________
> > 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/
> --------------------------------------------------------------------------
> _______________________________________________
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