[Wien] optical problem

Jailton Almeida jailton_almeida at hotmail.com
Mon Nov 19 22:56:04 CET 2012





Dear Ajay,
I think you can use the w2web without any problem.Just set gamma to zero in case.inkram and you will seethe imaginary part of epsilon starting from zero.
Best regards,Jailton

From: ajay_phy at hotmail.com
To: wien at zeus.theochem.tuwien.ac.at
Date: Mon, 19 Nov 2012 11:09:55 +0530
Subject: [Wien] optical problem






Dear Blaha sir and users,
Am confused a lot in calculating the 
optical property of tetragonal structure, sir i started it by matching 
the results (same calculations) as done in Phys.Status Solidi B 248, No.
 3 (2011) 
 i need to clarify some points
(1) using the w2web for optical case is right..i am just using a non-mag., non so coupling case
or i have to follow the user guide steps
(2)
 i had attached the case.epsilon file. plz have a look as for the 0eV 
the Im epsilon has a non zero value..(its bandgap 1.29) as below
# 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
   2.898010  0.113211E+02  0.632908E+01  0.109732E+02  0.673656E+01
   2.925220  0.111798E+02  0.653502E+01  0.108699E+02  0.697674E+01
   2.952440  0.110375E+02  0.672836E+01  0.107511E+02  0.721853E+01
   2.979650  0.108947E+02  0.691172E+01  0.106163E+02  0.746030E+01
   3.006860  0.107511E+02  0.708711E+01  0.104649E+02  0.770081E+01
   3.034070  0.106065E+02  0.725589E+01  0.102961E+02  0.793880E+01
   3.061280  0.104606E+02  0.741912E+01  0.101095E+02  0.817307E+01
   3.088490  0.103130E+02  0.757775E+01  0.990403E+01  0.840253E+01
   3.115700  0.101635E+02  0.773289E+01  0.967885E+01  0.862621E+01
   3.142920  0.100111E+02  0.788606E+01  0.943221E+01  0.884344E+01
   3.170130  0.985438E+01  0.803905E+01  0.916144E+01  0.905336E+01
   3.197340  0.968977E+01  0.819396E+01  0.886127E+01  0.925482E+01
   3.224550  0.951042E+01  0.835134E+01  0.852279E+01  0.944370E+01
   3.251760  0.930644E+01  0.850635E+01  0.813391E+01  0.960784E+01
   3.278970  0.907005E+01  0.864454E+01  0.768651E+01  0.972112E+01
   3.306180  0.880477E+01  0.874446E+01  0.719035E+01  0.974574E+01
   3.333400  0.852950E+01  0.878800E+01  0.668320E+01  0.964789E+01
   3.360610  0.827390E+01  0.877177E+01  0.622588E+01  0.942247E+01
   3.387820  0.806367E+01  0.871175E+01  0.587015E+01  0.910544E+01
   3.415030  0.790887E+01  0.863257E+01  0.563190E+01  0.874847E+01
   3.442240  0.780793E+01  0.855474E+01  0.550403E+01  0.838886E+01
   3.469450  0.775547E+01  0.849452E+01  0.547832E+01  0.805342E+01
   3.496660  0.774217E+01  0.846608E+01  0.554241E+01  0.777091E+01
   3.523880  0.775503E+01  0.847907E+01  0.567102E+01  0.756594E+01
   3.551090  0.778089E+01  0.853846E+01  0.583142E+01  0.744943E+01
   3.578300  0.780708E+01  0.864746E+01  0.599300E+01  0.741878E+01
   3.605510  0.781918E+01  0.880798E+01  0.613114E+01  0.746278E+01
   3.632720  0.779987E+01  0.901851E+01  0.622846E+01  0.756557E+01
   3.659930  0.772990E+01  0.927160E+01  0.627383E+01  0.771066E+01
   3.687140  0.758936E+01  0.955143E+01  0.625801E+01  0.788224E+01
   3.714360  0.736268E+01  0.982873E+01  0.617118E+01  0.805946E+01
   3.741570  0.705393E+01  0.100621E+02  0.601165E+01  0.821063E+01
   3.768780  0.669456E+01  0.102205E+02  0.579803E+01  0.830148E+01
   3.795990  0.632421E+01  0.103016E+02  0.556923E+01  0.831345E+01
   3.823200  0.596724E+01  0.103236E+02  0.536718E+01  0.825616E+01
   3.850410  0.562770E+01  0.103068E+02  0.521520E+01  0.816007E+01
   3.877620  0.529722E+01  0.102594E+02  0.511282E+01  0.805541E+01
   3.904840  0.496895E+01  0.101736E+02  0.504769E+01  0.795977E+01 		 	   		  

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