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Dear Amy,<BR>
<BR>
For crystals having cubic symmetry one only needs to calculate the<BR>
optical properties along one direction. So, I see no reason to <BR>
have two components in case.inop file. If you do so, you should have<BR>
2 plasma frequencies in the case.inkram file. This is the reason the program<BR>
crashes.<BR>
<BR>
Best regards,<BR>
Jailton<BR>
<BR>> Date: Fri, 12 Sep 2008 15:03:54 -0400<BR>> From: alazicki@ciw.edu<BR>> To: wien@zeus.theochem.tuwien.ac.at<BR>> Subject: [Wien] How to specify intraband contributions in case.injoint, case.inkram<BR>> <BR>> Dear Wien users<BR>> <BR>> I am attempting to calculate intraband contributions to optical <BR>> properties of bcc sodium metal (using the OPTIC/JOINT/KRAM programs for <BR>> the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran into a <BR>> problem. Everything runs fine when I calculate the interband <BR>> contributions (SWITCH 4 in line 4 of case.injoint) but when I use SWITCH <BR>> 6 for intraband contributions the KRAM program crashes immediately. I <BR>> have searched the archives, read the userguide and FAQs, found at least <BR>> one person with what appears to be the identical problem <BR>> (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html) <BR>> which was unresolved in the list. I am sure it must be something simple <BR>> I am missing but I'm a bit of a beginner and can’t see what.<BR>> <BR>> <BR>> The process I followed is as follows:<BR>> <BR>> 1) executed run_lapw<BR>> <BR>> 2) set 200000 kpts (4720 irreducible)<BR>> <BR>> 3) edited case.in2 to read:<BR>> <BR>> FERMI (TOT,FOR,QTL,EFG,FERMI)<BR>> -9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<BR>> TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<BR>> 0 0 4 0 4 4 6 0 6 4<BR>> 12.00 GMAX<BR>> NOFILE FILE/NOFILE write recprlist<BR>> <BR>> 4) executed run_lapw -s lapw1 -e lcore<BR>> <BR>> 5) edited case.inop to read:<BR>> <BR>> 200000 1 number of k-points, first k-point<BR>> -9.0 3.0 Emin, Emax for matrix elements<BR>> 2 number of choices (columns in *outmat) - 0: MME into case.mme<BR>> 1 Re xx<BR>> 3 Re zz<BR>> OFF ON/OFF writes MME to unit 4<BR>> <BR>> [Emin, Emax from case.in1]<BR>> <BR>> 6) executed x optic<BR>> <BR>> 7) edited case.injoint to read:<BR>> <BR>> <BR>> 1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX<BR>> 0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd<BR>> eV : output units eV / ryd / cm-1<BR>> 6 : SWITCH<BR>> 2 : NUMBER OF COLUMNS<BR>> 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 -<BR>> ONLY)<BR>> <BR>> [upper band index from bottom of case.output2]<BR>> <BR>> 8) executed x joint<BR>> <BR>> 9) edited case.inkram to read:<BR>> <BR>> 0.1 Gamma: broadening of interband spectrum<BR>> 0.0 energy shift (scissors operator)<BR>> 1 add intraband contributions? yes/no: 1/0<BR>> 5.8146 plasma frequencies (from joint, opt 6)<BR>> 0.20 Gammas for Drude terms<BR>> <BR>> [plasma frequency from case.outputjoint]<BR>> <BR>> 10) executed x kram, it immediately crashes with this error:<BR>> <BR>> forrtl: severe (64): input conversion error, unit 10, file <BR>> /home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint<BR>> Image PC Routine Line Source<BR>> kram 0000000000449FBF Unknown Unknown Unknown<BR>> kram 000000000044849E Unknown Unknown Unknown<BR>> kram 000000000042D0FC Unknown Unknown Unknown<BR>> kram 0000000000408C12 Unknown Unknown Unknown<BR>> kram 0000000000408873 Unknown Unknown Unknown<BR>> kram 0000000000417457 Unknown Unknown Unknown<BR>> kram 0000000000402BDD MAIN__ 82 kram.f<BR>> kram 00000000004026AA Unknown Unknown Unknown<BR>> libc.so.6 000000359151C4BB Unknown Unknown Unknown<BR>> kram 00000000004025EA Unknown Unknown Unknown<BR>> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<BR>> error: command /home/alazicki/WIEN2k/kram kram.def failed<BR>> <BR>> <BR>> The output files from optic and joint appear fine except case.intra is <BR>> empty (?).<BR>> <BR>> <BR>> Other problems:<BR>> <BR>> The case.sumrules file is always empty for me (when using switch 4 in <BR>> case.injoint and successfully running KRAM). Under what conditions <BR>> should we get something written there?<BR>> <BR>> Is it just me or does it take about 5 minutes to perform a search of the <BR>> archives? It would be nice if we could get a better search engine somehow.<BR>> <BR>> Thank you very much for any advice!<BR>> <BR><BR><br /><hr />Receba GRÁTIS as mensagens do Messenger no seu celular quando você estiver offline. Conheça o MSN Mobile! <a href='http://mobile.live.com/signup/signup2.aspx?lc=pt-br' target='_new'>Crie já o seu!</a></body>
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