Dear Jailton, Thanks VERY much for taking the time to walk me through this! Everything works well now when I change the number of columns to 1 and delete line 5 in case.inop, change the number of columns to 1 in case.injoint, put one plasma frequency in case.inkram and then follow the procedure you suggest for running x joint and x kram. Best, Amy
Jailton Almeida wrote: > ....you must run x joint with option 6 and get the plasma frequency then > you run x joint again with option 4. After that, you run x kram with > the plasma frequency and intraband contribution to get the optical > properties. > > best, > Jailton > > > Date: Fri, 12 Sep 2008 15:34:50 -0400 > > From: alazicki at ciw.edu > > To: wien at zeus.theochem.tuwien.ac.at > > Subject: Re: [Wien] How to specify intraband contributions in > case.injoint, case.inkram > > > > Thanks very much for your help! > > > > I have tried changing the number of columns in case.inop and > > case.injoint to 1: > > > > ___case.inop___ > > 200000 1 number of k-points, first k-point > > -9.0 3.0 Emin, Emax for matrix elements > > 1 number of choices (columns in *outmat) - 0: MME into case.mme > > 1 Re xx > > 3 Re zz > > OFF ON/OFF writes MME to unit 4 > > > > [I have also tried deleting line 5] > > > > ___case.injoint___ > > 1 41 41 : LOWER,UPPER and (optional) UPPER-VAL > > BANDINDEX > > 0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd > > eV : output units eV / ryd / cm-1 > > 6 : SWITCH > > 1 : NUMBER OF COLUMNS > > 0.1 0.1 0.1 : BROADENING (FOR DRUDE MODEL - switch 6,7 - > > ONLY) > > > > [I have also tried leaving the number of columns here equal to 2 on > line 5] > > > > ___case.inkram___ > > 0.1 Gamma: broadening of interband spectrum > > 0.0 energy shift (scissors operator) > > 1 add intraband contributions? yes/no: 1/0 > > 5.8146 plasma frequencies (from joint, opt 6) > > 0.20 Gammas for Drude terms > > > > and I have the same problem when executing x kram. > > > > I have tried 2 columns in case.inop and case.injoint, and listing 2 > > plasma frequencies in case.inkram this way: > > > > ___case.inkram___ > > 0.1 Gamma: broadening of interband spectrum > > 0.0 energy shift (scissors operator) > > 1 add intraband contributions? yes/no: 1/0 > > 5.8146 5.8146 plasma frequencies (from joint, opt 6) > > 0.20 Gammas for Drude terms > > > > and I have the same problem when executing x kram. > > > > Any further advice? > > Best, > > Amy > > > > > > > > > > Jailton Almeida wrote: > > > Dear Amy, > > > > > > For crystals having cubic symmetry one only needs to calculate the > > > optical properties along one direction. So, I see no reason to > > > have two components in case.inop file. If you do so, you should have > > > 2 plasma frequencies in the case.inkram file. This is the reason the > > > program > > > crashes. > > > > > > Best regards, > > > Jailton > > > > > > > Date: Fri, 12 Sep 2008 15:03:54 -0400 > > > > From: alazicki at ciw.edu > > > > To: wien at zeus.theochem.tuwien.ac.at > > > > Subject: [Wien] How to specify intraband contributions in > > > case.injoint, case.inkram > > > > > > > > Dear Wien users > > > > > > > > I am attempting to calculate intraband contributions to optical > > > > properties of bcc sodium metal (using the OPTIC/JOINT/KRAM > programs for > > > > the first time - under WIEN2k_08.2 (Release 21/4/2008)) and ran > into a > > > > problem. Everything runs fine when I calculate the interband > > > > contributions (SWITCH 4 in line 4 of case.injoint) but when I use > > > SWITCH > > > > 6 for intraband contributions the KRAM program crashes > immediately. I > > > > have searched the archives, read the userguide and FAQs, found > at least > > > > one person with what appears to be the identical problem > > > > > > > > (http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-April/009089.html) > > > > which was unresolved in the list. I am sure it must be something > simple > > > > I am missing but I'm a bit of a beginner and can?t see what. > > > > > > > > > > > > The process I followed is as follows: > > > > > > > > 1) executed run_lapw > > > > > > > > 2) set 200000 kpts (4720 irreducible) > > > > > > > > 3) edited case.in2 to read: > > > > > > > > FERMI (TOT,FOR,QTL,EFG,FERMI) > > > > -9.0 9.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 > > > > TETRA 101.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) > > > > 0 0 4 0 4 4 6 0 6 4 > > > > 12.00 GMAX > > > > NOFILE FILE/NOFILE write recprlist > > > > > > > > 4) executed run_lapw -s lapw1 -e lcore > > > > > > > > 5) edited case.inop to read: > > > > > > > > 200000 1 number of k-points, first k-point > > > > -9.0 3.0 Emin, Emax for matrix elements > > > > 2 number of choices (columns in *outmat) - 0: MME into case.mme > > > > 1 Re xx > > > > 3 Re zz > > > > OFF ON/OFF writes MME to unit 4 > > > > > > > > [Emin, Emax from case.in1] > > > > > > > > 6) executed x optic > > > > > > > > 7) edited case.injoint to read: > > > > > > > > > > > > 1 41 41 : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX > > > > 0.0000 0.00100 3.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd > > > > eV : output units eV / ryd / cm-1 > > > > 6 : SWITCH > > > > 2 : NUMBER OF COLUMNS > > > > 0.1 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch 6,7 - > > > > ONLY) > > > > > > > > [upper band index from bottom of case.output2] > > > > > > > > 8) executed x joint > > > > > > > > 9) edited case.inkram to read: > > > > > > > > 0.1 Gamma: broadening of interband spectrum > > > > 0.0 energy shift (scissors operator) > > > > 1 add intraband contributions? yes/no: 1/0 > > > > 5.8146 plasma frequencies (from joint, opt 6) > > > > 0.20 Gammas for Drude terms > > > > > > > > [plasma frequency from case.outputjoint] > > > > > > > > 10) executed x kram, it immediately crashes with this error: > > > > > > > > forrtl: severe (64): input conversion error, unit 10, file > > > > /home/alazicki/Nabcc_0GPa/Nabcc_0GPa.joint > > > > Image PC Routine Line Source > > > > kram 0000000000449FBF Unknown Unknown Unknown > > > > kram 000000000044849E Unknown Unknown Unknown > > > > kram 000000000042D0FC Unknown Unknown Unknown > > > > kram 0000000000408C12 Unknown Unknown Unknown > > > > kram 0000000000408873 Unknown Unknown Unknown > > > > kram 0000000000417457 Unknown Unknown Unknown > > > > kram 0000000000402BDD MAIN__ 82 kram.f > > > > kram 00000000004026AA Unknown Unknown Unknown > > > > libc.so.6 000000359151C4BB Unknown Unknown Unknown > > > > kram 00000000004025EA Unknown Unknown Unknown > > > > 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > > > > error: command /home/alazicki/WIEN2k/kram kram.def failed > > > > > > > > > > > > The output files from optic and joint appear fine except > case.intra is > > > > empty (?). > > > > > > > > > > > > Other problems: > > > > > > > > The case.sumrules file is always empty for me (when using switch > 4 in > > > > case.injoint and successfully running KRAM). Under what conditions > > > > should we get something written there? > > > > > > > > Is it just me or does it take about 5 minutes to perform a > search of > > > the > > > > archives? It would be nice if we could get a better search engine > > > somehow. > > > > > > > > Thank you very much for any advice! > > > > > > > > > > > > > > ------------------------------------------------------------------------ > > > Receba GR?TIS as mensagens do Messenger no seu celular quando voc? > > > estiver offline. Conhe?a o MSN Mobile! Crie j? o seu! > > > <http://mobile.live.com/signup/signup2.aspx?lc=pt-br> > > > > ------------------------------------------------------------------------ > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien at zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > > > > ------------------------------------------------------------------------ > Instale a Barra de Ferramentas com Desktop Search e ganhe EMOTICONS > para o Messenger! ? GR?TIS! <http://www.msn.com.br/emoticonpack> > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -------------- next part -------------- A non-text attachment was scrubbed... Name: alazicki.vcf Type: text/x-vcard Size: 306 bytes Desc: not available Url : http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080915/5d541076/alazicki.bin