Dear Kevin, Thank you,
Best regards, 2014-08-26 21:24 GMT+03:00 Kevin Jorissen <kevinjorissen...@gmail.com>: > (Note that something already goes wrong with the line "@: Expression > Syntax." which you didn't highlight) > > > On Tue, Aug 26, 2014 at 7:03 AM, hüsnü kara <husnukar...@gmail.com> wrote: > >> Dear Wien Users, >> >> I have a problem in my initso_lapw procedure for spin polarized >> calculation. Could you tell me where my mistake is. >> >> >> hkara@hkara-System-Product-Name:~/Calculation/SrTiO3/sp/so$ initso_lapw >> >> The file so.in2c has been generated automatically >> >> ---->Please select the direction of the moment ( h k l ) >> (For R-lattice in R coordinates)(default 0 0 1): >> atom 1 is Sr >> atom 2 is Ti >> atom 3 is O >> atom 4 is O >> >> Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without >> blanks) >> for which you would NOT like to add SO interaction >> (default none, just press "enter" ): 3 >> >> >> >> For large spin orbit effects it might be necessary to include many more >> eigenstates from lapw1 by increasing EMAX in case.in1(c). >> >> ---->Please enter EMAX(default 5.0 Ryd): 7.0 >> >> The radial basis set for heavy atoms with p-semicore states is very >> limited. One can improve this by adding RLOs. Note: you MUST NOT add >> RLOs for atoms like oxygen,.... therefore the default is set to NONE >> ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c >> p-Energy parameters for Sr atom is : >> 1 -1.35 0.002 CONT 1 >> 1 0.30 0.000 CONT 1 >> >> Would you like to add RLO? (Y/n)y >> p-Energy parameters for Ti atom is : >> 1 -2.58 0.002 CONT 1 >> 1 0.30 0.000 CONT 1 >> >> Would you like to add RLO? (Y/n)y >> @: Expression Syntax. >> >> In spinpolarized case SO may reduce symmetry. >> >> The program symmetso dedects the proper symmetry and creates new struct >> and >> input files. (Note, equivalent atoms could become inequivalent in some >> cases). >> >> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y >> 90.0000000000000 90.0000000000000 1.57079632679490 T >> 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 >> 6.123233995736766E-017 1.00000000000000 0.000000000000000E+000 >> 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000 >> f >> >> >> >> >> >> >> >> >> >> *orrtl: severe (24): end-of-file during read, unit 25, file >> /home/hkara/Calculation/SrTiO3/sp/so/so.vspdn Image >> PC Routine Line Source >> symmetso 000000000043C8B5 Unknown Unknown >> Unknownsymmetso 000000000040F8B9 clmchange_ 39 >> clmchange.f symmetso 00000000004225E3 symso_ >> 410 symso.fsymmetso 0000000000403C57 MAIN__ >> 76 symmetso.fsymmetso 00000000004034A6 Unknown >> Unknown Unknown libc.so.6 00007FDB183FE78D Unknown >> Unknown Unknownsymmetso 0000000000403399 Unknown >> Unknown Unknown0.0u 0.0s 0:00.00 0.0% 0+0k 0+176io 0pf+0werror: command >> /home/hkara/WIEN2k_12/symmetso symmetso.def failed* >> >> A new structure for SO calculations has been created (_so). >> If you commit it will create new so.struct, in1(c), in2c, inc, >> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous >> calculations) >> >> NOTE: Files for -orb (so.indm(c),inorb,dmatup/dn) must be adapted manually >> Do you want to use the new structure for SO calculations ? (y/N) >> >> My symmetso is below: >> >> 5,'so.inso', 'old', 'formatted',0 >> 6,'so.outsymso','unknown','formatted',0 >> 25,'so.vspdn', 'unknown', 'formatted',0 >> 45,'so.vspdn_so', 'unknown', 'formatted',0 >> 26,'so.vspup', 'unknown', 'formatted',0 >> 46,'so.vspup_so', 'unknown', 'formatted',0 >> 27,'so.vnsdn', 'unknown', 'formatted',0 >> 47,'so.vnsdn_so', 'unknown', 'formatted',0 >> 28,'so.vnsup', 'unknown', 'formatted',0 >> 48,'so.vnsup_so', 'unknown', 'formatted',0 >> 20,'so.struct_interm', 'unknown', 'formatted',0 >> 21,'so.struct_so', 'unknown', 'formatted',0 >> 22,'so.struct' 'old', 'formatted',0 >> 23,'so.ksym', 'unknown', 'formatted',0 >> 24,'so.temp', 'unknown', 'formatted',0 >> 29,'so.in1', 'unknown', 'formatted',0 >> 49,'so.in1_so', 'unknown', 'formatted',0 >> 30,'so.inc', 'unknown', 'formatted',0 >> 50,'so.inc_so', 'unknown', 'formatted',0 >> 31,'so.inorb', 'unknown', 'formatted',0 >> 51,'so.inorb_so', 'unknown', 'formatted',0 >> 32,'so.vorbdn', 'unknown', 'formatted',0 >> 52,'so.vorbdn_so', 'unknown', 'formatted',0 >> 33,'so.vorbup', 'unknown', 'formatted',0 >> 53,'so.vorbup_so', 'unknown', 'formatted',0 >> 34,'so.in2', 'unknown', 'formatted',0 >> 54,'so.in2_so', 'unknown', 'formatted',0 >> 35,'so.clmsum', 'unknown', 'formatted',0 >> 55,'so.clmsum_so', 'unknown', 'formatted',0 >> 36,'so.clmup', 'unknown', 'formatted',0 >> 56,'so.clmup_so', 'unknown', 'formatted',0 >> 37,'so.clmdn', 'unknown', 'formatted',0 >> 57,'so.clmdn_so', 'unknown', 'formatted',0 >> 38,'so.indm', 'unknown', 'formatted',0 >> 58,'so.indm_so', 'unknown', 'formatted',0 >> 42,'so.dmatup', 'unknown', 'formatted',0 >> 62,'so.dmatup_so', 'unknown', 'formatted',0 >> 43,'so.dmatdn', 'unknown', 'formatted',0 >> 63,'so.dmatdn_so', 'unknown', 'formatted',0 >> >> Best regards, >> >> >> -- >> >> Hüsnü Kara >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Hüsnü Kara Doktora Öğrencisi/ PhD Candidate Yıldız Teknik Üniversitesi/ Yildiz Technical University İstanbul / Turkey
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