(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 > >
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