[Wien] symmetso.def error

Tue Aug 26 20:24:36 CEST 2014

(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 <husnukara34 at 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 at 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
>
>
>
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