[Wien] symmetso.def error

hüsnü kara husnukara34 at gmail.com
Tue Aug 26 16:03:48 CEST 2014

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
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

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

*orrtl: severe (24): end-of-file during read, unit 25, file
PC                Routine            Line        Source
symmetso           000000000043C8B5  Unknown               Unknown
Unknownsymmetso           000000000040F8B9  clmchange_                 39
clmchange.fsymmetso           00000000004225E3  symso_
410  symso.fsymmetso           0000000000403C57  MAIN__
76  symmetso.fsymmetso           00000000004034A6  Unknown
Unknown  Unknownlibc.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

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
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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