[Wien] octave problem, 2nd

John Rundgren jru at kth.se
Wed Sep 17 14:02:12 CEST 2014


Dear Wien2k team,

SRC_structeditor/doc/readme.txt shows on pages 1-2 how the octave statement
 >s1=loadstruct("GaAs.struct")
generates all thinkable coordinates of the structure. But when I changed 
to Ubuntu14 the s1 coordinates remained invisible.

 From Gavin Abo I gratefully got a hint to write
 >print_struct_array_contents(1)
 >s1=loadstruct("GaAs.struct"),
giving readable coordinates wrapped in brackets as shown below.

Remarkably, Ubuntu14-octave has not completely forgotten the readme.txt 
instructions:
 >s2=makeprimitive(s1)
and
 >s3=makeconventional(s1)
write out coordinates as earlier without brackets.

How can one get around the write-out confusion?
Best, John Rundgren

s1 =
   1x1 struct array containing the fields:
     a =
     {
       [1,1] =
          10.6839450000000   10.6839450000000   10.6839450000000
     }
     alpha =
     {
       [1,1] =
          90   90   90
     }
     aname =
     {
       [1,1] =
Ga
As
     }
     jrj =
     {
       [1,1] =
          781
          781
     }
     lat2car =
     {
       [1,1] =
          10.683945000000000    0.000000000000000 0.000000000000000
           0.000000000000000   10.683945000000000 0.000000000000000
           0.000000000000000    0.000000000000000 10.683945000000000
     }
     brlat =
     {
       [1,1] =
          0.000000000000000   5.341972500000000   5.341972500000000
          5.341972500000000   0.000000000000000   5.341972500000000
          5.341972500000000   5.341972500000000   0.000000000000000
     }
     lattic =
     {
       [1,1] = F
     }
     nat =
     {
       [1,1] =  2
     }
     pos =
     {
       [1,1] =
          0.000000000000000   0.000000000000000   0.000000000000000
          0.250000000000000   0.250000000000000   0.250000000000000
     }
     r0 =
     {
       [1,1] =
          5.00000000000000e-05
          5.00000000000000e-05
     }
     rmt =
     {
       [1,1] =
          2
          2
     }
     zz =
     {
       [1,1] =
          31
          33
     }



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