[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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