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Re: desired symmetry is not found

From: "Jess Kondor" <kondor.jess@gmail.com>
To: forum@abinit.org
Subject: Re: desired symmetry is not found
Date: Tue, 31 Jul 2007 15:20:32 -0500
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Dear all,

I would like to create input file for alpha-Mn (should be #217 symmetry group, I43m, 29 atoms in unit cell). I took the coordinates from the ICSD database:
a=b=c=8.921000
Mn1   2a   0.000000 0.000000 0.000000
Mn2   8c   0.317000 0.317000 0.317000
Mn3 24g 0.356000 0.356000 0.042000
Mn4 24g 0.089000 0.089000 0.278000

here is my input file:

kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.0
ngkpt 2 2 2

iscf      7
npulayit 8

ecut 25.0 Ha
nstep 0
toldfe 1.0d-12
ixc 1
prtgeo 20

spgroup 217
spgaxor 1
spgorig 1

ntypat 1
#chkprim 0
typat 29*1

acell 3*8.8940 angstrom

rprim
-0.50 0.50 0.50
0.50 -0.50 0.50
0.50 0.50 -0.50

brvlatt 2
xred
    0.000 0.000 0.000
    0.317 0.317 0.317
    0.317 -0.317 -0.317
   -0.317 0.317 -0.317
   -0.317 -0.317 0.317
    0.356 0.356 0.042
    0.042 0.356 0.356
    0.356 0.042 0.356
   -0.356 0.356 -0.042
   -0.042 0.356 -0.356
   -0.356 0.042 -0.356
    0.356 -0.356 -0.042
    0.042 -0.356 -0.356
    0.356 -0.042 -0.356
   -0.356 -0.356 0.042
   - 0.042 -0.356 0.356
   -0.356 -0.042 0.356
    0.089 0.089 0.278
    0.278 0.089 0.089
    0.089 0.278 0.089
   -0.089 0.089 -0.278
   -0.278 0.089 -0.089
   -0.089 0.278 -0.089
    0.089 -0.089 -0.278
    0.278 -0.089 -0.089
    0.089 -0.278 -0.089
   -0.089 -0.089 0.278
   -0.278 -0.089 0.089
   -0.089 -0.278 0.089

znucl 25.0

However, the symmetry group was not recognized. If I comment out 'spgroup 217', abinit will give me spgroup 215. What did I do wrong?

thanks,
   jess

Re: desired symmetry is not found, Jess Kondor, 07/31/2007