The ABINIT Users Mailing List ( CLOSED )

[m_mikami@hf.rim.or.jp]

Dear Jess,

From the crystallographic data:
#217
a=b=c=8.921000 angstrom
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  

How about relying on "brvltt -1" option ?
Namely, the relevant part of the input is like this:
--------------
spgroup 217
brvltt -1
acell 3*8.921000 angstrom
ntypat 1
natom  29
natrd 4
typat  4*1
xred
  0.000000 0.000000 0.000000
  0.317000 0.317000 0.317000 
  0.356000 0.356000 0.042000 
  0.089000 0.089000 0.278000
--------------
(The other important keywords should be filled...)

It will produce the output like this:
 Symmetries : space group I-4 3 m (#217); Bravais cI (body-center cubic)
     rprim    -8.4291233805E+00  8.4291233805E+00  8.4291233805E+00
              8.4291233805E+00 -8.4291233805E+00  8.4291233805E+00
              8.4291233805E+00  8.4291233805E+00 -8.4291233805E+00
   spgroup        217
... (snip)
      xred    0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
              6.3400000000E-01  6.3400000000E-01  6.3400000000E-01
              3.9800000000E-01  3.9800000000E-01  7.1200000000E-01
              3.6700000000E-01  3.6700000000E-01  1.7800000000E-01
              7.1200000000E-01  3.9800000000E-01  3.9800000000E-01
              1.7800000000E-01  3.6700000000E-01  3.6700000000E-01
              0.0000000000E+00  0.0000000000E+00  3.6600000000E-01
              6.8600000000E-01  6.8600000000E-01  2.8800000000E-01
              1.8900000000E-01  1.8900000000E-01  8.2200000000E-01
              0.0000000000E+00  3.6600000000E-01  0.0000000000E+00
              3.1400000000E-01  6.0200000000E-01  0.0000000000E+00
              8.1100000000E-01  6.3300000000E-01  0.0000000000E+00
              3.9800000000E-01  7.1200000000E-01  3.9800000000E-01
              3.6700000000E-01  1.7800000000E-01  3.6700000000E-01
              3.6600000000E-01  0.0000000000E+00  0.0000000000E+00
              2.8800000000E-01  6.8600000000E-01  6.8600000000E-01
              8.2200000000E-01  1.8900000000E-01  1.8900000000E-01
              0.0000000000E+00  3.1400000000E-01  6.0200000000E-01
              0.0000000000E+00  8.1100000000E-01  6.3300000000E-01
              6.0200000000E-01  3.1400000000E-01  0.0000000000E+00
              6.3300000000E-01  8.1100000000E-01  0.0000000000E+00
              0.0000000000E+00  6.0200000000E-01  3.1400000000E-01
              0.0000000000E+00  6.3300000000E-01  8.1100000000E-01
              6.8600000000E-01  2.8800000000E-01  6.8600000000E-01
              1.8900000000E-01  8.2200000000E-01  1.8900000000E-01
              6.0200000000E-01  0.0000000000E+00  3.1400000000E-01
              6.3300000000E-01  0.0000000000E+00  8.1100000000E-01
              3.1400000000E-01  0.0000000000E+00  6.0200000000E-01
              8.1100000000E-01  0.0000000000E+00  6.3300000000E-01
... (snip)

Please check 
http://www.abinit.org/Infos_v5.3/input_variables/keyhr.html
if you want to check the meaning of the input keywords.

Hope this helps,
Masayoshi

P.S. "prtvol -1" might be more preferred than "nstep 0" to check inputs.
P.S. Just for your reference:
http://cst-www.nrl.navy.mil/lattice/struk/a12.html (alpha Mn) 
You might want to check the reason why your input was not for #217 ...
P.S. "brvlatt" is a typical typo; "brvltt" is correct.
Kindly notice "~ABINIT/util/misc/abchk.pl"