ABINIT Discussion Forums

Hi all,
I am attempting to generate CaCO3 wavefunctions in order to compute the CaCO3 raman spectrum. I am generating a very strange error when I input the rhombohedral primitive CaCO3 cell into abinit.

My inputs with respect to the primitive cell are:

#Definition of lattice parameters, space group (number) and axis orientations
#****************************************************************************
acell 3*12.04700407 #Bohr, rhombohedral
angdeg 3*48.3
spgroup 167
spgaxor 2

#Definition of atomic positions and types
#*************************************
natom 10
ntypat 3
znucl 20 6 8
typat 1 1 2 2 3 3 3 3 3 3
xred 0 0 0
0.5 0.5 0.5
0.25 0.25 0.25
0.75 0.75 0.75
0.007 0.493 0.25
0.493 0.25 0.007
0.25 0.007 0.493
-0.007 0.507 0.75
0.507 0.75 -0.007
0.75 -0.007 0.507

This is generating the error:

inread : ERROR -
Attempted to read ndig= 6 floating point digits,
from string(1:ndig) ANGDEG, to initialize a floating variable.

inarray :
An error occurred reading data for keyword " ACELL",
looking for 3 array elements.

inarray : ERROR -
There is a problem with the input file : maybe
a disagreement between the declared dimension of the array,
and the number of data actually provided.
Action : correct your input file !

leave_new : decision taken to exit ...

Almost as if the code can't find my acell input? Am I missing something?

This does not happen with acell values of:

acell 9.42898 9.42898 32.241 #Bohr
angdeg 90 90 120

However, then the code finds a primitive hexagonal lattice and the space group of the mineral is wrong. This also leads to problems later (for what I've found).

Any help or thoughts on this would be greatly appreciated.
Thanks so much!
Loniarf

Hi,

I tried running your input with abinit 6.8.1 and it works, which is strange.

Anyway, you replace acell, angdeg, spgroup and spgaxor with
acell 1.2047004070E+01 1.2047004070E+01 1.2047004070E+01 Bohr
rprim 4.7241905504E-01 0.0000000000E+00 8.8137406159E-01
-2.3620952752E-01 4.0912690290E-01 8.8137406159E-01
-2.3620952752E-01 -4.0912690290E-01 8.8137406159E-01
(those are the values from the test run).

Cheers,
Simon

Simon,
Thanks so much. I updated my abinit software and was able to run the code!
Best,
Lonia