[ase-users] Error reading cif file - out of memory.

[Peter Bjerre Jensen]

Hi

Can anyone tell me why, reading the attached cif file is not working and 
uses A LOT of memory (I used ~10 GB before it was killed).

The cif file is from the ICSD database.

I try the following:

Python 2.4.3 (#1, Jan  9 2013, 06:47:03)
[GCC 4.1.2 20080704 (Red Hat 4.1.2-54)] on linux2
Type "help", "copyright", "credits" or "license" for more information.
 >>> from ase.io import *
 >>> atoms = read('Zr_RT_53785.cif')
Traceback (most recent call last):
   File "<stdin>", line 1, in ?
   File "/home/camp/pbjen/bin/ase_2686/ase/io/__init__.py", line 201, in 
read
     return read_cif(filename, index)
   File "/home/camp/pbjen/bin/ase_2686/ase/io/cif.py", line 276, in read_cif
     blocks = parse_cif(fileobj)
   File "/home/camp/pbjen/bin/ase_2686/ase/io/cif.py", line 185, in 
parse_cif
     blocks.append(parse_block(fileobj, line))
   File "/home/camp/pbjen/bin/ase_2686/ase/io/cif.py", line 167, in 
parse_block
     tags = parse_items(fileobj, line)
   File "/home/camp/pbjen/bin/ase_2686/ase/io/cif.py", line 155, in 
parse_items
     temp = parse_multiline_string(fileobj, line)
   File "/home/camp/pbjen/bin/ase_2686/ase/io/cif.py", line 72, in 
parse_multiline_string
     lines.append(line)
MemoryError
 >>>

/Peter

PS. I think the solution for now for me will be to manually build the 
unit cell, by entering the parameters; but I do not think this should be 
necessary?

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