[ase-users] Reading Formula from CONTCAR

Mark Micklich mmick003 at ucr.edu
Wed Apr 24 04:24:49 CEST 2013


I have a CONTCAR file created by VASP.  At the top of the file, the lattice
vectors come before the formula.  But ASE is expecting the formula first,
then the lattice vectors.  Why are these out-of-sync?  Can the VASP process
be changed to put the formulas first?  Not sure how to resolve this.  Is
this due to the version of VASP?

Thanks,
Mark
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