Missing information in .cml output
There seems to be some information missing from the the .xml output. Notably, I can't seem to find info on basis set nor functional.
I've ran the following test calculation:
LatticeConstant 1.0 Ang
%block LatticeVectors
10.00000000 0.00000000 0.00000000
0.00000000 10.00000000 0.00000000
0.00000000 0.00000000 11.00000000
%endblock LatticeVectors
NumberOfAtoms 2
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.00000000 0.00000000 0.00000000 1 # 1: H
0.00000000 0.00000000 1.00000000 1 # 2: H
%endblock AtomicCoordinatesAndAtomicSpecies
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 1 H
%endblock ChemicalSpeciesLabel
%block kgrid.MonkhorstPack
1 0 0 0.
0 1 0 0.
0 0 1 0.
%endblock
PAO.BasisSize DZP
XC.functional GGA
XC.authors PBE
MinSCFIterations 3
MD.NumCGsteps 12
XML.Write true
Edited by William