Dear all,
I made a test on CuO (monoclinic beta = 99 expt.), it accomplished but
the structure changed into an orthorhombic one (beta = 90). Does it mean
that the pseudopotential or/and basis set of Cu has some problems or
anything else? I also tried use 3p of Cu as semicore, but it goes to
beta=90 or SCF doesn't converge.
Thanks.
SystemName CuO
SystemLabel CuO
NumberOfSpecies 2
NumberOfAtoms 8
%block ChemicalSpeciesLabel
1 29 Cu
2 8 O
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeVectors
4.6529998779 0.0000000000 0.0000000000
0.0000000000 3.4100000858 0.0000000000
-0.8413048067 0.0000000000 5.0382405853
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.250000000 0.250000000 0.000000000 1
0.750000000 0.750000017 0.000000000 1
0.750000000 0.250000000 0.499999985 1
0.250000000 0.750000017 0.499999985 1
0.000000000 0.415999998 0.249999992 2
0.000000000 0.584000002 0.749999977 2
0.500000000 0.916000033 0.249999992 2
0.500000000 0.083999993 0.749999977 2
%endblock AtomicCoordinatesAndAtomicSpecies
MeshCutoff 800 Ry
MD.VariableCell T
DM.Tolerance 0.1000000000E-04
MD.MaxForceTol 0.001 eV/Ang
MD.MaxStressTol 0.01 GPa
XC.Functional GGA
XC.authors PBEsol
MaxSCFIterations 300 # Default value
SCFMustConverge T # Default value
PAO.BasisSize TZP
MD.TypeOfRun CG
MD.NumCGsteps 200
MD.VariableCell T
DM.MixingWeight 0.15
%block kgrid_Monkhorst_Pack
2 0 0 0.5
0 2 0 0.5
0 0 2 0.5
%endblock kgrid_Monkhorst_Pack
Regards,
Tao
