Hello SIESTA users,
I am doing some structural relaxation test for III-V semiconductors. I
decided to start with zinc blend GaAs. The pseudo potentials were
downloaded from the SIESTA site for both LDA and GGA.
The problem is that SIESTA is not doing structural relaxation for my input
file below. It stops after the first step without any error and with the
resulting atomic position identical to the input.
If I change the second atom type (As) by, for example, oxigen or magnesium,
SIESTA run until the structural relaxation is done. These induce me to
think that the problem is not with the input file.
I appreciate any help.
Best regards,
Camps
#*************** INPUT FILE *********************
SystemName GaAs_zb
SystemLabel GaAs_zb
NumberOfAtoms 8
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 31 Ga
2 33 As
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
5.623300 5.623300 5.623300 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000000000 0.000000000 0.000000000 1
0.250000000 0.250000000 0.250000000 2
0.750000000 0.750000000 0.250000000 2
0.750000000 0.250000000 0.750000000 2
0.250000000 0.750000000 0.750000000 2
0.000000000 0.500000000 0.500000000 1
0.500000000 0.000000000 0.500000000 1
0.500000000 0.500000000 0.000000000 1
%endblock AtomicCoordinatesAndAtomicSpecies
MD.TypeOfRun CG
MD.NumCGsteps 500
#*************** INPUT FILE *********************
