Dear Forum Moderators,
I am currently trying to compute the bandstructure of a monolayer structure of Molybdenum Disulfide (MoS2).
After creating the .fdf and obtaining the Mo.psf and S.psf files respectively, I run SIESTA but I am met with an error as follows,
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Atomic number: 42 Label: Mo
Species number: 2 Atomic number: 16 Label: S
Ground state valence configuration: 5s01 4d05
Reading pseudopotential from: Mo.psf
Reading pseudopotential information in formatted form from Mo.psf
Valence configuration for pseudopotential generation:
5s( 1.00) rc: 2.75
5p( 0.00) rc: 2.89
4d( 5.00) rc: 2.49
4f( 0.00) rc: 2.49
Dumping pseudopotential information in formatted form in Mo.psdump
Ground state valence configuration: 3s02 3p04
Reading pseudopotential from: S.psf
Reading pseudopotential information in formatted form from S.psf
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 1.63
3p( 4.00) rc: 1.76
3d( 0.00) rc: 1.94
4f( 0.00) rc: 1.94
Dumping pseudopotential information in formatted form in S.psdump
Cannot find atomic number for o
Cannot find atomic number for o
Stopping Program from Node: 0
Stopping Program from Node: 0
SIESTA was able to read the pseudopotential for Molybdenum but encountered an error after reading it for sulfur. I was wondering if could shed some light onto the problem. Your help is much appreciated.
Best Regards,
Lai MingRui