Hi,
I am trying to use SIESTA to perform a bulk gold calculation. I can’t reduce
the size of the system as I will use it for some transport calculation later.
I am using 3 layers of 5x5 Au (111) with SZ basis, and trying to calculate it
with 48 processors, but I am unable to go further than:
* Maximum dynamic memory allocated = 55 MB
cdiag: going 2D with 6 by 8 proc- grid
My input is:
SystemName Au leads
SystemLabel Au_leads
#********************************************************
# Specification of atomic species and positions
#********************************************************
# Chemical species
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
# UNIT CELL
LatticeConstant 1.0 Ang
%block LatticeVectors
14.400000 0.000000 0.000000
7.200000 12.470766 0.000000
0.000000 0.000000 7.054530
%endblock LatticeVectors
# ATOMIC POSITIONS
NumberOfAtoms 75
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000000 0.000000 0.000000 1
1.440000 2.494153 0.000000 1
2.880000 4.988306 0.000000 1
4.320000 7.482459 0.000000 1
5.760000 9.976613 0.000000 1
2.880000 0.000000 0.000000 1
4.320000 2.494153 0.000000 1
5.760000 4.988306 0.000000 1
7.200000 7.482459 0.000000 1
8.640000 9.976613 0.000000 1
5.760000 0.000000 0.000000 1
7.200000 2.494153 0.000000 1
8.640000 4.988306 0.000000 1
10.080000 7.482459 0.000000 1
11.520000 9.976613 0.000000 1
8.640000 0.000000 0.000000 1
10.080000 2.494153 0.000000 1
11.520000 4.988306 0.000000 1
12.960000 7.482459 0.000000 1
14.400000 9.976613 0.000000 1
11.520000 0.000000 0.000000 1
12.960000 2.494153 0.000000 1
14.400000 4.988306 0.000000 1
15.840000 7.482459 0.000000 1
17.280000 9.976613 0.000000 1
0.000000 1.662769 2.351510 1
1.440000 4.156922 2.351510 1
2.880000 6.651075 2.351510 1
4.320000 9.145228 2.351510 1
5.760000 11.639381 2.351510 1
2.880000 1.662769 2.351510 1
4.320000 4.156922 2.351510 1
5.760000 6.651075 2.351510 1
7.200000 9.145228 2.351510 1
8.640000 11.639381 2.351510 1
5.760000 1.662769 2.351510 1
7.200000 4.156922 2.351510 1
8.640000 6.651075 2.351510 1
10.080000 9.145228 2.351510 1
11.520000 11.639381 2.351510 1
8.640000 1.662769 2.351510 1
10.080000 4.156922 2.351510 1
11.520000 6.651075 2.351510 1
12.960000 9.145228 2.351510 1
14.400000 11.639381 2.351510 1
11.520000 1.662769 2.351510 1
12.960000 4.156922 2.351510 1
14.400000 6.651075 2.351510 1
15.840000 9.145228 2.351510 1
17.280000 11.639381 2.351510 1
1.440000 0.831384 4.703020 1
2.880000 3.325538 4.703020 1
4.320000 5.819691 4.703020 1
5.760000 8.313844 4.703020 1
7.200000 10.807997 4.703020 1
4.320000 0.831384 4.703020 1
5.760000 3.325538 4.703020 1
7.200000 5.819691 4.703020 1
8.640000 8.313844 4.703020 1
10.080000 10.807997 4.703020 1
7.200000 0.831384 4.703020 1
8.640000 3.325538 4.703020 1
10.080000 5.819691 4.703020 1
11.520000 8.313844 4.703020 1
12.960000 10.807997 4.703020 1
10.080000 0.831384 4.703020 1
11.520000 3.325538 4.703020 1
12.960000 5.819691 4.703020 1
14.400000 8.313844 4.703020 1
15.840000 10.807997 4.703020 1
12.960000 0.831384 4.703020 1
14.400000 3.325538 4.703020 1
15.840000 5.819691 4.703020 1
17.280000 8.313844 4.703020 1
18.720000 10.807997 4.703020 1
%endblock AtomicCoordinatesAndAtomicSpecies
#********************************************************
# DFT options
#********************************************************
# Basis set variables
PAO.BasisType split
PAO.BasisSize SZ
# k-mesh for Brillouin zone integration
%block kgrid_Monkhorst_Pack
8 0 0 0.0
0 8 0 0.0
0 0 64 0.0
%endblock kgrid_Monkhorst_Pack
# General variables
ElectronicTemperature 300 K
MeshCutoff 150. Ry
xc.functional GGA # Exchange-correlation functional
xc.authors PBE
SpinPolarized T
# SCF variables
DM.MixSCF1 T
MaxSCFIterations 1000 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.0d-6 # Tolerance in maximum difference
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 5
# Output variables
WriteMullikenPop 1
WriteBands F
SaveRho T
SaveElectrostaticPotential T
SaveTotalPotential F
WriteCoorXmol T
WriteMDXmol T
Why is it not working?
Thank you in advance
Salvador
