##system-label COVID-5R7Y
system-label covid+H_clean+h2o

SolutionMethod   #SOLUTIONMETHOD#

# Only used when SolutionMethod is "elsi"
ELSI.Solver      #ELSISOLVER#
ELSI.OutputLevel 3

# Used for ELSI.Solver elpa
ELSI.ELPA.GPU    #ELPAGPU#
ELSI.ELPA.Flavor #ELPAFLAVOR#
#NUMBER_OF_EIGENSTATES#        #   number-of-eigenstates -500 # Up to 100 states above the Fermi level


# Used for ELSI.Solver pexsi
ELSI.PEXSI.Method           3
ELSI.PEXSI.NumberOfMuPoints 2
ELSI.PEXSI.NumberOfPoles    30
#ELSI.PEXSI.TasksPerPole     #PEXSITASKSPERPOLE#

# Alternative for built-in interface to ELPA in Siesta:
#ISDIAGON#diag-algorithm #DIAG_ALGORITHM#
#ISDIAGON#diag-elpa-usegpu #GPU_CHR#

UseTreeTimer T

#--------
MaxSCFIterations     1
scf-mix-first T    # mix in first step (former 'mixscf1')
scf-mix density      # or density
scf-must-converge F
compute-forces F
DM.MixingWeight      0.01
DM.NumberPulay       6
DM.Tolerance         1.d-2
SCF.H.Tolerance      0.1 eV
DM.UseSaveDM         F
#--------

PAO.BasisSize       #BASIS_SIZE#
PAO.EnergyShift     300 meV
#
MeshCutoff          160.0 Ry
#
alloc-report-level #ALLOC_REPORT_LEVEL# # 2
alloc-report-threshold 102400.0
xc-functional  GGA
xc-authors PBE


##ElectronicTemperature  1.0 eV
ElectronicTemperature  0.025 eV  
#==========================================
WriteDMHS.NetCDF F
WriteDM.NetCDF F
WriteDM #WRITE_DM#

#number-of-atoms 8783
number-of-atoms 11998
number-of-species 5
%block chemical-species-label
1 6  C  # 12.0107  C.pbe-van_bm.UPF
2 7   N  # 14.00674 N.pbe-van_bm.UPF
3 8   O  # 15.9994  O.pbe-van_bm.UPF
4 16  S     # 32.00 S.pbe-van_bm.UPF
5 1   H  # 1.00794 H.pbe-van_bm.UPF
%endblock chemical-species-label

lattice-constant 1.0 Ang
%block lattice-vectors
 38.000000  0.0 0.0
  0.0 77.0000000  0.0
  0.0  0.0 48.000000
%endblock lattice-vectors

atomic-coordinates-format Ang
%block atomic-coordinates-and-atomic-species < covid+H_clean+h2o.coor

#####atom-setup-only T


##MD.TypeOfRun  CG
##MD.Steps 200
##MD.MaxForceTol  2 eV/Ang
##WriteCoorXmol   true

##MD.UseSaveCG true
##MD.UseSaveXV true