Utotal is positive and high enough |
- Date: 2011/07/27 18:38
- Name: wsajad
<wsajad44@gmail.com>
- Dear users i got a problem of getting a large value of Utotal.
while calculations the values of various calculations come equal to...
*******************************************************
Total Energy (Hartree) at MD = 1
*******************************************************
Uele = -925.082147894528
Ukin = 126.478825460721
UH0 = -55326.960227005693
UH1 = 647.744028237677
Una = -743.492295684165
Unl = 189.679929495259
Uxc0 = -13.936568263244
Uxc1 = -13.936568263244
Ucore = 39360000052011.593750000000
Uhub = 0.000000000000
Ucs = 0.000000000000
Uzs = 0.000000000000
Uzo = 0.000000000000
Uef = 0.000000000000
Utot = 39359999996877.17187500000000
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef
Uele: band energy
Ukin: kinetic energy
UH0: electric part of screened Coulomb energy
UH1: difference electron-electron Coulomb energy
Una: neutral atom potential energy
Unl: non-local potential energy
Uxc0: exchange-correlation energy for alpha spin
Uxc1: exchange-correlation energy for beta spin
Ucore: core-core Coulomb energy
Uhub: LDA+U energy
Ucs: constraint energy for spin orientation
Uzs: Zeeman term for spin magnetic moment
Uzo: Zeeman term for orbital magnetic moment
Uef: electric energy by electric field
(see also PRB 72, 045121(2005) for the energy contributions)
is it correct?
and further i need your help in case this is not correct.
My input file for the calculation is...
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
Pb Pb_CA-s1p2d1 Pb_CA
Te Te_CA-s1p1d1 Te_CA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Pb 0.000000 0.000000 0.000000 10.0 10.0
2 Pb 3.230000 3.230000 0.000000 10.0 10.0
3 Pb 3.230000 0.000000 3.230000 10.0 10.0
4 Pb 0.000000 3.230000 3.230000 10.0 10.0
5 Te 3.230000 3.230000 3.230000 8.0 8.0
6 Te 0.000000 0.000000 3.230000 8.0 8.0
7 Te 0.000000 3.230000 0.000000 8.0 8.0
8 Te 3.230000 0.000000 0.000000 8.0 8.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
0.00000000 3.23000000 3.23000000
3.23000000 0.00000000 3.23000000
3.23000000 3.23000000 0.00000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 60 # default=40
scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band
scf.Kgrid 1 1 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 6 # default=5
scf.Mixing.StartPulay 12 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#
# 1D FFT
#
1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 2500.0 # default=3600 (Ry)
#
# Orbital Optimization
#
orbitalOpt.Method off # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 15 # default=12
orbitalOpt.MD.maxIter 7 # default=5
orbitalOpt.per.MDIter 20 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout off # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 6.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# MD or Geometry Optimization
#
MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH# Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 4 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 1 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
#
# Band dispersion
#
Band.dispersion off # on|off, default=off
<Band.KPath.UnitCell
6.46 0.00 0.00
0.00 6.46 0.00
0.00 0.00 6.46
Band.KPath.UnitCell>
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.Nkpath 4
<Band.kpath
25 0.00 0.00 0.00 0.50 0.00 0.00 g X
25 0.50 0.00 0.00 0.50 0.25 0.00 X W
25 0.50 0.25 0.00 0.25 0.25 0.25 W L
25 0.25 0.25 0.25 0.00 0.00 0.00 L g
Band.kpath>
#
# restart using a restart file, *.rst
#
scf.restart off # on|off,default=off
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 1 # default=1
<MO.kpoint
0.0 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20 20 # default = -20 20
Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
thanks and regards,
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Re: Utotal is positive and high enough