Reg Au_PBE.vps |
- Date: 2008/06/24 21:03
- Name: Deepak
I am running a geometry optimization calculation with 11 atoms basis system. There are two types of atoms : gold and carbon in the system. I got PBE vps file for gold and there seems to be a problem. Following is my input file
#
#
#
#
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name ang15
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
DATA.PATH ../DFT_DATA/
#
# Definition of Atomic Species
#
Species.Number 2
<Definition.of.Atomic.Species
C C4.0-s1p1 C_TM_PCC
Au Au7.0-s2p1d1 Au_PBE
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 11
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 C 0 0 0 2.0 2.0
2 C 1.22645 0.194151 0.719863 2.0 2.0
3 C 2.33297 0.757618 0 2.0 2.0
4 C 3.21135 1.6353 0.719863 2.0 2.0
5 C 3.7757 2.74137 0 2.0 2.0
6 C 3.97083 3.96766 0.719863 2.0 2.0
7 Au 5.69762 5.71362 -0.0249009 5.5 5.5
8 Au 7.567 7.583 -0.103002 5.5 5.5
9 Au 6.6059 6.6219 2.31033 5.5 5.5
10 Au 8.5284 8.5444 2.31049 5.5 5.5
11 Au 9.43646 9.45246 -0.0249877 5.5 5.5
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit AU # Ang|AU
<Atoms.UnitVectors
22.66 0.0 0.0
11.33 19.62 0.0
0.0 0.0 16.10
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 100.0 # default=300 (K)
scf.energycutoff 150 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band
scf.Kgrid 6 6 8 # 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 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
scf.SpinOrbit.Coupling off
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
#scf.Constraint.NC.Spin Off
#
# 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 5.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
#
# MD or Geometry Optimization
#
MD.Type DIIS # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH# Nomd|Opt|DIIS|NVE|NVT_
MD.Opt.DIIS.History 4 # default=7
#MD.Opt.StartDIIS 6 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
# Band Dispersion
Band.dispersion OFF
Band.Nkpath 1
<Band.kpath
10 0.0 0.0 0.0 0.5 0 0 g x
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 -10.0 10.0 # default = -20 20
#Dos.Kgrid 1 1 1 # default = Kgrid1 Kgrid2 Kgrid3
#
# output Hamiltonian and overlap
#
HS.fileout off # on|off, default=off
and the output that I get is
<Input_std> ct_AN= 1 WhatSpecies= 0 USpin= 2.0000 DSpin= 2.0000
<Input_std> ct_AN= 2 WhatSpecies= 0 USpin= 2.0000 DSpin= 2.0000
<Input_std> ct_AN= 3 WhatSpecies= 0 USpin= 2.0000 DSpin= 2.0000
<Input_std> ct_AN= 4 WhatSpecies= 0 USpin= 2.0000 DSpin= 2.0000
<Input_std> ct_AN= 5 WhatSpecies= 0 USpin= 2.0000 DSpin= 2.0000
<Input_std> ct_AN= 6 WhatSpecies= 0 USpin= 2.0000 DSpin= 2.0000
<Input_std> ct_AN= 7 WhatSpecies= 1 USpin= 5.5000 DSpin= 5.5000
<Input_std> ct_AN= 8 WhatSpecies= 1 USpin= 5.5000 DSpin= 5.5000
<Input_std> ct_AN= 9 WhatSpecies= 1 USpin= 5.5000 DSpin= 5.5000
<Input_std> ct_AN=10 WhatSpecies= 1 USpin= 5.5000 DSpin= 5.5000
<Input_std> ct_AN=11 WhatSpecies= 1 USpin= 5.5000 DSpin= 5.5000
Band.Nkpath=1
kpath
10 (0.000000 0.000000 0.000000) (0.500000 0.000000 0.000000) g x
<Input_std> MO_kpoint 0 0.000000 0.000000 0.000000
<Input_std> Your input file was normally read.
<Input_std> The system includes 2 species and 11 atoms.
proc= 0 Species_Top= 0 Species_End= 1
myid=0 MSpeciesNum=2
<Read_PAO> spe= 0 AtomNum= 6
<Read_PAO> spe= 0 Spe_Num_Mesh_PAO=2000
<Read_PAO> spe= 1 AtomNum=79
<Read_PAO> spe= 1 Spe_Num_Mesh_PAO=2000
<Read_PAO> spe= 0 AtomNum= 6
<Read_PAO> spe= 0 Spe_Num_Mesh_PAO=2000
<SetPara_DFT> PAOs of species C were normally found.
<Read_PAO> spe= 1 AtomNum=79
<Read_PAO> spe= 1 Spe_Num_Mesh_PAO=2000
<SetPara_DFT> PAOs of species Au were normally found.
<Read_VPS> VPS of C_TM_PCC was a format of ADPACK1.1
<Read_VPS> spe= 0 AtomNum= 6
<Read_VPS> spe= 0 Spe_Core_Charge= 4.00
<Read_VPS> spe= 0 Spe_Num_Mesh_VPS=2000
<Read_VPS> spe= 0 number.vps= 2
<Read_VPS> spe= 0 local_part_vps= 1
<Read_VPS> spe= 0 Spe_Total_VPS_Pro= 1
<Read_VPS> spe= 0 Spe_Num_RVPS= 1
<Read_VPS> VPS of Au_PBE was a format of ADPACK1.7
<Read_VPS> spe= 1 Spe_Total_VPS_Pro=32
<Read_VPS> spe= 1 Spe_Num_RVPS= 8
<Read_VPS> VPS of C_TM_PCC was a format of ADPACK1.1
<Read_VPS> spe= 0 AtomNum= 6
<Read_VPS> spe= 0 Spe_Core_Charge= 4.00
<Read_VPS> spe= 0 Spe_Num_Mesh_VPS=2000
<Read_VPS> spe= 0 number.vps= 2
<Read_VPS> spe= 0 local_part_vps= 1
<Read_VPS> k= 1 Spe_VPS_List= 0
<Read_VPS> spe= 0 Spe_Total_VPS_Pro= 1
<Read_VPS> spe= 0 Spe_Num_RVPS= 1
<Read_VPS> i= 0 Spe_VNLE= 2.069962563824
<SetPara_DFT> VPSs of species C were normally found.
C_TM_PCC.vps is l-dependent.
<Read_VPS> VPS of Au_PBE was a format of ADPACK1.7
<Read_VPS> i= 0 Spe_VPS_List= 0
<Read_VPS> i= 1 Spe_VPS_List= 0
<Read_VPS> i= 2 Spe_VPS_List= 1
<Read_VPS> i= 3 Spe_VPS_List= 1
<Read_VPS> i= 4 Spe_VPS_List= 2
<Read_VPS> i= 5 Spe_VPS_List= 2
<Read_VPS> i= 6 Spe_VPS_List= 3
<Read_VPS> i= 7 Spe_VPS_List= 3
<Read_VPS> spe= 1 Spe_Total_VPS_Pro=32
<Read_VPS> spe= 1 Spe_Num_RVPS= 8
<SetPara_DFT> VPSs of species Au were normally found.
Au_PBE.vps is j-dependent.
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
<ReadPara_DFT> YOUSO19=10 YOUSO20=34
Invalid values for the initial densities of atom 7
Invalid values for the initial densities of atom 8
Invalid values for the initial densities of atom 9
Invalid values for the initial densities of atom 10
Invalid values for the initial densities of atom 11
So I tried giving the scf.SpinOrbit.Coupling = on and trying even a non-collinear DFT with the scf.SpinPolarization = NC , which is a fully relativistic treatment , but I still get the same output except that I dont get these lines
In case of scf.SpinOrbit.Coupling=off,
j-dependent pseudo potentials are averaged by j-degeneracy,
which corresponds to a scalar relativistic treatment.
Could you tell me whats wrong ???
Thanks in advance
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Re: Reg Au_PBE.vps