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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