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#================================ Daubechies Wavelets for DFT Pseudopotential Calculations
Code logo:
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Reference Paper : The Journal of Chemical Physics 129, 014109 (2008)
Version Number : 1.7-dev.13
Timestamp of this run : 2012-07-02 00:20:46.553
Root process Hostname : athelas
#... (file:input.perf)..................................................Performance Options
#|debug F Debug option
#|fftcache 8192 Cache size for the FFT
#|accel NO Acceleration (NO, CUDAGPU, OCLGPU)
#|blas F CUBLAS acceleration
#|projrad 1.50E+01 Radius of the projector as a function of the maxrad
#|exctxpar OP2P Exact exchange parallelisation scheme
#|ig_diag T Input guess: (T:Direct, F:Iterative) diag. of Ham.
#|ig_norbp 5 Input guess: Orbitals per process for iterative diag.
#|ig_blocks 300 800 Input guess: Block sizes for orthonormalisation
#|ig_tol 1.00E-04 Input guess: Tolerance criterion
#|methortho 0 Orthogonalisation (0=Cholesky,1=GS/Chol,2=Loewdin)
#|rho_commun DEF Density communication scheme (DBL, RSC, MIX)
#|psolver_groupsize 0 Size of Poisson Solver taskgroups (0=nproc)
#|psolver_accel 0 Acceleration of the Poisson Solver (0=none, 1=CUDA)
#|unblock_comms OFF Overlap Communications of fields (OFF,DEN,POT)
#|linear OFF Linear Input Guess approach (OFF, LIG, FUL, TMO)
#|tolsym -1.00E+00 Tolerance for symmetry detection
#|signaling F Expose calculation results on Network
#|signalTimeout 0 Time out on startup for signal connection
#|domain Domain to add to the hostname to find the IP
#|verbosity 2 verbosity of the output 0=low, 2=high
#|outdir ./ Writing directory
#|psp_onfly T Calculate pseudopotential projectors on the fly
#... (file:input.dft)............................................DFT Calculation Parameters
#|0.450 0.450 0.450 hx,hy,hz: grid spacing in the three directions
#|5.0 9.0 c(f)rmult: c(f)rmult*radii_cf(:,1(2))=coarse(fine) atom-based radius
#|1 ixc: exchange-correlation parameter (LDA=1,PBE=11)
#|0 0.0 0.0 0.0 charge of the system, Electric field (Ex,Ey,Ez)
#|1 0 nspin=1 non-spin polarization, mpol=total magnetic moment
#|1.E-4 gnrm_cv: convergence criterion gradient
#|50 1 itermax,nrepmax: max. # of wfn. opt. steps and of re-diag. runs
#|6 6 ncong, idsx: # of CG it. for preconditioning eq., wfn. diis history
#|0 dispersion correction potential (values 1,2,3), 0=none
#|2 0 InputPsiId, output_wf, output_denspot
#|5.0 30 rbuf, ncongt: length of the tail (AU),# tail CG iterations
#|0 0 0 Davidson subspace dim., # of opt. orbs, # of plotted orbs
#|F disable the symmetry detection
#... (file:input.mix.. not present)......................................Mixing Parameters
#|0 Mixing parameters
#|1 Maximum number of diagonalisation iterations
#|1.e-4 Stop criterion on the residue of potential or density
#|0 0.0 1 No. of additional bands, elec. temperature, smearing method
#|0.0 2.0 Multiplying factors for the mixing and the electronic DIIS
#... (file:input.geopt.. not present)..................................Geometry Parameters
#|BFGS Geometry optimisation method
#|1 Maximum number of force evaluations
#|1.0 0.0 fract_fluct,forcemax
#|0.0 random displacement amplitude
#|4.0 Stepsize for the geometry optimisation
#... (file:input.tddft.. not present)....................................TD-DFT Parameters
#|NONE TDDFT Method
#... (file:input.sic.. not present).........................................SIC Parameters
#|NONE SIC method: NONE, PZ, NK
#|0.0 SIC downscaling parameter
#|0.0 Reference occupation fref (NK case only)
#... (file:input.kpt.. not present).....................Brillouin Zone Sampling Parameters
#|manual K-point sampling method
#|1 Number of K-points
#|0. 0. 0. 1. K-pt coords, K-pt weigth
#--------------------------------------------------------------------------------------- |
Data Writing directory : .//data/
#------------------------------------------------------------------------ Input parameters
DFT parameters:
eXchange Correlation:
XC ID : &ixc 1
Name : "XC: Teter 93"
Basis set definition:
Suggested Grid Spacings (a0) : [ 0.45, 0.45, 0.45 ]
Coarse and Fine Radii Multipliers : [ 5.0, 9.0 ]
Ground State Optimization:
Wavefunction:
Gradient Norm Threshold : &gnrm_cv 1.0E-04
CG Steps for Preconditioner : 6
DIIS History length : 6
Max. Wfn Iterations : &itermax 50
Max. Subspace Diagonalizations : 1
Density/Potential:
Max. Iterations : 1
Post Optimization Parameters:
Finite-Size Effect estimation:
Scheduled : Yes
Extension : 5.0
No. of CG steps : 30
#----------------------------------------------------------------------- System Properties
Properties of atoms in the system:
- Symbol : C #---------------------------------- Type No. 01
No. of Electrons : 4
No. of Atoms : 1
Radii of active regions (AU):
Coarse : 1.48231
Fine : 0.25000
Coarse PSP : 0.50754
Source : PSP File
Grid Spacing threshold (AU) : 0.76
Pseudopotential type : GTH
Local PSeudo Potential (HGH convention):
Rloc : 0.34647
Coefficients (c1 .. c4) : [ -8.57533, 1.23413, 0.00000, 0.00000 ]
NonLocal PSP Parameters:
- Channel (l) : 0
Rloc : 0.30452
h_ij matrix:
- [ 9.53419, 0.00000, 0.00000 ]
- [ 0.00000, 0.00000, 0.00000 ]
- [ 0.00000, 0.00000, 0.00000 ]
No. of projectors : 1
PSP XC : "XC: Teter 93"
#-------------------------------------------------------------------------- Atom Positions
Atomic positions within the cell (Atomic and Grid Units):
- C: {AU: [ 7.2000, 7.2000, 7.2000 ], GU: [ 16.000, 16.000, 16.000 ]} # 0001
Rigid Shift Applied (AU) : [ 7.2000, 7.2000, 7.2000 ]
Box Grid spacings : [ 0.4500, 0.4500, 0.4500 ]
Sizes of the simulation domain:
AU : [ 14.400, 14.400, 14.400 ]
Angstroem : [ 7.6202, 7.6202, 7.6202 ]
Grid Spacing Units : [ 32, 32, 32 ]
High resolution region boundaries (GU):
From : [ 11, 11, 11 ]
To : [ 21, 21, 21 ]
High Res. box is treated separately : Yes
Poisson Kernel Initialization:
MPI tasks : 2
OpenMP threads per task : 2
Poisson Kernel Creation:
Boundary Conditions : Free
Memory Requirements per MPI task:
Density (MB) : 3.38
Kernel (MB) : 3.48
Full Grid Arrays (MB) : 6.54
Load Balancing of calculations:
Density:
MPI tasks 0- 1 : 100%
Kernel:
MPI tasks 0- 0 : 100%
MPI task 1 : 98%
Complete LB per task : 1/3 LB_density + 2/3 LB_kernel
Wavefunctions Descriptors, full simulation domain:
Coarse resolution grid:
No. of segments : 853
No. of points : 18805
Fine resolution grid:
No. of segments : 81
No. of points : 515
#---------------------------------------------------------------------- Occupation numbers
Total Number of Electrons : 4
Spin treatment : Averaged
Orbitals Repartition:
MPI tasks 0- 1 : 2
Occupation numbers come from : Input file (<runname>.occ) #( 4 lines read)
Occupation Numbers:
Total Number of Orbitals : 4
Orbital No. 1 : 2.0000
Orbitals No. 2- 4 : 0.6667
Wavefunctions memory occupation for root MPI process: 0 MB 350 KB 160 B
NonLocal PSP Projectors Descriptors:
Creation strategy : On-the-fly
Total number of projectors : 1
Total number of components : 7990
Percent of zero components : 0
#-------------------------------------------------------- Estimation of Memory Consumption
Memory requirements for principal quantities (MiB.KiB):
Subspace Matrix : 0.1 # (Number of Orbitals: 4)
Single orbital : 0.176 # (Number of Components: 22410)
All (distributed) orbitals : 1.27 # (Number of Orbitals per MPI task: 2)
Wavefunction storage size : 5.133 # (DIIS/SD workspaces included)
Nonlocal Pseudopotential Arrays : 0.63
Full Uncompressed (ISF) grid : 6.555
Workspaces storage size : 0.485
Memory requirements for principal code sections (MiB.KiB):
Kernel calculation : 66.852
Density Construction : 35.330
Poisson Solver : 49.213
Hamiltonian application : 35.715
Estimated Memory Peak (MB) : 66
Poisson Solver:
BC : Free
Box : [ 95, 95, 95 ]
MPI tasks : 2
Input Hamiltonian: { #------------------------------- Atomic Orbitals of PSP wavefunctions
Total No. of Atomic Input Orbitals: 4,
Inputguess Orbitals Repartition: {MPI tasks 0- 1: 2},
Atomic Input Orbital Generation: [
{Atom Type: C, Electronic configuration: {s: [ 2.00], p: [ 2/3, 2/3, 2/3]}}],
Wavelet conversion succeeded: Yes, Deviation from normalization: 2.63E-05,
GPU acceleration: No, Rho Commun: RED_SCT,
Total electronic charge: 3.999999938278,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Expected kinetic energy: 3.5465992603,
Energies: {Ekin: 3.54719349839E+00, Epot: -5.48192039304E+00, Enl: 6.59170104770E-01,
EH: 4.49059878023E+00, EXC: -1.40660805221E+00, EvXC: -1.83798690439E+00},
EKS: -5.33477671791531805E+00,
IG Overlap Matrices: {Calculated: Yes, Diagonalized: Yes},
#-------------------------------------------------- Eigenvalues and New Occupation Numbers
Orbitals: [
{e: -4.698403186557E-01, f: 2.0000}, # 00001
{e: -1.679388186702E-01, f: 0.6667}, # 00002
{e: -1.679388186702E-01, f: 0.6667}, # 00003
{e: -1.679365916960E-01, f: 0.6667}], # 00004
IG wavefunctions defined: Yes,
Accuracy estimation for this run: {Energy: 5.94E-04, Convergence Criterion: 1.49E-04}}
Ground State Optimization:
- Hamiltonian Optimization: &itrp001
- Subspace Optimization: &itrep001-01
Wavefunctions Iterations:
- { #---------------------------------------------------------------------- iter: 1
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999938278,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.54719349840E+00, Epot: -5.48192039288E+00, Enl: 6.59170104602E-01,
EH: 4.49059878026E+00, EXC: -1.40660805222E+00, EvXC: -1.83798690441E+00},
iter: 1, EKS: -5.33477671794586605E+00, gnrm: 4.06E-02, D: -3.05E-11,
DIIS weights: [ 1.00E+00, 1.00E+00], Orthogonalization Method: 0}
- { #---------------------------------------------------------------------- iter: 2
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999943144,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.42859808646E+00, Epot: -5.43550122538E+00, Enl: 6.40233812689E-01,
EH: 4.39405189133E+00, EXC: -1.37852340911E+00, EvXC: -1.80106423784E+00},
iter: 2, EKS: -5.33818038884328594E+00, gnrm: 1.86E-02, D: -3.40E-03,
DIIS weights: [-3.37E-01, 1.34E+00, -2.50E-04], Orthogonalization Method: 0}
- { #---------------------------------------------------------------------- iter: 3
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999944726,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.39679718430E+00, Epot: -5.43378004360E+00, Enl: 6.49380569760E-01,
EH: 4.37150015594E+00, EXC: -1.37212999064E+00, EvXC: -1.79267831685E+00},
iter: 3, EKS: -5.33855411926366052E+00, gnrm: 8.88E-03, D: -3.74E-04,
DIIS weights: [ 4.29E-03, -1.21E-01, 1.12E+00, -7.06E-06], Orthogonalization Method: 0}
- { #---------------------------------------------------------------------- iter: 4
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999944875,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.39534440936E+00, Epot: -5.43291688031E+00, Enl: 6.49038773752E-01,
EH: 4.37052362470E+00, EXC: -1.37190234486E+00, EvXC: -1.79238207029E+00},
iter: 4, EKS: -5.33857759647306196E+00, gnrm: 1.54E-03, D: -2.35E-05,
DIIS weights: [-7.30E-03, 6.35E-04, -1.06E-02, 1.02E+00, -7.35E-07],
Orthogonalization Method: 0}
- { #---------------------------------------------------------------------- iter: 5
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999944898,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.39436868808E+00, Epot: -5.43261107768E+00, Enl: 6.49533850194E-01,
EH: 4.37033719107E+00, EXC: -1.37185877942E+00, EvXC: -1.79232523843E+00},
iter: 5, EKS: -5.33857927146620170E+00, gnrm: 5.23E-04, D: -1.67E-06,
DIIS weights: [-1.03E-03, 1.55E-03, -3.17E-02, -3.48E-01, 1.38E+00, -5.46E-08],
Orthogonalization Method: 0}
- { #---------------------------------------------------------------------- iter: 6
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999944902,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.39363844982E+00, Epot: -5.43220165627E+00, Enl: 6.49691922054E-01,
EH: 4.37016106068E+00, EXC: -1.37181479521E+00, EvXC: -1.79226753090E+00},
iter: 6, EKS: -5.33857960938488230E+00, gnrm: 2.04E-04, D: -3.38E-07,
DIIS weights: [-2.85E-04, 2.20E-03, 8.74E-03, 5.12E-02, -4.38E-01, 1.38E+00, -3.27E-09],
Orthogonalization Method: 0}
- { #---------------------------------------------------------------------- iter: 7
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999944903,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes, Orthoconstraint: Yes, Preconditioning: Yes,
Energies: {Ekin: 3.39340189927E+00, Epot: -5.43203916166E+00, Enl: 6.49747995031E-01,
EH: 4.37014177964E+00, EXC: -1.37181076314E+00, EvXC: -1.79226217378E+00},
iter: 7, EKS: -5.33857963635303090E+00, gnrm: 7.07E-05, D: -2.70E-08,
DIIS weights: [-7.42E-05, -1.63E-03, -3.20E-03, 4.60E-02, -3.67E-01, 1.33E+00, -2.03E-10],
Orthogonalization Method: 0}
- &FINAL { #-------------------------------------------------------------- iter: 8
GPU acceleration: No, Rho Commun: RED_SCT, Total electronic charge: 3.999999944907,
Poisson Solver: {BC: Free, Box: [ 95, 95, 95 ], MPI tasks: 2},
Hamiltonian Applied: Yes,
iter: 8, EKS: -5.33857963804536162E+00, gnrm: 7.07E-05, D: -1.69E-09, #FINAL
Energies: {Ekin: 3.39332309895E+00, Epot: -5.43197730774E+00, Enl: 6.49750821654E-01,
EH: 4.37012636718E+00, EXC: -1.37180673192E+00, EvXC: -1.79225684820E+00},
SCF criterion: 0}
#-------------------------------------------- Eigenvalues and New Occupation Numbers
Orbitals: [
{e: -4.981611964906E-01, f: 2.0000}, # 00001
{e: -1.962910831054E-01, f: 0.6667}, # 00002
{e: -1.962910831054E-01, f: 0.6667}, # 00003
{e: -1.962893458614E-01, f: 0.6667}] # 00004
GPU acceleration : No
Rho Commun : RED_SCT
Total electronic charge : 3.999999944907
Poisson Solver:
BC : Free
Box : [ 95, 95, 95 ]
MPI tasks : 2
Electric Dipole Moment (AU):
P vector : [ -1.3816E-03, -1.3816E-03, -1.3816E-03 ]
norm(P) : 2.392949E-03
Electric Dipole Moment (Debye):
P vector : [ -3.5116E-03, -3.5116E-03, -3.5116E-03 ]
norm(P) : 6.082268E-03
Non Local forces calculated : Yes
Timings for root process:
CPU time (s) : 17.40
Elapsed time (s) : 9.46
Memory Consumption Report:
Tot. No. of Allocations : 1528
Tot. No. of Deallocations: 1528
Remaining Memory (B) : 0
Memory occupation:
Peak Value (MB): 68
for the array: mod_my
in the routine: ana_rot_per_old