---
#================================ 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