echo
start Pd26sto
scratch_dir /home/Else/Nwchem
permanent_dir /home/Else/Nwchem
memory stack 20000 mb heap 10000 mb global 40000 mb noverify
charge 0
title Pd26
geometry
????
dft
direct
rodft
grid xfine
xc PBE0
mult 9
maxiter 999
sym D3h
smear
convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4 lshift 0.5
end
set quickguess t
task dft optimize
OUTPUT?????????????
????
Caching 1-el integrals
Rotation of axis
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: restricted open shell.
No. of atoms : 26
No. of electrons : 1196
Alpha electrons : 602
Beta electrons : 594
Charge : 0
Spin multiplicity: 9
Use of symmetry is: off; symmetry adaption is: on
Maximum number of iterations: 999
This is a Direct SCF calculation.
AO basis - number of functions: 754
number of shells: 286
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
PBE0 Method XC Functional
Hartree-Fock (Exact) Exchange 0.250
PerdewBurkeErnzerhof Exchange Functional 0.750
Perdew 1991 LDA Correlation Functional 1.000 local
PerdewBurkeErnz. Correlation Functional 1.000 non-local
Grid Information
----------------
Grid used for XC integration: xfine
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
Pd 1.40 205 18.0 1454
Grid pruning is: on
Number of quadrature shells: 5330
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping(45%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: 0.10+100 ASAP start
dE off: 0.10D-03 999 iters 999 iters
Smearing applied: 0.10D-02 (hartree)
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -127121.32270760
----------------------------------------------
Quadratically convergent ROKS
Convergence threshold : 5.000E-04
Maximum no. of iterations : 999
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------
Grid_pts file = /home/Else/Nwchem/Pd26sto.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 175 Max. recs in file = 469936
Grid integrated density: 613.409086233488
Requested integration accuracy: 0.10E-07
iter energy gnorm gmax time
----- ------------------- --------- --------- --------
1 -72259.8361761210 8.28D+03 1.19D+03 205.4
!! scf_movecs_sym_adapt: 751 vectors were symmetry contaminated
Symmetry fudging
!! scf_movecs_sym_adapt: 682 vectors were symmetry contaminated
!! 3855 symmetry forbidden rotations with max = 1.60D+02
Setting level-shift to ****** to force positive preconditioner
???????
!! 497 symmetry forbidden rotations with max = 6.50D-05
!! 363 symmetry forbidden rotations with max = 2.92D-05
104 -127244.8274415903 8.05D-04 8.06D-05 57214.3
!! 3 symmetry forbidden rotations with max = 2.07D-06
!! 712 symmetry forbidden rotations with max = 2.74D-04
!! 414 symmetry forbidden rotations with max = 4.80D-05
105 -127244.8274416848 5.28D-04 6.86D-05 57659.6
!! 1 symmetry forbidden rotations with max = 1.16D-06
!! 416 symmetry forbidden rotations with max = 3.73D-05
!! 306 symmetry forbidden rotations with max = 2.14D-05
106 -127244.8274417483 5.57D-04 8.64D-05 58111.8
!! 1 symmetry forbidden rotations with max = 2.81D-06
!! 599 symmetry forbidden rotations with max = 1.56D-04
!! 312 symmetry forbidden rotations with max = 2.82D-05
107 -127244.8274418023 3.79D-04 4.77D-05 58562.5
Total DFT energy = -127244.827441802292
One electron energy = -350858.963475476019
Coulomb energy = 138825.897113902174
Exchange-Corr. energy = -2740.437743280313
Nuclear repulsion energy = 87528.676663051869
Numeric. integr. density = 1196.000007391464
Total iterative time = 58560.5s
?????
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
81: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
dft_gradient: DFT MO vectors not defined 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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