mirror of
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928 lines
33 KiB
Text
928 lines
33 KiB
Text
argument 1 = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
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NWChem w/ OpenMP: maximum threads = 1
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============================== echo of input deck ==============================
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title "GW Trifluoroacetamide"
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start
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echo
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memory 2000 mb
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geometry
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O 1.5154 1.1380 -0.0012
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N 1.4926 -1.1655 -0.0010
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C 0.9005 0.0760 0.0021
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H 2.5025 -1.2628 -0.0022
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H 0.9511 -2.0241 -0.0008
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end
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basis "ao basis" bse spherical
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* library cc-pvdz
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end
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basis "cd basis" bse spherical
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* library cc-pvdz-rifit
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end
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dft
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odft
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mult 2
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xc pbe0
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direct
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grid fine nodisk
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tolerances accCoul 12
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convergence energy 1d-8
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noprint "final vectors analysis"
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end
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gw
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method cdgw
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states alpha occ 5 vir 5
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states beta occ 5 vir 5
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end
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task dft gw
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================================================================================
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Northwest Computational Chemistry Package (NWChem) 7.3.0
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--------------------------------------------------------
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Environmental Molecular Sciences Laboratory
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Pacific Northwest National Laboratory
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Richland, WA 99352
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Copyright (c) 1994-2025
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Pacific Northwest National Laboratory
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Battelle Memorial Institute
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NWChem is an open-source computational chemistry package
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distributed under the terms of the
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Educational Community License (ECL) 2.0
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A copy of the license is included with this distribution
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in the LICENSE.TXT file
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ACKNOWLEDGMENT
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--------------
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This software and its documentation were developed at the
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EMSL at Pacific Northwest National Laboratory, a multiprogram
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national laboratory, operated for the U.S. Department of Energy
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by Battelle under Contract Number DE-AC05-76RL01830. Support
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for this work was provided by the Department of Energy Office
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of Biological and Environmental Research, Office of Basic
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Energy Sciences, and the Office of Advanced Scientific Computing.
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Job information
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---------------
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hostname = mica
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program = /data/edo/nwchem/nwchem_bse-pull//bin/LINUX64/nwchem
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date = Thu Oct 16 12:25:05 2025
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compiled = Thu_Oct_16_12:11:32_2025
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source = /data/edo/nwchem/nwchem_bse-pull/
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nwchem branch = 7.3.0
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nwchem revision = v7.2.0-beta1-1593-g3a8d752956
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ga revision = 5.9.2
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use scalapack = T
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input = /data/edo/nwchem/nwchem_bse-pull//QA/tests/gw_openshell/gw_openshell.nw
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prefix = gw_openshell.
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data base = ./gw_openshell.db
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status = startup
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nproc = 1
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time left = -1s
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Memory information
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------------------
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heap = 65535996 doubles = 500.0 Mbytes
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stack = 65536001 doubles = 500.0 Mbytes
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global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
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total = 262143997 doubles = 2000.0 Mbytes
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verify = yes
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hardfail = no
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Directory information
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---------------------
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0 permanent = .
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0 scratch = .
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NWChem Input Module
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-------------------
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GW Trifluoroacetamide
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---------------------
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Scaling coordinates for geometry "geometry" by 1.889725989
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(inverse scale = 0.529177249)
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C1 symmetry detected
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------
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auto-z
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------
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no constraints, skipping 0.0000000000000000
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no constraints, skipping 0.0000000000000000
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Geometry "geometry" -> ""
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-------------------------
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Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
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No. Tag Charge X Y Z
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---- ---------------- ---------- -------------- -------------- --------------
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1 O 8.0000 0.16028417 1.21853876 -0.00027246
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2 N 7.0000 0.11610501 -1.08465041 -0.00020670
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3 C 6.0000 -0.46445442 0.16229164 0.00052807
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4 H 1.0000 1.12505507 -1.19131944 0.00266455
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5 H 1.0000 -0.43333700 -1.93818759 -0.00220638
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Atomic Mass
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-----------
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O 15.994910
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N 14.003070
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C 12.000000
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H 1.007825
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Effective nuclear repulsion energy (a.u.) 63.3083784987
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Nuclear Dipole moment (a.u.)
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----------------------------
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X Y Z
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---------------- ---------------- ----------------
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0.0000000000 0.0000000000 0.0000000000
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Z-matrix (autoz)
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--------
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Units are Angstrom for bonds and degrees for angles
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Type Name I J K L M Value
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----------- -------- ----- ----- ----- ----- ----- ----------
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1 Stretch 1 3 1.22717
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2 Stretch 2 3 1.37547
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3 Stretch 2 4 1.01458
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4 Stretch 2 5 1.01509
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5 Bend 1 3 2 124.43086
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6 Bend 3 2 4 121.00086
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7 Bend 3 2 5 122.26360
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8 Bend 4 2 5 116.73547
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9 Torsion 1 3 2 4 0.27386
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10 Torsion 1 3 2 5 -179.81955
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XYZ format geometry
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-------------------
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5
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geometry
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O 0.16028417 1.21853876 -0.00027246
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N 0.11610501 -1.08465041 -0.00020670
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C -0.46445442 0.16229164 0.00052807
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H 1.12505507 -1.19131944 0.00266455
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H -0.43333700 -1.93818759 -0.00220638
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==============================================================================
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internuclear distances
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------------------------------------------------------------------------------
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center one | center two | atomic units | angstroms
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------------------------------------------------------------------------------
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3 C | 1 O | 2.31902 | 1.22717
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3 C | 2 N | 2.59926 | 1.37547
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4 H | 2 N | 1.91727 | 1.01458
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5 H | 2 N | 1.91825 | 1.01509
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------------------------------------------------------------------------------
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number of included internuclear distances: 4
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==============================================================================
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==============================================================================
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internuclear angles
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------------------------------------------------------------------------------
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center 1 | center 2 | center 3 | degrees
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------------------------------------------------------------------------------
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3 C | 2 N | 4 H | 121.00
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3 C | 2 N | 5 H | 122.26
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4 H | 2 N | 5 H | 116.74
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1 O | 3 C | 2 N | 124.43
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------------------------------------------------------------------------------
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number of included internuclear angles: 4
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==============================================================================
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Summary of "ao basis" -> "" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* cc-pvdz on all atoms
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Summary of "cd basis" -> "" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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* cc-pvdz-rifit on all atoms
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NWChem GW Module
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----------------
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GW Trifluoroacetamide
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NWChem DFT Module
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-----------------
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GW Trifluoroacetamide
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Basis "ao basis" -> "ao basis" (spherical)
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-----
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O (Oxygen)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.17200000E+04 0.000710
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1 S 1.75900000E+03 0.005470
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1 S 4.00800000E+02 0.027837
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1 S 1.13700000E+02 0.104800
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1 S 3.70300000E+01 0.283062
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1 S 1.32700000E+01 0.448719
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1 S 5.02500000E+00 0.270952
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1 S 1.01300000E+00 0.015458
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2 S 1.17200000E+04 -0.000160
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2 S 1.75900000E+03 -0.001263
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2 S 4.00800000E+02 -0.006267
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2 S 1.13700000E+02 -0.025716
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2 S 3.70300000E+01 -0.070924
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2 S 1.32700000E+01 -0.165411
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2 S 5.02500000E+00 -0.116955
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2 S 1.01300000E+00 0.557368
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3 S 3.02300000E-01 1.000000
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4 P 1.77000000E+01 0.043018
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4 P 3.85400000E+00 0.228913
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4 P 1.04600000E+00 0.508728
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5 P 2.75300000E-01 1.000000
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6 D 1.18500000E+00 1.000000
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N (Nitrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 9.04600000E+03 0.000700
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1 S 1.35700000E+03 0.005389
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1 S 3.09300000E+02 0.027406
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1 S 8.77300000E+01 0.103207
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1 S 2.85600000E+01 0.278723
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1 S 1.02100000E+01 0.448540
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1 S 3.83800000E+00 0.278238
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1 S 7.46600000E-01 0.015440
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2 S 9.04600000E+03 -0.000153
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2 S 1.35700000E+03 -0.001208
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2 S 3.09300000E+02 -0.005992
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2 S 8.77300000E+01 -0.024544
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2 S 2.85600000E+01 -0.067459
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2 S 1.02100000E+01 -0.158078
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2 S 3.83800000E+00 -0.121831
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2 S 7.46600000E-01 0.549003
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3 S 2.24800000E-01 1.000000
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4 P 1.35500000E+01 0.039919
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4 P 2.91700000E+00 0.217169
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4 P 7.97300000E-01 0.510319
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5 P 2.18500000E-01 1.000000
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6 D 8.17000000E-01 1.000000
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C (Carbon)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 6.66500000E+03 0.000692
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1 S 1.00000000E+03 0.005329
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1 S 2.28000000E+02 0.027077
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1 S 6.47100000E+01 0.101718
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1 S 2.10600000E+01 0.274740
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1 S 7.49500000E+00 0.448564
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1 S 2.79700000E+00 0.285074
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1 S 5.21500000E-01 0.015204
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2 S 6.66500000E+03 -0.000146
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2 S 1.00000000E+03 -0.001154
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2 S 2.28000000E+02 -0.005725
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2 S 6.47100000E+01 -0.023312
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2 S 2.10600000E+01 -0.063955
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2 S 7.49500000E+00 -0.149981
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2 S 2.79700000E+00 -0.127262
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2 S 5.21500000E-01 0.544529
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3 S 1.59600000E-01 1.000000
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4 P 9.43900000E+00 0.038109
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4 P 2.00200000E+00 0.209480
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4 P 5.45600000E-01 0.508557
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5 P 1.51700000E-01 1.000000
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6 D 5.50000000E-01 1.000000
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H (Hydrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.30100000E+01 0.019685
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1 S 1.96200000E+00 0.137977
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1 S 4.44600000E-01 0.478148
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2 S 1.22000000E-01 1.000000
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3 P 7.27000000E-01 1.000000
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Summary of "ao basis" -> "ao basis" (spherical)
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
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---------------- ------------------------------ ------ ---------------------
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O cc-pvdz 6 14 3s2p1d
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N cc-pvdz 6 14 3s2p1d
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C cc-pvdz 6 14 3s2p1d
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H cc-pvdz 3 5 2s1p
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Basis "cd basis" -> "cd basis" (spherical)
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-----
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O (Oxygen)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 1.09461000E+02 1.000000
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2 S 2.55780000E+01 1.000000
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3 S 9.55148000E+00 1.000000
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4 S 2.93960000E+00 1.000000
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5 S 1.39638000E+00 1.000000
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6 S 9.05061000E-01 1.000000
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7 S 4.21376000E-01 1.000000
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8 P 3.61292000E+01 1.000000
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9 P 1.08817000E+01 1.000000
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10 P 3.20594000E+00 1.000000
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11 P 1.40387000E+00 1.000000
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12 P 6.12763000E-01 1.000000
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13 D 1.52511000E+01 1.000000
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14 D 4.52087000E+00 1.000000
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15 D 1.81221000E+00 1.000000
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16 D 5.92201000E-01 1.000000
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17 F 4.22194000E+00 1.000000
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18 F 1.79021000E+00 1.000000
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N (Nitrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 8.76864000E+01 1.000000
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2 S 2.04679000E+01 1.000000
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3 S 7.62436000E+00 1.000000
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4 S 2.34426000E+00 1.000000
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5 S 1.12324000E+00 1.000000
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6 S 7.23539000E-01 1.000000
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7 S 3.27261000E-01 1.000000
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8 P 2.92373000E+01 1.000000
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9 P 8.55299000E+00 1.000000
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10 P 2.53364000E+00 1.000000
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11 P 1.09461000E+00 1.000000
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12 P 4.61104000E-01 1.000000
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13 D 1.23278000E+01 1.000000
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14 D 3.42816000E+00 1.000000
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15 D 1.28537000E+00 1.000000
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16 D 4.77850000E-01 1.000000
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17 F 3.40118000E+00 1.000000
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18 F 1.33473000E+00 1.000000
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C (Carbon)
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----------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 6.27453000E+01 1.000000
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2 S 1.38045000E+01 1.000000
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3 S 4.77277000E+00 1.000000
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4 S 1.51333000E+00 1.000000
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5 S 7.82697000E-01 1.000000
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6 S 4.09072000E-01 1.000000
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7 S 2.06796000E-01 1.000000
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8 P 2.08851000E+01 1.000000
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9 P 6.00523000E+00 1.000000
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10 P 1.72060000E+00 1.000000
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11 P 7.54465000E-01 1.000000
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12 P 3.21667000E-01 1.000000
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13 D 1.01715000E+01 1.000000
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14 D 2.67844000E+00 1.000000
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15 D 9.22515000E-01 1.000000
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16 D 3.40842000E-01 1.000000
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17 F 2.74293000E+00 1.000000
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18 F 8.95756000E-01 1.000000
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H (Hydrogen)
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------------
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Exponent Coefficients
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-------------- ---------------------------------------------------------
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1 S 5.11588952E+00 1.000000
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2 S 1.14296528E+00 1.000000
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3 S 2.91661530E-01 1.000000
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4 P 1.91496403E+00 1.000000
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5 P 9.86401240E-01 1.000000
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6 D 1.17208347E+00 1.000000
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|
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Summary of "cd basis" -> "cd basis" (spherical)
|
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------------------------------------------------------------------------------
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Tag Description Shells Functions and Types
|
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---------------- ------------------------------ ------ ---------------------
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O cc-pvdz-rifit 18 56 7s5p4d2f
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N cc-pvdz-rifit 18 56 7s5p4d2f
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C cc-pvdz-rifit 18 56 7s5p4d2f
|
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H cc-pvdz-rifit 6 14 3s2p1d
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|
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Summary of "ao basis" -> "ao basis" (spherical)
|
|
------------------------------------------------------------------------------
|
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Tag Description Shells Functions and Types
|
|
---------------- ------------------------------ ------ ---------------------
|
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O cc-pvdz 6 14 3s2p1d
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N cc-pvdz 6 14 3s2p1d
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C cc-pvdz 6 14 3s2p1d
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H cc-pvdz 3 5 2s1p
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|
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Caching 1-el integrals
|
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tol_rho modified to match energy
|
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convergence criterion.
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|
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General Information
|
|
-------------------
|
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SCF calculation type: DFT
|
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Wavefunction type: spin polarized.
|
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No. of atoms : 5
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No. of electrons : 23
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Alpha electrons : 12
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Beta electrons : 11
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Charge : 0
|
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Spin multiplicity: 2
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Use of symmetry is: off; symmetry adaption is: off
|
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Maximum number of iterations: 50
|
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This is a Direct SCF calculation.
|
|
AO basis - number of functions: 52
|
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number of shells: 24
|
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A Charge density fitting basis will be used.
|
|
CD basis - number of functions: 196
|
|
number of shells: 66
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Convergence on energy requested: 1.00D-08
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Convergence on density requested: 1.00D-05
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|
Convergence on gradient requested: 5.00D-04
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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: fine
|
|
Radial quadrature: Mura-Knowles
|
|
Angular quadrature: Lebedev.
|
|
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
|
|
--- ---------- --------- --------- ---------
|
|
O 0.60 70 10.0 590
|
|
N 0.65 70 7.0 590
|
|
C 0.70 70 8.0 590
|
|
H 0.35 60 8.0 590
|
|
Grid pruning is: on
|
|
Number of quadrature shells: 330
|
|
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( 0%) Levelshifting(0.5) DIIS
|
|
--------------- ------------------- ---------------
|
|
dE on: start ASAP start
|
|
dE off: 2 iters 50 iters 50 iters
|
|
|
|
|
|
Screening Tolerance Information
|
|
-------------------------------
|
|
Density screening/tol_rho: 1.00D-11
|
|
AO Gaussian exp screening on grid/accAOfunc: 18
|
|
CD Gaussian exp screening on grid/accCDfunc: 20
|
|
XC Gaussian exp screening on grid/accXCfunc: 20
|
|
Schwarz screening/accCoul: 1.00D-12
|
|
|
|
|
|
Superposition of Atomic Density Guess
|
|
-------------------------------------
|
|
|
|
Sum of atomic energies: -167.72839836
|
|
|
|
Non-variational initial energy
|
|
------------------------------
|
|
|
|
Total energy = -168.813712
|
|
1-e energy = -353.530316
|
|
2-e energy = 121.408226
|
|
HOMO = -0.154097
|
|
LUMO = 0.070838
|
|
|
|
Time after variat. SCF: 0.7
|
|
|
|
3 Center 2 Electron Integral Information
|
|
----------------------------------------
|
|
Maximum number of 3-center 2e- integrals is: 529984.
|
|
This is reduced with Schwarz screening to: 367500.
|
|
Incore requires a per proc buffer size of: 327517.
|
|
Minimum dble words available (all nodes) is: 131065476
|
|
This is reduced (for later use) to: 130794336
|
|
proc 0 Suggested buffer size is: 327517
|
|
Max Suggested buffer size is: 327517
|
|
no. integral batches is: 1000
|
|
|
|
Incore memory use for 3-center 2e- integrals is turned off.
|
|
Time prior to 1st pass: 0.7
|
|
|
|
Memory utilization after 1st SCF pass:
|
|
Heap Space remaining (MW): 65.53 65530108
|
|
Stack Space remaining (MW): 65.54 65535324
|
|
|
|
convergence iter energy DeltaE RMS-Dens Diis-err time
|
|
---------------- ----- ----------------- --------- --------- --------- ------
|
|
d= 0,ls=0.0,diis 1 -168.9657539780 -2.32D+02 1.39D-02 1.93D-01 1.6
|
|
1.31D-02 1.92D-01
|
|
d= 0,ls=0.0,diis 2 -168.6178261291 3.48D-01 1.00D-02 1.13D+00 2.5
|
|
9.06D-03 1.06D+00
|
|
d= 0,ls=0.0,diis 3 -169.0613313213 -4.44D-01 1.36D-03 7.44D-03 3.5
|
|
1.32D-03 8.46D-03
|
|
d= 0,ls=0.0,diis 4 -169.0630054782 -1.67D-03 9.29D-04 4.19D-03 4.5
|
|
5.76D-04 3.46D-03
|
|
d= 0,ls=0.0,diis 5 -169.0646959497 -1.69D-03 1.55D-04 1.38D-04 5.5
|
|
1.31D-04 1.63D-04
|
|
Resetting Diis
|
|
d= 0,ls=0.0,diis 6 -169.0647672024 -7.13D-05 4.96D-05 7.61D-06 6.5
|
|
5.91D-05 7.90D-06
|
|
d= 0,ls=0.0,diis 7 -169.0647730165 -5.81D-06 5.03D-05 2.16D-06 7.5
|
|
1.81D-05 8.25D-07
|
|
d= 0,ls=0.0,diis 8 -169.0647729683 4.81D-08 1.78D-05 2.36D-06 8.4
|
|
2.14D-05 3.64D-06
|
|
d= 0,ls=0.0,diis 9 -169.0647741451 -1.18D-06 9.22D-06 5.57D-07 9.4
|
|
4.55D-06 2.30D-07
|
|
d= 0,ls=0.0,diis 10 -169.0647743526 -2.08D-07 9.00D-06 4.08D-08 10.4
|
|
8.19D-06 2.42D-08
|
|
d= 0,ls=0.0,diis 11 -169.0647744288 -7.62D-08 2.13D-06 7.37D-09 11.4
|
|
1.35D-06 1.44D-09
|
|
d= 0,ls=0.0,diis 12 -169.0647744339 -5.12D-09 7.95D-07 7.61D-10 12.4
|
|
6.20D-07 8.83D-10
|
|
|
|
|
|
Total DFT energy = -169.064774433938
|
|
One electron energy = -355.358774140560
|
|
Coulomb energy = 144.394070505297
|
|
Exchange-Corr. energy = -21.408449297333
|
|
Nuclear repulsion energy = 63.308378498658
|
|
|
|
Numeric. integr. density = 22.999999950854
|
|
|
|
Total iterative time = 11.7s
|
|
|
|
|
|
|
|
alpha - beta orbital overlaps
|
|
-----------------------------
|
|
|
|
|
|
alpha 1 2 3 4 5 6 7 8 9 10
|
|
beta 1 2 3 4 5 6 7 8 9 10
|
|
overlap 1.000 1.000 1.000 1.000 0.999 0.993 0.991 0.974 1.000 0.968
|
|
|
|
|
|
alpha 11 12 13 14 15 16 17 18 19 20
|
|
beta 11 12 13 14 15 16 17 18 19 20
|
|
overlap 1.000 0.985 0.999 0.987 0.993 0.998 0.997 0.946 1.000 0.920
|
|
|
|
|
|
alpha 21 22 23 24 25 26 27 28 29 30
|
|
beta 21 22 23 24 25 26 27 28 30 29
|
|
overlap 0.928 0.997 0.998 1.000 0.997 0.999 0.996 0.993 0.996 0.977
|
|
|
|
|
|
alpha 31 32 33 34 35 36 37 38 39 40
|
|
beta 31 32 33 34 35 36 37 38 39 40
|
|
overlap 0.983 0.995 0.992 0.993 0.999 1.000 0.986 0.979 0.993 1.000
|
|
|
|
|
|
alpha 41 42 43 44 45 46 47 48 49 50
|
|
beta 41 42 43 44 45 46 47 48 49 50
|
|
overlap 0.999 0.999 0.992 0.994 0.998 0.997 1.000 0.998 0.999 1.000
|
|
|
|
|
|
alpha 51 52
|
|
beta 51 52
|
|
overlap 0.999 0.999
|
|
|
|
--------------------------
|
|
Expectation value of S2:
|
|
--------------------------
|
|
<S2> = 0.7537 (Exact = 0.7500)
|
|
|
|
|
|
center of mass
|
|
--------------
|
|
x = -0.02948626 y = 0.13290476 z = -0.00001949
|
|
|
|
moments of inertia (a.u.)
|
|
------------------
|
|
162.621484064576 0.000000000000 -0.000000000000
|
|
0.000000000000 16.578708728791 -0.000000000000
|
|
-0.000000000000 -0.000000000000 179.200070028499
|
|
|
|
Multipole analysis of the density
|
|
---------------------------------
|
|
|
|
L x y z total alpha beta nuclear
|
|
- - - - ----- ----- ---- -------
|
|
0 0 0 0 -0.000000 -12.000000 -11.000000 23.000000
|
|
|
|
1 1 0 0 0.206401 0.547712 -0.341311 0.000000
|
|
1 0 1 0 -1.390130 -1.013204 -0.376927 0.000000
|
|
1 0 0 1 0.000816 0.000001 0.000815 0.000000
|
|
|
|
2 2 0 0 -11.728128 -12.959803 -9.651957 10.883633
|
|
2 1 1 0 -0.304140 0.447969 0.218176 -0.970286
|
|
2 1 0 1 0.006364 0.000093 -0.000746 0.007017
|
|
2 0 2 0 -11.396501 -52.445939 -49.826305 90.875744
|
|
2 0 1 1 0.001878 0.000424 -0.000437 0.001891
|
|
2 0 0 2 -13.115703 -6.888717 -6.227038 0.000052
|
|
|
|
|
|
***********************
|
|
*** GW ***
|
|
***********************
|
|
|
|
|
|
Memory Information
|
|
------------------
|
|
Available GA per process is 1000.0 MBs
|
|
Available stack per process is 500.0 MBs
|
|
Available heap per process is 500.0 MBs
|
|
|
|
Peak memory in Initialization
|
|
Peak GA per process is 2.7 MBs
|
|
Peak stack per process is 0.0 MBs
|
|
Peak heap per process is 2.9 MBs
|
|
Memory not in MA per process 0.0 MBs
|
|
|
|
Peak memory in CDGW Calculation
|
|
Peak GA per process is 3.4 MBs
|
|
Peak stack per process is 0.6 MBs
|
|
Peak heap per process is 1.9 MBs
|
|
Memory not in MA per process 0.0 MBs
|
|
|
|
Computing 2-center integrals
|
|
Computing Inverse Cholesky factor
|
|
Computing 3-center integrals
|
|
Computing Vxc
|
|
Computing Sigma_x
|
|
Computing W(iw) on the imaginary grid
|
|
Solving quasiparticle equations
|
|
|
|
Alpha Orbitals
|
|
State Energy (eV) Error (eV)
|
|
-----------------------------------
|
|
@GW 8 -14.622 0.000
|
|
@GW 9 -13.641 0.004
|
|
@GW 10 -12.648 0.005
|
|
@GW 11 -10.354 0.002
|
|
@GW 12 -8.453 0.002
|
|
@GW 13 3.960 0.003
|
|
@GW 14 3.965 0.005
|
|
@GW 15 5.443 0.002
|
|
@GW 16 10.094 0.004
|
|
@GW 17 12.237 0.004
|
|
|
|
Beta Orbitals
|
|
State Energy (eV) Error (eV)
|
|
-----------------------------------
|
|
@GW 7 -17.756 0.002
|
|
@GW 8 -14.841 0.005
|
|
@GW 9 -13.401 0.002
|
|
@GW 10 -11.674 0.002
|
|
@GW 11 -10.239 0.002
|
|
@GW 12 1.142 0.002
|
|
@GW 13 4.416 0.002
|
|
@GW 14 4.181 0.005
|
|
@GW 15 5.574 0.003
|
|
@GW 16 10.343 0.017 *
|
|
|
|
* Result did not converge
|
|
|
|
|
|
GW Timing Statistics
|
|
------------------------
|
|
Init. : 0.0s
|
|
ERIs : 0.1s
|
|
Distr.: 0.0s
|
|
Vxc : 0.8s
|
|
Vmo : 0.0s
|
|
iW : 0.5s
|
|
I_n : 0.0s
|
|
R_n : 0.3s
|
|
GW total: 1.8s
|
|
|
|
|
|
Task times cpu: 13.8s wall: 13.8s
|
|
|
|
|
|
NWChem Input Module
|
|
-------------------
|
|
|
|
|
|
Summary of allocated global arrays
|
|
-----------------------------------
|
|
No active global arrays
|
|
|
|
|
|
MA_summarize_allocated_blocks: starting scan ...
|
|
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
|
|
MA usage statistics:
|
|
|
|
allocation statistics:
|
|
heap stack
|
|
---- -----
|
|
current number of blocks 0 0
|
|
maximum number of blocks 28 57
|
|
current total bytes 0 0
|
|
maximum total bytes 23306336 30269032
|
|
maximum total K-bytes 23307 30270
|
|
maximum total M-bytes 24 31
|
|
|
|
|
|
CITATION
|
|
--------
|
|
Please cite the following reference when publishing
|
|
results obtained with NWChem:
|
|
|
|
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
|
|
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
|
|
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
|
|
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
|
|
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
|
|
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
|
|
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
|
|
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
|
|
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
|
|
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
|
|
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
|
|
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
|
|
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
|
|
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
|
|
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
|
|
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
|
|
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
|
|
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
|
|
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
|
|
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
|
|
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
|
|
and R. J. Harrison
|
|
"NWChem: Past, present, and future
|
|
J. Chem. Phys. 152, 184102 (2020)
|
|
doi:10.1063/5.0004997
|
|
|
|
AUTHORS
|
|
-------
|
|
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, D. Mejia-Rodriguez,
|
|
N. P. Bauman, A. Panyala, R. J. Harrison, M. Valiev, W. A. de Jong,
|
|
T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
|
|
J. Autschbach, R. de P. Soares, A. Kunitsa, K. Bhaskaran-Nair, J. Brabec,
|
|
K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, A. Woods, W. Ma,
|
|
M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata,
|
|
M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov,
|
|
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
|
|
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
|
|
M. J. Williamson, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
|
|
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
|
|
A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer,
|
|
M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl,
|
|
J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski,
|
|
J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel,
|
|
M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess,
|
|
J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
|
|
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
|
|
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
|
|
A. T. Wong, Z. Zhang.
|
|
|
|
Total times cpu: 14.2s wall: 14.2s
|