============================== echo of input deck ==============================
echo
start tio2PW11
title "tio2PW surface"
scratch_dir /Volumes/Scratch/
permanent_dir /Volumes/Work/
geometry center noautosym noautoz
system surface
lat_a 4.589d0 lat_b 4.589d0 lat_c 2.954d0
alpha 90.0d0 beta 90.0d0 gamma 90.0d0
end
O 0.3000d0 0.3000d0 0.0
O -0.3000d0 -0.3000d0 0.0
O 0.8000d0 0.2000d0 1.47700
O -0.8000d0 -0.2000d0 -1.47700
Ti 0.0000d0 0.0000d0 0.0000
Ti 0.5000d0 0.5000d0 1.47700
end
nwpw
ewald_rcut 3
ewald_ncut 8
xc pbe96
end
Driver
clear
maxiter 500
end
set includestrss .true.
set nwpw:lcao_skip .false.
set nwpw:zero_forces .true.
set nwpw:cif_filename tio2SURFpbe963
task pspw optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.0
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2010
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = chemmacpro17.local
program = /Applications/nwchem/bin/nwchem
date = Thu Nov 4 15:40:43 2010
compiled = Thu_Sep_23_10:06:43_2010
source = /Users/d3p852/Documents/nwchem-6.0
nwchem branch = 6.0
input = tio2PW11.nw
prefix = tio2PW11.
data base = /Volumes/Work//tio2PW11.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 13107201 doubles = 100.0 Mbytes
stack = 13107201 doubles = 100.0 Mbytes
global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack)
total = 52428802 doubles = 400.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /Volumes/Work/
0 scratch = /Volumes/Scratch/
NWChem Input Module
-------------------
tio2PW surface
--------------
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 1.37670000 1.37670000 0.00000000
2 O 8.0000 3.21230000 3.21230000 0.00000000
3 O 8.0000 3.67120000 0.91780000 1.47700000
4 O 8.0000 0.91780000 3.67120000 -1.47700000
5 Ti 22.0000 0.00000000 0.00000000 0.00000000
6 Ti 22.0000 2.29450000 2.29450000 1.47700000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 4.589 0.000 0.000 >
a2=< 0.000 4.589 0.000 >
a3=< 0.000 0.000 0.529 >
a= 4.589 b= 4.589 c= 2.954
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 11.1
reciprocal lattice vectors in a.u.
b1=< 0.725 -0.000 0.000 >
b2=< -0.000 0.725 0.000 >
b3=< 0.000 0.000 6.283 >
Atomic Mass
-----------
O 15.994910
Ti 45.948000
XYZ format geometry
-------------------
6
geometry
O 1.37670000 1.37670000 0.00000000
O 3.21230000 3.21230000 0.00000000
O 3.67120000 0.91780000 1.47700000
O 0.91780000 3.67120000 -1.47700000
Ti 0.00000000 0.00000000 0.00000000
Ti 2.29450000 2.29450000 1.47700000
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
5 Ti | 1 O | 3.67920 | 1.94695
6 Ti | 1 O | 3.71572 | 1.96628
6 Ti | 2 O | 3.71572 | 1.96628
6 Ti | 3 O | 3.67920 | 1.94695
------------------------------------------------------------------------------
number of included internuclear distances: 4
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
5 Ti | 1 O | 6 Ti | 131.31
1 O | 6 Ti | 2 O | 82.62
1 O | 6 Ti | 3 O | 90.00
2 O | 6 Ti | 3 O | 90.00
------------------------------------------------------------------------------
number of included internuclear angles: 4
==============================================================================
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
tio2PW surface
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 1.0D-07
maximum number of steps (nptopt) = 500
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix =
-------------------
Energy Minimization
-------------------
Using diagonal initial Hessian
The initial hessian
1 2 3 4 5 6 7 8
3 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000
9 10 11 12 13 14 15 16
9 0.5000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12 0.0000 0.0000 0.0000 0.5000 0.0000 0.0000 0.0000 0.0000
15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.0000
17 18
18 0.0000 0.5000
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 1.37670000 1.37670000 0.00000000
2 O 8.0000 3.21230000 3.21230000 0.00000000
3 O 8.0000 3.67120000 0.91780000 1.47700000
4 O 8.0000 0.91780000 3.67120000 -1.47700000
5 Ti 22.0000 0.00000000 0.00000000 0.00000000
6 Ti 22.0000 2.29450000 2.29450000 1.47700000
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 0.000 0.000 0.000 >
a2=< 0.000 0.000 0.000 >
a3=< 0.000 0.000 0.529 >
a= 0.000 b= 0.000 c= 0.000
alpha= 0.000 beta= 0.000 gamma= 0.000
omega= 0.0
reciprocal lattice vectors in a.u.
b1=< NaN NaN 0.000 >
b2=< NaN NaN 0.000 >
b3=< 0.000 0.000 6.283 >
Atomic Mass
-----------
O 15.994910
Ti 45.948000
library name resolved from: environment
NWCHEM_NWPW_LIBRARY set to: </Applications/nwchem/usr.local.lib.nwchem/libraryps/>
library name resolved from: environment
NWCHEM_NWPW_LIBRARY set to: </Applications/nwchem/usr.local.lib.nwchem/libraryps/>
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassman/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Thu Nov 4 15:40:43 2010 <<<
================ input data ========================
Error: np > MIN(ngrid(2)*ngrid(3), (ngrid(1)/2+1)*ngrid(2), (ngrid(1)/2+1)*ngrid(3))
Error: np > ngrid(2)*ngrid(3)
Error: for the Hilbert decomposition the the number of processors must be in the range ( 1 ... 0 )
------------------------------------------------------------------------
D3dB_Init: Hilbert mapping error 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
39: task pspw optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section: No section for this category
0:0:D3dB_Init: Hilbert mapping error:: 0
(rank:0 hostname:chemmacpro17.local pid:19518):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0