Dear All
the input file is
===
memory stack 1500 mb heap 1000 mb global 1000 mb
start ammonia
geometry noautoz nocenter
n 0.0000 0.0000 0.0000
h 0.0000 -0.9377 -0.3816
h 0.8121 0.4689 -0.3816
h -0.8121 0.4689 -0.3816
end
basis
end
dft
XC slater pw91lda
vectors output ammonia.movecs
end
task dft
dplot
TITLE DENSITY
vectors ammonia.movecs
LimitXYZ units bohr
-6.0 6.0 200
-6.0 6.0 200
-6.0 6.0 200
spin total
gaussian
output density.cube
end
task dplot
==
the output of the run upto the
point where the
"output coordinates" are given is
==========
argument 1 = ammonia.nw
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2017
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 = braunm-Latitude-5590
program = nwchem
date = Mon Feb 25 11:20:07 2019
compiled = Fri_Aug_10_20:13:27_2018
source = /build/nwchem-UgfcOn/nwchem-6.8+47+gitdf6c956
nwchem branch = 6.8
nwchem revision = v6.8-47-gdf6c956
ga revision = ga-5.6.3
use scalapack = T
input = ammonia.nw
prefix = ammonia.
data base = ./ammonia.db
status = startup
nproc = 1
time left = -1s
Memory information
------------------
heap = 131071994 doubles = 1000.0 Mbytes
stack = 196607999 doubles = 1500.0 Mbytes
global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
total = 458751993 doubles = 3500.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = .
0 scratch = .
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
C3V symmetry detected
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 n 7.0000 0.00000000 0.00000000 0.06776231
2 h 1.0000 0.66307724 0.66307724 -0.31383769
3 h 1.0000 -0.90578035 0.24270311 -0.31383769
4 h 1.0000 0.24270311 -0.90578035 -0.31383769
=============
Thus nwchem does recenter the molecule inspite of the keyword 'nocenter'
Thus I cannot compare the density with the density resulting from my finite element code.
Regards
Moritz
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