Atoms missing from the geometry.

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Clicked A Few Times
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Posts 30
Here is a sample input file for a simulation I'm running. (Never mind the fact that the lattice parameters aren't right.)
title "Lithium--H_2 adsorption site optimization"
echo

permanent_dir .
scratch_dir   .

start lithium

memory 2500 mb

nwpw
  simulation_cell
    ngrid 32 32 128
  end
  mult 2
  ewald_rcut 3.0
  ewald_ncut 8
  xc pbesol
end

set nwpw:minimizer     2       # Grassman LMBFGS minimizer
set nwpw:cif_filename   li.opt  # create a CIF file containing optimization history
set nwpw:lcao_skip      .true.
set nwpw:kbpp_ray       .true.
set nwpw:kbpp_filter    .true.

geometry        center  noautosym       noautoz print
        system  crystal
                lat_a   7.01000
                lat_b   4.95682
                lat_c   39.91364
                alpha   90.0d0
                beta    90.0d0
                gamma   90.0d0
        end
        Li1     0.25000 0.00000 0.50000
        Li2     0.00000 0.50000 0.50000
        Li3     0.25000 0.50000 0.56209
        Li4     0.00000 0.00000 0.56209
        Li5     0.25000 0.00000 0.62419
        Li6     0.00000 0.50000 0.62419
        Li7     0.75000 0.00000 0.50000
        Li8     0.50000 0.50000 0.50000
        Li9     0.75000 0.50000 0.56209
        Li10    0.50000 0.00000 0.56209
        Li11    0.75000 0.00000 0.62419
        Li12    0.50000 0.50000 0.62419
        H1      0.25000 0.00000 0.65000
        H2      0.25000 0.74300 0.65000
end
task band energy ignore

The problem I am consistently running into is that when the geometry block is read, the first hydrogen atom is dropped out!
...
                             Geometry "geometry" -> ""
                             -------------------------
 
 Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)
 
  No.       Tag          Charge          X              Y              Z
 ---- ---------------- ---------- -------------- -------------- --------------
    1 Li1                  3.0000     1.75250000     0.00000000    19.95682000
    2 Li2                  3.0000     0.00000000     2.47841000    19.95682000
    3 Li3                  3.0000     1.75250000     2.47841000    22.43505791
    4 Li4                  3.0000     0.00000000     0.00000000    22.43505791
    5 Li5                  3.0000     1.75250000     0.00000000    24.91369495
    6 Li6                  3.0000     0.00000000     2.47841000    24.91369495
    7 Li7                  3.0000     5.25750000     0.00000000    19.95682000
    8 Li8                  3.0000     3.50500000     2.47841000    19.95682000
    9 Li9                  3.0000     5.25750000     2.47841000    22.43505791
   10 Li10                 3.0000     3.50500000     0.00000000    22.43505791
   11 Li11                 3.0000     5.25750000     0.00000000    24.91369495
   12 Li12                 3.0000     3.50500000     2.47841000    24.91369495
   13 H2                   1.0000     1.75250000     3.68291726    25.94386600
 
      Lattice Parameters 
...

Obviously, the simulation requires all the input atoms. How can I ensure that this atom isn't missing from the database? Thanks.

Clicked A Few Times
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Posts 30
I'm going to bump this in case it just got lost in the late-Friday-afternoon rush.

Forum Vet
Threads 10
Posts 1623
Don't use extra number on element label
Davis68,
If you drop the extra number (e.g. H1 becomes H, H2 becomes H), no atoms are dropped.
I do not see any reason why you need the extra number in the label, do you?
Edo

Clicked A Few Times
Threads 15
Posts 30
Unfortunately, on the system I'm using (NCSA Ember SGI Altix UV, NCSA-provided build of 6.0), it doesn't make any difference:
    1 Li1                  3.0000     1.75250000     0.00000000    19.95682000
    2 Li2                  3.0000     0.00000000     2.47841000    19.95682000
    3 Li3                  3.0000     1.75250000     2.47841000    22.43505791
    4 Li4                  3.0000     0.00000000     0.00000000    22.43505791
    5 Li5                  3.0000     1.75250000     0.00000000    24.91369495
    6 Li6                  3.0000     0.00000000     2.47841000    24.91369495
    7 Li7                  3.0000     5.25750000     0.00000000    19.95682000
    8 Li8                  3.0000     3.50500000     2.47841000    19.95682000
    9 Li9                  3.0000     5.25750000     2.47841000    22.43505791
   10 Li10                 3.0000     3.50500000     0.00000000    22.43505791
   11 Li11                 3.0000     5.25750000     0.00000000    24.91369495
   12 Li12                 3.0000     3.50500000     2.47841000    24.91369495
   13 H                    1.0000     1.75250000     3.68291726    25.94386600


Let me try it with something besides H and I'll let you know if that impacts it at all.
Edited On 7:20:15 AM PDT - Tue, Aug 21st 2012 by Davis68

Clicked A Few Times
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Posts 30
The dropped atom persists if I change the species to O, if I slightly move its location (by ~0.0001 A), if I add 1.0 to the internal coordinates to periodically slide it over, if I include it twice (both are ignored), and if I include a blank line between simulations. Is this likely to be a build error more than a database error, then?

Clicked A Few Times
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What is going on? If I change the order to put the atoms first, then one of the metal atoms is dropped. Any guesses?

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Try This
Not sure what's going on. The following worked for me on my mac, Try the following input deck.....It looks like your using a 64 bit compilation, did you include the "make 64_to_32" step in the compilation.



argument  1 = li-surface.nw



Contents

======================== echo of input deck ========================
title "Lithium--H_2 adsorption site optimization"
echo

permanent_dir ./perm
scratch_dir ./perm

start lithium

memory 1900 mb

nwpw
 mult 2
ewald_rcut 3.0
ewald_ncut 8
cutoff 30.0
xc pbesol
lmbfgs
end

set nwpw:cif_filename li.opt # create a CIF file containing optimization history
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.

geometry center noautosym noautoz print
       system  crystal
lat_a 7.01000
lat_b 4.95682
lat_c 39.91364
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Li1 0.25000 0.00000 0.50000
Li2 0.00000 0.50000 0.50000
Li3 0.25000 0.50000 0.56209
Li4 0.00000 0.00000 0.56209
Li5 0.25000 0.00000 0.62419
Li6 0.00000 0.50000 0.62419
Li7 0.75000 0.00000 0.50000
Li8 0.50000 0.50000 0.50000
Li9 0.75000 0.50000 0.56209
Li10 0.50000 0.00000 0.56209
Li11 0.75000 0.00000 0.62419
Li12 0.50000 0.50000 0.62419
H1 0.25000 0.00000 0.65000
H2 0.25000 0.74300 0.65000
end
task band energy
====================================================================


                                        



            Northwest Computational Chemistry Package (NWChem) 6.1.1
--------------------------------------------------------


                   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        = WE24397
program = nwchem
date = Tue Aug 21 10:51:57 2012

   compiled        = Sun_Aug_19_16:40:44_2012
source = /Users/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 22741
ga revision = 10078M
input = li-surface.nw
prefix = lithium.
data base = ./perm/lithium.db
status = startup
nproc = 4
time left = -1s



          Memory information
------------------

   heap     =   62259201 doubles =    475.0 Mbytes
stack = 62259201 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036802 doubles = 1900.0 Mbytes
verify = yes
hardfail = no


          Directory information
---------------------

 0 permanent = ./perm
0 scratch = ./perm




                               NWChem Input Module
-------------------


                    Lithium--H_2 adsorption site optimization
-----------------------------------------

 !!!!!!!!!  geom_3d NEEDS TESTING !!!!!!!!!! 


                            Geometry "geometry" -> ""
-------------------------

Output coordinates in angstroms (scale by  1.889725989 to convert to a.u.)

 No.       Tag          Charge          X              Y              Z
---- ---------------- ---------- -------------- -------------- --------------
1 Li1 3.0000 1.75250000 0.00000000 19.95682000
2 Li2 3.0000 0.00000000 2.47841000 19.95682000
3 Li3 3.0000 1.75250000 2.47841000 22.43505791
4 Li4 3.0000 0.00000000 0.00000000 22.43505791
5 Li5 3.0000 1.75250000 0.00000000 24.91369495
6 Li6 3.0000 0.00000000 2.47841000 24.91369495
7 Li7 3.0000 5.25750000 0.00000000 19.95682000
8 Li8 3.0000 3.50500000 2.47841000 19.95682000
9 Li9 3.0000 5.25750000 2.47841000 22.43505791
10 Li10 3.0000 3.50500000 0.00000000 22.43505791
11 Li11 3.0000 5.25750000 0.00000000 24.91369495
12 Li12 3.0000 3.50500000 2.47841000 24.91369495
13 H1 1.0000 1.75250000 0.00000000 25.94386600
14 H2 1.0000 1.75250000 3.68291726 25.94386600

     Lattice Parameters 
------------------

     lattice vectors in angstroms (scale by  1.889725989 to convert to a.u.)

     a1=<   7.010   0.000   0.000 >
a2=< 0.000 4.957 0.000 >
a3=< 0.000 0.000 39.914 >
a= 7.010 b= 4.957 c= 39.914
alpha= 90.000 beta= 90.000 gamma= 90.000
omega= 1386.9

     reciprocal lattice vectors in a.u.

     b1=<   0.474   0.000  -0.000 >
b2=< -0.000 0.671 -0.000 >
b3=< 0.000 0.000 0.083 >

     Atomic Mass 
-----------

     Li1                7.016000
Li2 7.016000
Li3 7.016000
Li4 7.016000
Li5 7.016000
Li6 7.016000
Li7 7.016000
Li8 7.016000
Li9 7.016000
Li10 7.016000
Li11 7.016000
Li12 7.016000
H1 1.007825
H2 1.007825


==============================================================================
                               internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
13 H1 | 5 Li5 | 1.94674 | 1.03017
------------------------------------------------------------------------------
number of included internuclear distances: 1
==============================================================================



         **********************************************************
* *
* NWPW BAND Calculation *
* *
* [(bundled Grassman/Stiefel manifold implementation)] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #1.10 01/31/03 *
* *
* A pseudopotential plane-wave band structure program *
* with Brillouin zone sampling for optimizing crystals, *
* slabs, and polymers. Developed by Eric J. Bylaska *
* , Edoardo Apra, and Patrick Nichols. *
* *
**********************************************************
>>> JOB STARTED AT Tue Aug 21 10:51:57 2012 <<<
================ input data ========================

pseudopotential is not correctly formatted:Li.cpp                                            

Generated formatted_filename: ./perm/Li.cpp
- Spline fitted, nray=26465 -
- filtered -

pseudopotential is not correctly formatted:H.cpp                                             

Generated formatted_filename: ./perm/H.cpp
- Spline fitted, nray=26465 -
- filtered -
Error reading psi - bad grid
nfft : 28 20 160
ngrid: 48 36 270
Error reading psi - bad grid
nfft : 28 20 160
ngrid: 48 36 270
Error reading psi - bad grid

Grid is being converted:
------------------------

To turn off automatic grid conversion:

set nwpw:psi_nogrid .false.

old_filename: lithium.movecs                                    
new_filename: lithium.movecs
converting  : 28x 20x160 --> 48x 36x270
converting .... psi: 1 spin: 1 nb: 1
converting .... psi: 2 spin: 1 nb: 1
converting .... psi: 3 spin: 1 nb: 1
converting .... psi: 4 spin: 1 nb: 1
converting .... psi: 5 spin: 1 nb: 1
converting .... psi: 6 spin: 1 nb: 1
converting .... psi: 7 spin: 1 nb: 1
converting .... psi: 1 spin: 2 nb: 1
converting .... psi: 2 spin: 2 nb: 1
converting .... psi: 3 spin: 2 nb: 1
converting .... psi: 4 spin: 2 nb: 1
converting .... psi: 5 spin: 2 nb: 1
converting .... psi: 6 spin: 2 nb: 1
converting .... psi: 7 spin: 2 nb: 1

input psi filename:./perm/lithium.movecs

number of processors used:               4
processor grid  : 4 x 1 x 1
parallel mapping  : 2d hilbert

options:
boundary conditions = periodic (version3)
electron spin = unrestricted
exchange-correlation = PBEsol (White and Bird) parameterization

elements involved in the cluster:
1: Li core charge: 1.0 lmax=1
comment  : Hamann pseudopotential
pseudpotential type  : 0
highest angular component  : 1
local potential used  : 1
number of non-local projections: 1
cutoff = 1.869 1.869
2: H core charge: 1.0 lmax=1
comment  : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type  : 0
highest angular component  : 1
local potential used  : 1
number of non-local projections: 1
cutoff = 0.800 0.800

total charge:   0.000

atomic composition:
Li  : 12 H  : 2

number of electrons: spin up=    7.00  spin down=    7.00 (fourier space)
number of orbitals: spin up= 7 spin down= 7 (fourier space)

supercell:
lattice: a1=< 13.247 0.000 0.000 >
a2=< 0.000 9.367 0.000 >
a3=< 0.000 0.000 75.426 >
reciprocal: b1=< 0.474 0.000 -0.000 >
b2=< -0.000 0.671 -0.000 >
b3=< 0.000 0.000 0.083 >

     lattice:    a=  13.247    b=   9.367     c=  75.426
alpha= 90.000 beta= 90.000 gamma= 90.000
volume : 9359.2
ewald summation: cut radius= 3.00 and 8
madelung=-3.83603996

brillouin zone:
number of zone points: 1
weight= 1.000 ks=< 0.000 0.000 0.000 >, k=< 0.000 0.000 0.000>

computational grids:
density cutoff= 60.000 fft= 48x 36x 270( 207761 waves 51940 per task)
wavefnc 1 cutoff= 30.000 fft= 48x 36x 270( 73475 waves 18368 per task)

technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )



energy calculation



         ======== bundled Grassmann lmbfgs iteration ========
    >>>  ITERATION STARTED AT Tue Aug 21 10:55:22 2012  <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4153325207E+01 -0.25862E-06 0.43139E-04
20 -0.4153326499E+01 -0.87984E-07 0.51668E-07
*** tolerance ok. iteration terminated.
>>> ITERATION ENDED AT Tue Aug 21 10:55:57 2012 <<<


         =============  summary of results  =================

number of electrons: spin up=    7.00000  down=    7.00000 (real space)

total     energy    :  -0.4153326499E+01 (   -0.29667E+00/ion)
total orbital energy: -0.2544232486E+01 ( -0.18173E+00/electron)
hartree energy  : 0.3953667394E+02 ( 0.28240E+01/electron)
exc-corr energy  : -0.2748596568E+01 ( -0.19633E+00/electron)
ion-ion energy  : 0.3710415440E+02 ( 0.26503E+01/ion)

K.S. kinetic energy :   0.2635128141E+01 (    0.18822E+00/electron)
K.S. V_l energy  : -0.8108210264E+02 ( -0.57916E+01/electron)
K.S. V_nl energy  : 0.4014162261E+00 ( 0.28673E-01/electron)
K.S. V_Hart energy  : 0.7907334788E+02 ( 0.56481E+01/electron)
K.S. V_xc energy  : -0.3572022095E+01 ( -0.25514E+00/electron)
K.S. V_so energy  : 0.0000000000E+00 ( 0.00000E+00/electron)
Virial Coefficient  : -0.1965506173E+01

Brillouin zone point:      1
weight= 1.000000
k =< 0.000 0.000 0.000> . <b1,b2,b3>
=< 0.000 0.000 0.000>

orbital energies:
-0.1203746E+00 ( -3.276eV) occ=1.000 -0.1154472E+00 ( -3.142eV) occ=1.000
-0.1285992E+00 ( -3.499eV) occ=1.000 -0.1256016E+00 ( -3.418eV) occ=1.000
-0.1435127E+00 ( -3.905eV) occ=1.000 -0.1455777E+00 ( -3.961eV) occ=1.000
-0.1473091E+00 ( -4.009eV) occ=1.000 -0.1470524E+00 ( -4.002eV) occ=1.000
-0.1825473E+00 ( -4.967eV) occ=1.000 -0.1871901E+00 ( -5.094eV) occ=1.000
-0.2265442E+00 ( -6.165eV) occ=1.000 -0.2279035E+00 ( -6.202eV) occ=1.000
-0.3363472E+00 ( -9.153eV) occ=1.000 -0.3102258E+00 ( -8.442eV) occ=1.000

Total BAND energy   :  -0.4153326499E+01


Spin Contamination


<Sexact^2> =    0.0000000000000000     
= 1.4506946941619141


Writing Crystallographic Information File:./perm/li.opt.cif
- cell not shifted (nwpw:cif_shift_cell .false.)

output psi filename:./perm/lithium.movecs


Timing


cputime in seconds
 prologue    :   0.205288E+03
main loop  : 0.348505E+02
epilogue  : 0.812376E+00
total  : 0.240951E+03
cputime/step: 0.792057E+00 ( 44 evalulations, 20 linesearches)


Time spent doing total step
 FFTs                       :   0.607224E+01  0.138006E+00
dot products  : 0.445757E+01 0.101308E+00
geodesic  : 0.278632E+01 0.633255E-01
ffm_dgemm  : 0.000000E+00 0.000000E+00
fmf_dgemm  : 0.000000E+00 0.000000E+00
m_diagonalize  : 0.000000E+00 0.000000E+00
- m_tredq  : 0.000000E+00 0.000000E+00
- m_tredq_houseq  : 0.000000E+00 0.000000E+00
- m_tredq_houseq_dgemm: 0.000000E+00 0.000000E+00
- m_tredq_dgemm1  : 0.000000E+00 0.000000E+00
- m_getdiags  : 0.000000E+00 0.000000E+00
- m_tqliq  : 0.000000E+00 0.000000E+00
- m_eigsrt  : 0.000000E+00 0.000000E+00
exchange correlation  : 0.109804E+02 0.249556E+00
local pseudopotentials  : 0.212901E-01 0.483865E-03
non-local pseudopotentials : 0.204364E+01 0.464464E-01
hartree potentials  : 0.546095E-01 0.124113E-02
ion-ion interaction  : 0.416920E-01 0.947546E-03
structure factors  : 0.142439E+00 0.323725E-02
phase factors  : 0.000000E+00 0.000000E+00
masking and packing  : 0.239252E+01 0.543754E-01
queue fft  : 0.138038E+02 0.313722E+00
queue fft (serial)  : 0.355017E+01 0.806858E-01
queue fft (message passing): 0.960439E+01 0.218282E+00
HFX potential  : 0.000000E+00 0.000000E+00
qmmm LJ  : 0.000000E+00 0.000000E+00
qmmm residual Q  : 0.000000E+00 0.000000E+00

    >>>  JOB COMPLETED     AT Tue Aug 21 10:55:58 2012  <<<

Task  times  cpu:      232.3s     wall:      241.0s


                               NWChem Input Module
-------------------


Summary of allocated global arrays


 No active global arrays



                        GA Statistics for process    0
------------------------------

      create   destroy   get      put      acc     scatter   gather  read&inc
calls: 0 0 0 0 0 0 0 0
number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes total: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 0 bytes

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 284 24
current total bytes 0 0
maximum total bytes 148509360 34484616
maximum total K-bytes 148510 34485
maximum total M-bytes 149 35


                                    CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:

                M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018

                             AUTHORS & CONTRIBUTORS
----------------------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma,
M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond,
J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols,
R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen,
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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell,
D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan,
K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe,
B. 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. Wong, Z. Zhang.

Total times  cpu:      232.3s     wall:      241.0s

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Posts 46
better input deck
title "Lithium--H_2 adsorption site optimization"
echo

permanent_dir ./perm
scratch_dir ./perm

start lithium

memory 1900 mb

nwpw
 mult 2
ewald_rcut 3.0
ewald_ncut 8
cutoff 2.0
xc pbesol
lmbfgs
end

set nwpw:cif_filename li.opt # create a CIF file containing optimization history
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.

geometry center noautosym noautoz print
       system  crystal
lat_a 7.01000
lat_b 4.95682
lat_c 39.91364
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Li1 0.25000 0.00000 0.50000
Li2 0.00000 0.50000 0.50000
Li3 0.25000 0.50000 0.56209
Li4 0.00000 0.00000 0.56209
Li5 0.25000 0.00000 0.62419
Li6 0.00000 0.50000 0.62419
Li7 0.75000 0.00000 0.50000
Li8 0.50000 0.50000 0.50000
Li9 0.75000 0.50000 0.56209
Li10 0.50000 0.00000 0.56209
Li11 0.75000 0.00000 0.62419
Li12 0.50000 0.50000 0.62419
H1 0.25000 0.00000 0.65000
H2 0.25000 0.74300 0.65000
end
task pspw energy

nwpw; cutoff 10.0; end
task pspw energy

nwpw; cutoff 30.0; end
task pspw energy


task band energy

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The problem persists with your input deck. Like I said, it's an NCSA-supplied build, so I don't know the flags used in compiling it.

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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email sent to NCSA
Sudhakar,

We've been getting questions from one your users using NWChem. It looks like to me that nwchem isn't compiled right on your machine. If you have a chance can you take a look.

Thanks
Eric Bylaska


http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id544

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Sudhakar says you can contact him
Eric:
Could you please forward the question or ask the user to contact me. Which machine is being referring to here.

Thanks,
Sudhakar.


Original Message-----
From: Bylaska, Eric J [1]
Sent: Wednesday, August 22, 2012 1:30 PM
To: spamidig@ncsa.illinois.edu
Subject: Problem with nwchem at NCSA


Sudhakar,

We've been getting questions from one your users using NWChem. It looks like to me that nwchem isn't compiled right on your machine. If you have a chance can you take a look.

Thanks
Eric Bylaska


http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id544


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