From NWChem
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| 11:45:51 AM PDT - Tue, Jul 22nd 2014 |
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Greetings,
I am running calculations on Pd Ni clusters using dft XC b3lyp ECP Lan2dz in an attempt to generate homo lumo/orbital data in Gaussian cube file. I continue to get the error : DPlot: movecs_read_header failed
I have tried changing different parameters and I get the same error. Does anyone have any Suggestions? Thanks!
My input file is below:
======================== echo of input deck ========================
title "Pd3Ni5 cluster in GaussCube format"
start Pd3Ni5
permanent_dir /student/chemistry/shenna/MODEL/Pd3Ni5/M01/GaussCube/tmp
scratch_dir /student/chemistry/shenna/MODEL/Pd3Ni5/M01/GaussCube/tmp
echo
geometry noautosym units angstrom
Pd 0.04916736 0.63960484 2.18053262
Pd 0.66028642 -0.04844189 -0.11078810
Pd 2.15213374 1.64122082 0.96135531
Ni -0.27383245 2.41365610 0.31348561
Ni 0.73781832 3.11606076 2.54212388
Ni 2.21483872 -0.76942633 1.90641292
Ni 2.18317953 1.23950292 3.51545779
Ni 1.42109802 2.02011567 -1.48122210
end
ecce_print /student/chemistry/shenna/MODEL/Pd3Ni5/M01/GaussCube/ecce.out
basis
Pd library "LANL2DZ_ECP"
Ni library "LANL2DZ_ECP"
end
ecp
Pd library "LANL2DZ_ECP"
Ni library "LANL2DZ_ECP"
end
dft
xc b3lyp
iterations 999
vectors output fragment Pd3Ni5_M01.movecs
end
dplot
TITLE HOMO
vectors fragment Pd3Ni5_M01.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output Pd3Ni5_M01.cube
end
task dft
task dplot
_____________________________________________________________________________
The error reads
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -5.66918 5.66918 10
Y -5.66918 5.66918 10
Z -5.66918 5.66918 10
Total number of grid points = 1331
1-st set of MOs : fragment
2-nd set of MOs : Pd3Ni5_M01.movecs
Output is written to : Pd3Ni5_M01.cube
Type of picture : CHARGE DENSITY
Format used : Gaussian9x Cube
Spin : TOTAL
The density is computed using all orbitals
The density is computed on the specified grid
The density is computed as Rho = Rho(1) - Rho(2)
movecs_read_header: failed to open
/student/chemistry/shenna/MODEL/Pd3Ni5/M01/GaussCube/tmp/Pd3Ni5_M01.movecs
IERR = 29
DPlot: movecs_read_header failed 2
------------------------------------------------------------------------
DPlot: movecs_read_header failed 2
------------------------------------------------------------------------
This error has not yet been assigned to a category
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:
No section for this category
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 3:23:54 PM PDT - Tue, Jul 22nd 2014 |
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Please remove the keyword "fragment" from your vectors input lines as shown below
dft
xc b3lyp
iterations 999
vectors output Pd3Ni5_M01.movecs
end
dplot
TITLE HOMO
vectors Pd3Ni5_M01.movecs
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output Pd3Ni5_M01.cube
end
task dft
task dplot
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