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Nathan Keilbart
Jul 13, 2021, 7:47:50 PM7/13/21
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Hello everyone,
I have been computing several material properties from DFT calculations as shown below in my input file. I have attempted this on v7 and v7.0.2 but both have troubles computing the electron density on this structure and several others. They are able to output the electrostatic potential which is the previous task. When I increase the number of grid points it is successful. I can make a larger grid work but had set the size to report values every 0.1 Å and have completed quite a few calculations so would be best if I can get these to be the same.
The error message I am receiving states:
------------------------------------------------------------------------
hnd_elpmap_gr: eden ma failed 4
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current input line :
105: task dft property
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------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
hnd_elpmap_gr: eden ma failed 4
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
105: task dft property
------------------------------------------------------------------------
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at
https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
My input file is as follows:
title nwchem
permanent_dir ./permanent
scratch_dir ./scratch
start nwchem
geometry units angstrom nocenter noautosym noautoz
C 4.46457438 2.33753763 3.76353371
C 4.18233479 1.56026226 2.73397155
C 3.90857797 0.81142123 1.74633709
C 3.69106727 -0.01036160 0.72372081
C 2.57517615 -0.03643800 -0.23192676
C 2.59292447 -1.01301150 -1.17166964
C 1.49930098 0.95930568 -0.17517928
N 1.62415151 2.17237265 0.48930052
C 0.50491732 2.90013479 0.26156660
N -0.36043059 2.24469917 -0.48774189
C 0.23660490 1.04039132 -0.76121674
N -0.43777338 0.08251728 -1.53881646
C -1.11042106 0.46307560 -2.67271883
C -1.70112165 -0.46541625 -3.46872113
C -1.44294500 -1.84928168 -3.14144312
N -0.91612016 -2.26523343 -2.04007394
C -0.74662424 -1.26309659 -0.98125880
C -1.96325445 -1.25159137 -0.06565495
C -2.73732914 -0.15738784 0.17564069
N -3.82827355 -0.26397907 0.98949934
C -3.85436759 -1.36863299 1.94816459
N -3.41255005 -2.62166292 1.34806021
C -2.48172222 -2.50848625 0.46429948
H 3.81334232 3.15545309 4.06038265
H 5.36179260 2.18145417 4.35660622
H 4.43839547 -0.78605718 0.55452597
H 3.39205500 -1.74620027 -1.18428655
H 1.82920931 -1.10308153 -1.93331414
H 2.40977651 2.42367756 1.07309034
H 0.36158754 3.89174288 0.66702205
H -1.08413410 1.52396445 -2.89761622
H -2.19956027 -0.18205775 -4.38632684
H -1.64306290 -2.60763740 -3.90268025
H 0.13304904 -1.56174975 -0.40065836
H -2.56093647 0.80806738 -0.28668921
H -4.35487778 0.56821921 1.20433537
H -3.20618928 -1.14993233 2.82188142
H -4.87891938 -1.48016827 2.31705368
H -2.09822425 -3.43283136 0.02899880
end
basis noprint
* library 6-31G**
end
dft
direct
grid fine
xc B3LYP
tolerances tight
maxiter 500
mult 1
end
driver
default
maxiter 150
xyz geom
end
task dft optimize
basis noprint
* library 6-311++G(2d,2p)
end
dft
direct
grid fine
xc B3LYP
tolerances tight
maxiter 500
mult 1
end
task dft energy
property
esp
grid rmin -8.0 -8.0 -9.0 rmax 8.0 8.0 9.0 ngrid 161 161 181 output esp.cube
end
task dft property
property
electrondensity
grid rmin -8.0 -8.0 -9.0 rmax 8.0 8.0 9.0 ngrid 161 161 181 output eld.cube
end
task dft property
permanent_dir ./permanent
scratch_dir ./scratch
start nwchem
geometry units angstrom nocenter noautosym noautoz
C 4.46457438 2.33753763 3.76353371
C 4.18233479 1.56026226 2.73397155
C 3.90857797 0.81142123 1.74633709
C 3.69106727 -0.01036160 0.72372081
C 2.57517615 -0.03643800 -0.23192676
C 2.59292447 -1.01301150 -1.17166964
C 1.49930098 0.95930568 -0.17517928
N 1.62415151 2.17237265 0.48930052
C 0.50491732 2.90013479 0.26156660
N -0.36043059 2.24469917 -0.48774189
C 0.23660490 1.04039132 -0.76121674
N -0.43777338 0.08251728 -1.53881646
C -1.11042106 0.46307560 -2.67271883
C -1.70112165 -0.46541625 -3.46872113
C -1.44294500 -1.84928168 -3.14144312
N -0.91612016 -2.26523343 -2.04007394
C -0.74662424 -1.26309659 -0.98125880
C -1.96325445 -1.25159137 -0.06565495
C -2.73732914 -0.15738784 0.17564069
N -3.82827355 -0.26397907 0.98949934
C -3.85436759 -1.36863299 1.94816459
N -3.41255005 -2.62166292 1.34806021
C -2.48172222 -2.50848625 0.46429948
H 3.81334232 3.15545309 4.06038265
H 5.36179260 2.18145417 4.35660622
H 4.43839547 -0.78605718 0.55452597
H 3.39205500 -1.74620027 -1.18428655
H 1.82920931 -1.10308153 -1.93331414
H 2.40977651 2.42367756 1.07309034
H 0.36158754 3.89174288 0.66702205
H -1.08413410 1.52396445 -2.89761622
H -2.19956027 -0.18205775 -4.38632684
H -1.64306290 -2.60763740 -3.90268025
H 0.13304904 -1.56174975 -0.40065836
H -2.56093647 0.80806738 -0.28668921
H -4.35487778 0.56821921 1.20433537
H -3.20618928 -1.14993233 2.82188142
H -4.87891938 -1.48016827 2.31705368
H -2.09822425 -3.43283136 0.02899880
end
basis noprint
* library 6-31G**
end
dft
direct
grid fine
xc B3LYP
tolerances tight
maxiter 500
mult 1
end
driver
default
maxiter 150
xyz geom
end
task dft optimize
basis noprint
* library 6-311++G(2d,2p)
end
dft
direct
grid fine
xc B3LYP
tolerances tight
maxiter 500
mult 1
end
task dft energy
property
esp
grid rmin -8.0 -8.0 -9.0 rmax 8.0 8.0 9.0 ngrid 161 161 181 output esp.cube
end
task dft property
property
electrondensity
grid rmin -8.0 -8.0 -9.0 rmax 8.0 8.0 9.0 ngrid 161 161 181 output eld.cube
end
task dft property
Please let me know if there is any other information I can provide. Thanks.
Nathan
-----------------------------------------------------------------------------------
Nathan Keilbart, PhD
Postdoctoral Research Scientist, Quantum Simulations Group
Lawrence Livermore National Laboratory
(925) 423-6620
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Edoardo Aprà
Jul 13, 2021, 10:44:42 PM7/13/21
to NWChem Forum
This is a memory error https://nwchemgit.github.io/Memory.html
The following input line should fix your problem
memory stack 1500 mb heap 200 mb global 500 mb
Nathan Keilbart
Jul 14, 2021, 1:16:17 PM7/14/21
to NWChem Forum
Thanks this has solved my issue. I'll look more into optimizing this setting for my server.
Edoardo Aprà
Jul 14, 2021, 1:48:17 PM7/14/21
to NWChem Forum
You might want to use the faster dplot module for electron density maps https://nwchemgit.github.io/DPLOT.htm
Nathan Keilbart
Jul 23, 2021, 1:02:05 PM7/23/21
to NWChem Forum
Sorry for the delayed response. I had been using DPLOT to get the electron density but didn't find a way to control the grid size of the resulting cube file. I need to make sure that it is similar to the local potential cube file to do some analysis. If there is a way to control grid size in DPLOT I would be happy to use it as it is much faster from what I saw. Thanks.
Edoardo Aprà
Jul 23, 2021, 6:10:47 PM7/23/21
to NWChem Forum
This is an input where the EPS and DPLOT grids are pretty close. Please not the different definition of grid points.
property
esp
grid rmin -4. -4. -5.704 rmax 4.000 4.000 5.704 ngrid 20
end
task dft property
dplot
LimitXYZ
-4.000 4.000 19
-4.000 4.000 19
-5.704 5.704 19
gaussian
output dplot.cube
end
task dplot
esp
grid rmin -4. -4. -5.704 rmax 4.000 4.000 5.704 ngrid 20
end
task dft property
dplot
LimitXYZ
-4.000 4.000 19
-4.000 4.000 19
-5.704 5.704 19
gaussian
output dplot.cube
end
task dplot
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