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| 8:57:51 AM PST - Wed, Dec 4th 2013 |
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Hello,
I am new to NWChem and DFT in general. I have a few problems for which I could not find a solution for in the documentation so I will describe what I did.
First of all, I'm trying to calculate the polarizability of a syndiotactic propylene crystal using dft. When I try to specify the symmetry of the crystal via "symmetry group C222_1", I get the following error: "geom_sym_input: unknown group name/number 0" If I remove "symmetry group C222_1", the job runs to completion.
Please let me know if anything seems amiss.
1) I took a crystal structure of syndiotactic propylene from Materials Studio, where the x,y,z coordinates are given as:
C 0.884500027 0.924000025 2.848999977
C 1.769000053 1.853600025 1.783400059
H 0.225173337 1.580096666 3.508109582
H 1.129718038 2.098876071 0.871940722
H 2.695135617 1.276352088 1.453767395
H 2.086685077 2.820935289 2.296175517
C 0.000000000 0.056000002 1.850000000
C 1.754500031 0.000000000 3.700000000
The a_lat, b_lat, c_lat, alpha, beta, gamma are 14.5000 5.6000 7.4000 90.0000 90.0000 90.0000, respectively. The polymer crystal belongs to the C222_1 space group.
2) I want to use periodic boundary conditions in 3 dimensions. From the documentation, this can be achieved by stating "system crystal", where I need to convert the x,y,z coordinates into fractional coordinates:
C 6.10000119999999993E-002 0.16500002100000000 0.38499999000000001
C 0.12200001600000000 0.33100000000000002 0.24100001200000001
H 1.55292109999999994E-002 0.28216016300000002 0.47406884999999999
H 7.79115999999999975E-002 0.37479928099999998 0.11782982900000000
H 0.18587142200000001 0.22792002600000000 0.19645506099999999
H 0.14390933500000000 0.50373846300000003 0.31029397199999997
C 5.99999999999999996E-009 1.00000160000000005E-002 0.25000000000000000
C 0.12100000700000001 2.90000000000000016E-008 0.50000000000000000
3) I tried to specify the space group using ""symmetry group C222_1" under the geometry units angstrom.
The complete input file is as follows:
start s-prop-cry-1
geometry units angstrom
symmetry C222_1
C 6.10000119999999993E-002 0.16500002100000000 0.38499999000000001
C 0.12200001600000000 0.33100000000000002 0.24100001200000001
H 1.55292109999999994E-002 0.28216016300000002 0.47406884999999999
H 7.79115999999999975E-002 0.37479928099999998 0.11782982900000000
H 0.18587142200000001 0.22792002600000000 0.19645506099999999
H 0.14390933500000000 0.50373846300000003 0.31029397199999997
C 5.99999999999999996E-009 1.00000160000000005E-002 0.25000000000000000
C 0.12100000700000001 2.90000000000000016E-008 0.50000000000000000
system crystal
lat_a 14.500000
lat_b 5.5999999
lat_c 7.4000001
alpha 90.000000
beta 90.000000
gamma 90.000000
end
end
basis
H library 6-31g*
C library 6-31g*
end
dft
mult 1
XC pbe0
end
property
response 1 0
velocity
end
title "s-prop-cry-1 polarizability calculation"
task dft property
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