Dear Users,
I am totally new to GULP, and am currently using it to reparameterize the UFF4MOF force field under certain pressure. the MOF is HKUST-1, and 6 atoms in the asymmetric unit.
The observables are the experimental volume, bond and angle. I followed the example 73 to prepare my input file, and I got this error:
!! ERROR : Incorrect potential coefficient input
!! : Error is apparently on line 81
!!!
Program terminated by processor 0 in potword21
all parts of the interatomic potentials (LJ, bond, angle, dihedral and improper) need to be fitted. here is just a test input file to make GULP run properly. below is my input file:
#---------------------------------------------------------------
fit conp molecule
cell
26.3 26.3 26.3 90.0 90.0 90.0
Fractional coordinates
fractional
Cu core 0.71480 0.28520 0.5000
O core 0.68296 0.24335 0.44768
C1 core 0.69985 0.13474 0.36526
H core 0.7287 0.1202 0.3798
C2 core 0.67809 0.17809 0.38673
C3 core 0.70348 0.20348 0.43100
space
225
anisotropic_pressure 0.00010132 0.00010132 0.00010132 0.00010132 &
0.00010132 0.00010132 # unit: GPa 1 atm = 0.00010132 GPa
observables
volume
18199.0 # unit: Angstroms**3
fbond
1 2 1.951 # Cu-O Angstroms
fbond
1 1 2.619 # Cu-Cu
fbond
5 6 1.499 # C2-C3
fbond
2 6 1.258 # C3-O
fbond
3 4 0.932 # C1-H1
fbond
3 5 1.395 # C1-C2
fangle
1 2 6 122.14 # Cu-O-C3
fangle
5 6 2 116.80 #C2-C3-O1
fangle
3 5 6 119.71 # C1-C2-C3
fangle
5 3 4 120.22 # C2-C1-H
fangle
1 1 2 84.52 # Cu-Cu-O
fangle
2 1 2 89.71 # O-Cu-O
fangle
2 6 2 126.39 # O-C3-O
fangle
5 3 5 119.56 # C2-C1-C2
end
epsilon kcal
O 0.060000 3.118146 1 0 # All below parameters need to be fitted, do it one by one
Cu 0.005000 3.113691 0 0
C1 0.105000 3.430851 0 0
C2 0.105000 3.430851 0 0
C3 0.105000 3.430851 0 0
H 0.044000 2.571134 0 0
lennard epsilon geometric kcal all 0.0 12.0
harm inter bond ##(THIS IS LINE 81, WHERE ERROR OCCURS)##
Cu O 221.999373 2.029549 0.0 # O-Cu
O C3 714.557442 1.269010 0.0 # O C3
Cu Cu 70.296579 3.032715 0.0 # Cu Cu
C1 H 357.440381 1.081418 0.0 # C H
C1 C2 462.655054 1.379256 0.0 # C1-C2
C2 C3 391.669513 1.458000 0.0 # C2-C3
three cosine kcal
Cu O C3 77.210179 0 0 # Cu-O-C3
O Cu O 111.434476 0 0 # O-Cu-O
Cu Cu O 52.958227 0 0 # Cu-Cu-O
C2 C1 H 57.289016 0 0 # C2-C1-H
C1 C2 C3 111.297508 0 0 # C1-C2-C3
C2 C1 C2 102.183280 0 0 # C2-C1-C2
O C3 O 206.778426 0 0 # O-C3-O
C2 C3 O 137.714246 0 0 #C2-C3-O1
uff4 bond kcal
Cu O C3 O 6.737110 2 10.0 10.0 10.0 10.0 0
H C1 C2 C3 3.368555 2 10.0 10.0 10.0 10.0 0
C1 C2 C3 O 1.250000 2 10.0 10.0 10.0 10.0 0
uffoop bond kcal
H C1 C2 C3 2.000000 1.000000 -1.000000 10.0 10.0 10.0
print fit
print final
output xyz
output forcefield
#---------------------------------------------------------------
I also tried to add this part in the middle, but got the same error:
Species
Cu core Cu4+2
O core O_2
C1 core C_R
C2 core C_R
C3 core C_R
H core H_
library …/gulp/gulp-6.2/Libraries/uff4mof
Can anyone give me some suggestions about why the error occurred in the line “harm inter bond” and how to fix it?
Thank you in advance.
wang