Hello!
I’m trying to use ReaxFF potential for Si/O/H from here https://pubs.acs.org/doi/suppl/10.1021/acs.jpca.9b01481/suppl_file/jp9b01481_si_001.pdf, but I’m getting an error: ERROR on proc 0: Not a valid floating-point number: ‘alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.’ (src/REAXFF/reaxff_ffield.cpp:588)
Last command: pair_coeff * * FogartySi-O-H.ff Si O
Everything seems to be ok with the file. Please help me understand the nature of the problem
Reactive MD-force field: Si/O/H force field 2010
39 ! Number of general parameters
50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter
26.5405 !Valency angle conjugation parameter
1.7224 !Triple bond stabilisation parameter
6.8702 !Triple bond stabilisation parameter
12.1176 !Undercoordination parameter
13.3056 !Undercoordination parameter
-70.5044 !Triple bond stabilization energy
0.0000 !Lower Taper-radius
10.0000 !Upper Taper-radius
2.8793 !Not used
33.8667 !Valency undercoordination
6.0891 !Valency angle/lone pair parameter
1.0563 !Valency angle
2.0384 !Valency angle parameter
6.1431 !Not used
6.9290 !Double bond/angle parameter
0.3989 !Double bond/angle parameter: overcoord
3.9954 !Double bond/angle parameter: overcoord
-2.4837 !Not used
5.7796 !Torsion/BO parameter
10.0000 !Torsion overcoordination
1.9487 !Torsion overcoordination
-1.2327 !Conjugation 0 (not used)
2.1645 !Conjugation 1.5591 !vdWaals shielding
0.1000 !Cutoff for bond order (*100)
2.1365 !Valency angle conjugation parameter
0.6991 !Overcoordination parameter
50.0000 !Overcoordination parameter
1.8512 !Valency/lone pair parameter
0.5000 !Not used 20.0000 !Not used
5.0000 !Molecular energy (not used)
0.0000 !Molecular energy (not used)
2.6962 !Valency angle conjugation parameter
4 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#
alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.
cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.
ov/un;val1;n.u.;val3,vval4
H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000
8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000
-0.1000 0.0000 61.6606 3.0408 2.4197 0.0003 1.0698 0.0000
-19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000
O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000
9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000
0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000
-3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000
Si 2.0175 4.0000 28.0600 2.0473 0.1835 0.8925 1.2962 4.0000
12.3588 1.2523 4.0000 21.7115 139.9309 4.6988 6.0000 0.0000
-1.0000 0.0000 128.2031 8.7895 23.9298 0.8381 0.8563 0.0000
-4.7525 2.1607 1.0338 4.0000 2.5791 0.0000 0.0000 0.0000
X -0.1000 2.0000 1.0080 2.0000 0.0000 0.0100 -0.1000 6.0000
10.0000 2.5000 4.0000 0.0000 0.0000 5.00009999.9999 0.0000
-0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000
-11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000
6 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6
pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr
1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300
6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000
1 2 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626
1.1150 1.0000 0.0000 0.0000 -0.0920 4.2790 0.0000 0.0000
2 2 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051
0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000
1 3 250.0000 0.0000 0.0000 -0.7128 0.0000 1.0000 6.0000 0.1186
18.5790 1.0000 0.0000 1.0000 -0.0731 7.4983 0.0000 0.0000
2 3 272.8709 18.4462 0.0000 -0.6107 -0.3000 1.0000 36.0000 0.8270
10.2334 -0.5495 29.9954 1.0000 -0.1277 7.5863 1.0000 0.0000
3 3 78.0276 54.0531 30.0000 0.5398 -0.3000 1.0000 16.0000 0.0476
0.2865 -0.8055 7.1248 1.0000 -0.0681 8.6957 0.0000 0.0000
3 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2
1 2 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000
1 3 0.1659 1.4000 11.7054 1.3437 -1.0000 -1.0000
2 3 0.1330 2.0545 10.8315 1.7043 1.3773 -1.0000
18 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2
1 1 1 0.0000 27.9213 5.863 0.0000 0.0000 0.0000 1.0400
1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421
2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774
1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800
1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680
2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783
3 3 3 71.0490 32.4076 1.2648 0.0000 0.0133 0.0000 1.2899
1 3 3 77.2616 5.0190 7.8944 0.0000 4.0000 0.0000 1.0400
1 3 1 75.7983 14.4132 2.8640 0.0000 4.0000 0.0000 1.0400
2 3 3 99.8997 26.6610 2.1237 0.0000 0.0100 0.0000 1.4341
1 3 2 73.6998 40.0000 1.8782 0.0000 4.0000 0.0000 1.1290
2 3 2 98.2184 38.9429 0.7727 0.0000 1.1658 0.0000 2.2641
3 2 3 39.2858 1.3068 5.6478 0.0000 3.8972 0.0000 3.0000
1 2 3 79.2126 4.8973 8.0000 0.0000 1.0859 0.0000 2.1209
2 2 3 82.7397 32.1198 1.8862 0.0000 0.1058 0.0000 1.5443
1 1 3 0.0000 47.1300 6.0000 0.0000 1.6371 0.0000 1.0400
3 1 3 0.0000 27.4206 6.0000 0.0000 1.6371 0.0000 1.0400
2 1 3 0.0000 7.0550 3.9236 0.0000 1.6371 0.0000 1.0400
8 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n
1 2 2 1 2.5000 -4.0000 0.9000 -2.5000 -1.0000 0.0000 0.0000
1 2 2 2 0.8302 -4.0000 -0.7763 -2.5000 -1.0000 0.0000 0.0000
2 2 2 2 -2.5000 -4.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000
0 1 2 0 0.0000 0.1000 0.0200 -2.5415 0.0000 0.0000 0.0000
0 2 2 0 0.5511 25.4150 1.1330 -5.1903 -1.0000 0.0000 0.0000
1 3 3 1 0.0000 0.0000 0.0640 -2.4426 0.0000 0.0000 0.0000
1 3 3 3 0.0000 0.0000 0.1587 -2.4426 0.0000 0.0000 0.0000
0 1 3 0 0.0000 0.0000 0.1200 -2.4847 0.0000 0.0000 0.0000
1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1
2 1 2 2.1200 -3.5800 1.4500 19.5000