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cas_yeye銀蟲 (小有名氣)
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[求助]
lammps reaxff勢(shì)場(chǎng)報(bào)錯(cuò)
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錯(cuò)誤如下： WARNING: Number of globals in ffield file is 0. The file will not be read. (../reaxc_ffield.cpp:68) ERROR: Non-existent ReaxFF type (../pair_reaxc.cpp:346) |
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cas_yeye
銀蟲 (小有名氣)
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- 蟲號(hào): 23313435
- 注冊(cè): 2020-08-03
- 性別: GG
- 專業(yè): 固體與表面物理化學(xué)
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reaxff勢(shì)函數(shù)如下： Reactive MD-force field: Li/Si/Al/O force field March 2016_JPCA 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 60.4850 !C2-correction 1.0588 !Undercoordination parameter 4.6000 !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 15.0000 !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 0.0010 !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 6 ! 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 1.00000.0000 121.12 50 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 1.0000 0.2000 12.0000 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 1.3000 0.2000 13.0000 Si 2.2977 4.0000 28.0600 1.8329 0.1837 0.5947 1.2962 4.0000 11.7318 5.2054 4.0000 21.7115 139.9309 4.2033 5.5558 0.0000 -1.0000 0.0000 104.0000 9.0751 23.8188 0.8381 0.8563 0.0000 -4.1684 2.0754 1.0338 4.0000 2.5791 1.4000 0.2000 13.0000 Al 2.1967 3.0000 26.9820 2.3738 0.2328 0.4961 -1.6836 3.0000 9.4002 1.6831 3.0000 0.0076 16.5151 -0.3343 6.5000 0.0000 -1.0000 0.0000 78.4675 20.0000 0.2500 0.0000 0.8563 0.0000 -23.1826 1.5000 1.0338 8.0000 2.5791 1.4000 0.2000 13.0000 Li 1.9255 1.0000 6.9410 1.7722 0.1109 0.4634 -0.1000 1.0000 9.3147 1.2063 1.0000 0.0000 0.0000 -6.9345 15.0000 0.0000 -1.0000 0.0000 37.5000 5.4409 6.9107 0.1973 0.8563 0.0000 -25.0000 2.2989 1.0338 1.0000 2.8103 1.3000 0.2000 13.0000 X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 10.0000 2.5000 4.0000 0.0000 0.0000 5.0000 900.0000 0.0000 -0.1000 0.0000 127.6226 8.7410 13.3640 0.6690 0.9745 0.0000 -11.0000 2.7466 1.0338 6.2998 2.8793 0.0500 0.0010 10.0000 15 ! 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 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 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 1 3 101.1840 0.0000 0.0000 -0.1751 0.0000 1.0000 6.0000 1.1044 7.3549 1.0000 0.0000 1.0000 -0.0450 7.9080 0.0000 0.0000 2 3 273.4986 5.0000 0.0000 -0.3682 -0.3000 1.0000 36.00000 0.1000 10.2378 -0.2158 28.6984 1.0000 -0.1451 8.0936 1.0000 0.0000 3 3 70.3209 54.0531 30.0000 0.2206 -0.3000 1.0000 16.0000 0.0159 0.0035 -0.8055 7.1248 1.0000 -0.0965 8.7733 0.0000 0.0000 1 4 92.8579 0.0000 0.0000 -0.6528 -0.3000 0.0000 36.0000 0.1551 10.0663 -0.3500 25.0000 1.0000 -0.0842 7.1758 0.0000 0.0000 2 4 181.1998 0.0000 0.0000 -0.2276 -0.3000 0.0000 36.0000 0.1925 0.2086 -0.3500 25.0000 1.0000 -0.2000 6.1462 0.0000 0.0000 3 4 0.0000 0.0000 0.0000 1.0000 0.3000 0.0000 26.0000 1.0000 0.5000 0.0000 12.0000 1.0000 -0.2000 10.000 0.0000 0.0000 4 4 34.0777 0.0000 0.0000 0.4832 -0.3000 0.0000 16.0000 0.5154 6.4631 -0.4197 14.3085 1.0000 -0.1463 6.1463 6.1608 0.0000 1 5 63.4649 0.0000 0.0000 0.0294 0.0000 0.0000 6.0000 0.4868 0.3090 0.0000 12.0000 1.0000 -0.0800 5.1033 0.0000 0.0000 2 5 76.3632 -0.0200 0.0000 -0.4309 0.3000 0.0000 6.0000 0.1271 0.4301 -.2500 11.9965 1.0000 -0.2188 6.6027 0.0000 0.0000 3 5 23.2383 0.0000 0.0000 0.6079 0.3000 0.0000 26.0000 0.7696 0.0781 0.0000 12.0000 1.0000 -0.1658 5.2531 0.0000 0.0000 4 5 0.0000 0.0000 0.0000 1.0000 0.3000 0.0000 26.0000 1.0000 0.5000 0.0000 12.0000 1.0000 -0.2000 10.0000 0.0000 0.0000 5 5 52.4319 0.0000 0.0000 0.2219 0.3000 0.0000 26.0000 0.5355 0.9010 0.0000 12.0000 1.0000 -0.1497 4.0597 0.0000 0.0000 10 ! 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 0.1035 1.3327 11.5963 1.3977 -1.0000 -1.0000 2 3 0.1547 1.9047 10.7461 1.6501 1.3386 -1.0000 1 4 0.0564 1.4937 12.0744 1.7276 -1.0000 -1.0000 2 4 0.2017 1.8458 11.0700 1.6009 -1.0000 -1.0000 3 4 0.1000 1.8500 10.3237 -1.0000 -1.0000 -1.0000 1 5 0.2966 1.2550 10.2920 1.1989 -1.0000 -1.0000 2 5 0.1112 1.6982 11.0473 1.5212 -1.0000 1.0000 3 5 0.0800 2.0062 11.5806 1.7679 1.0000 1.0000 4 5 0.0209 1.5000 9.0666 -1.0000 1.0000 1.0000 36 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo) 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 2 2 2 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 1 2 2 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 1 2 1 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 2 1 2 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 1 1 2 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 3 3 3 78.5339 36.4328 1.0067 0.0000 0.1694 0.0000 1.6608 1 3 3 68.5501 19.4239 2.3592 0.0000 0.2029 0.0000 1.0000 1 3 1 70.7499 11.4850 4.6606 0.0000 1.5647 0.0000 1.0902 2 3 3 91.0715 41.9975 3.5577 0.0000 1.6017 0.0000 3.0000 1 3 2 73.6998 40.0000 1.8782 0.0000 4.0000 0.0000 1.1290 2 3 2 80.6181 38.2534 7.5388 0.0000 0.0050 0.0000 2.4899 2 3 3 91.0715 41.9975 3.5577 0.0000 1.6017 0.0000 3.0000 3 2 3 103.8959 13.2049 2.7392 0.0000 1.6076 0.0000 1.9673 1 2 3 90.0000 6.6857 1.6689 0.0000 2.5771 0.0000 1.0400 2 2 3 107.9279 37.5298 8.0000 0.0000 1.7014 0.0000 2.2487 1 1 3 0.0000 0.0100 1.0000 0.0000 1.0000 0.0000 2.0000 3 1 3 0.0000 4.4216 0.8596 0.0000 0.9624 0.0000 1.0000 2 1 3 0.0000 5.0000 1.0000 0.0000 1.0000 0.0000 1.2500 2 1 4 0.0000 4.2750 1.0250 0.0000 1.3750 0.0000 1.4750 1 1 4 0.0000 3.0000 1.0000 0.0000 1.0000 0.0000 1.2500 4 1 4 0.0000 20.2391 0.1328 0.0000 2.9860 0.0000 1.0870 1 2 4 88.1144 13.2143 1.5068 0.0000 3.0000 0.0000 1.0100 2 2 4 34.4326 25.9544 5.1239 0.0000 2.7500 0.0000 1.7141 4 2 4 20.7204 13.4875 4.0000 0.0000 0.6619 0.0000 1.4098 1 4 1 67.4229 4.5148 5.9702 0.0000 3.0000 0.0000 2.6879 1 4 2 41.8108 17.3800 2.6618 0.0000 0.7372 0.0000 1.0100 2 4 2 69.3665 17.7549 3.1750 0.0000 3.0000 0.0000 1.1304 1 4 4 180.0000 -26.7860 7.3549 0.0000 1.0000 0.0000 1.0252 1 4 4 78.2279 37.6504 0.4809 0.0000 1.0000 0.0000 2.9475 2 5 2 83.7146 8.7579 4.0000 0.0000 0.2652 0.0000 1.2463 2 2 5 81.6233 30.0000 2.0000 0.0000 1.0000 0.0000 1.0000 5 2 5 86.6874 22.4076 4.0000 0.0000 0.1000 0.0000 1.3084 4 2 5 13.6525 12.0927 4.0000 0.0000 1.0000 0.0000 3.0818 3 2 4 18.0953 5.3220 4.0000 0.0000 1.0000 0.0000 1.0139 3 2 5 86.9269 18.2323 2.8071 0.0000 0.9102 0.0000 2.9549 8 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 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 1 0 0.0000 0.0000 0.0000 0.0000 0.0000 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 |
2樓2020-12-07 15:57:05
3樓2021-11-07 16:55:51
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