lots of negative energy DE in crystal with good gradients

job314

Dear all, I optimized a crystal, got good gradients, but numerical displacements are already suspect as they generate lots of negative energies, it's a big system, I am still running it but decided to preemptively ask why this can be the case?

SYMMETRY ALLOWED FORCES (COORDINATE, FORCE)

1 -7.1019812E-07    2  2.6847537E-07    3  1.7714543E-06    4  1.5380909E-06
5 -8.5713887E-07    6 -7.6313741E-07    7 -1.3777999E-06    8 -4.2292032E-07
9  3.7330006E-07   10 -1.0186152E-07   11  7.8436370E-08   12 -1.0666144E-07

13 7.6024231E-07 14 1.2549944E-07 15 -3.8114243E-07 16 8.3483245E-07
17 1.2719080E-06 18 1.3589256E-07 19 -1.2770755E-06 20 -1.7657611E-06
21 -6.7831105E-07 22 -2.8553633E-06 23 -2.5801301E-06 24 1.6190965E-06
25 2.7986374E-07 26 1.6445538E-06 27 1.5791380E-06 28 3.4913230E-06
29 7.5492284E-07 30 -3.2944974E-06 31 -2.9919538E-06 32 1.2296182E-06
33 4.5466078E-07 34 -1.8564773E-07 35 9.3158783E-07 36 -1.4184621E-07
37 2.8763484E-06 38 -1.7874331E-06 39 -3.3548919E-07 40 -1.0246636E-06
41 7.3025290E-07 42 -7.4914105E-07 43 -1.5527795E-07 44 -5.9189571E-07
45 1.1402401E-07 46 1.1445077E-07 47 5.0641463E-07 48 2.6720325E-07
49 3.9382990E-07 50 1.9265418E-07 51 -5.0025563E-07 52 -1.4722329E-07
53 -3.9032570E-07 54 -1.8660950E-07 55 -3.7294087E-08 56 2.7903845E-07
57 -1.1262719E-07 58 -1.4056720E-06 59 -7.2814440E-07 60 -4.2360016E-07
61 9.6760468E-07 62 -1.1476558E-06 63 5.7400637E-08 64 8.2334616E-07
65 1.7677814E-06 66 1.1935613E-06 67 -5.3996977E-07 68 5.3577787E-07
69 -5.5566146E-07 70 2.5231789E-07 71 -6.3487986E-07 72 7.2284427E-07
73 -8.4328694E-08 74 -5.8224781E-07 75 -1.6946265E-07 76 1.0209263E-06
77 2.9716506E-07 78 2.3838462E-07 79 1.7955521E-06 80 4.0804899E-07
81 1.2100282E-07 82 -1.5099145E-06 83 2.9006726E-07 84 -2.2790446E-07
85 1.4325087E-06 86 -6.8494225E-07 87 -3.3477344E-07 88 -2.2149944E-07
89 1.3328321E-07 90 -1.8330282E-08

ATOM MAX ABS(DGRAD) TOTAL ENERGY (AU) N.CYC DE SYM
CENTRAL POINT -5.463640944184E+03 0 0.0000E+00 8
1 O DX 6.5777E-04 -5.463640944692E+03 11 -5.0781E-07 1
1 O DY 8.9722E-04 -5.463640943824E+03 12 3.6002E-07 1
1 O DZ 2.7715E-03 -5.463640938222E+03 13 5.9626E-06 1
9 O DX 1.4159E-03 -5.463640942796E+03 11 1.3886E-06 1
9 O DY 2.4328E-03 -5.463640939470E+03 13 4.7142E-06 1
9 O DZ 7.5341E-04 -5.463640944273E+03 10 -8.8837E-08 1
17 N DX 3.3298E-03 -5.463640936786E+03 9 7.3979E-06 1
17 N DY 2.6834E-03 -5.463640938932E+03 10 5.2525E-06 1
17 N DZ 2.2061E-03 -5.463640940002E+03 10 4.1826E-06 1
25 H DX 5.8163E-04 -5.463640944625E+03 10 -4.4035E-07 1
25 H DY 9.7068E-04 -5.463640943311E+03 9 8.7315E-07 1
25 H DZ 1.3265E-03 -5.463640942408E+03 11 1.7757E-06 1
33 H DX 1.9126E-03 -5.463640940840E+03 12 3.3445E-06 1
33 H DY 9.0051E-04 -5.463640944155E+03 9 2.8878E-08 1
33 H DZ 6.4300E-04 -5.463640945217E+03 9 -1.0328E-06 1
41 N DX 3.4011E-03 -5.463640936782E+03 10 7.4018E-06 1
41 N DY 2.7133E-03 -5.463640938661E+03 12 5.5236E-06 1
41 N DZ 2.8802E-03 -5.463640937601E+03 11 6.5830E-06 1
49 H DX 1.5489E-03 -5.463640941848E+03 10 2.3365E-06 1
49 H DY 3.3487E-04 -5.463640945255E+03 9 -1.0709E-06 1
49 H DZ 8.9868E-04 -5.463640943999E+03 9 1.8543E-07 1
57 N DX 2.4112E-03 -5.463640939472E+03 9 4.7126E-06 1
57 N DY 3.5207E-03 -5.463640936173E+03 10 8.0110E-06 1
57 N DZ 3.2454E-03 -5.463640936926E+03 12 7.2582E-06 1
65 H DX 4.2444E-04 -5.463640945298E+03 10 -1.1135E-06 1
65 H DY 1.4990E-03 -5.463640942117E+03 10 2.0672E-06 1
65 H DZ 9.8569E-04 -5.463640943558E+03 7 6.2581E-07 1
73 H DX 8.8996E-04 -5.463640943796E+03 11 3.8818E-07 1
73 H DY 4.0635E-04 -5.463640945249E+03 9 -1.0646E-06 1
73 H DZ 1.5526E-03 -5.463640941922E+03 11 2.2623E-06 1
81 N DX 3.0237E-03 -5.463640937800E+03 12 6.3840E-06 1
81 N DY 3.1621E-03 -5.463640937605E+03 12 6.5795E-06 1
81 N DZ 3.3672E-03 -5.463640936782E+03 11 7.4017E-06 1
89 H DX 3.5908E-04 -5.463640945209E+03 8 -1.0249E-06 1
89 H DY 1.0305E-03 -5.463640943313E+03 13 8.7074E-07 1
89 H DZ 1.3452E-03 -5.463640942571E+03 10 1.6132E-06 1
97 H DX 1.1682E-03 -5.463640943082E+03 10 1.1022E-06 1
97 H DY 1.4461E-03 -5.463640941923E+03 12 2.2616E-06 1

output.out attached

Aleks

Hi Jonas,

Would you mind adding the INPUT file as well, for easier checks?

It generally doesn't look too bad, I would wait until the calculations finishes and see how the results look like. There is nothing obviously "wrong", but you can always try tightening the convergence criteria. See earlier post for a great overview of options (especially if you notice in the end that you have negative frequencies appearing!):
Earlier post on "Imaginary frequencies", see comment by Prof. Erba
I personally wouldn't run a geometry optimization together with a frequency calculation, I would split them in too, but I guess that is a matter of taste as the code can handle it : )

Cheers,
Aleks