VASP Forum

I am trying to run PBE-D3 calculations of ZrF4 on VASP 5.4.4., but am getting the following error:

N E dE d eps ncg rms rms(c)
DAV: 1 0.485662609967E+04 0.48566E+04 -0.28407E+05 51048 0.169E+03
DAV: 2 -0.801960111317E+02 -0.49368E+04 -0.48036E+04 59844 0.473E+02
DAV: 3 -0.448093949505E+03 -0.36790E+03 -0.36632E+03 58560 0.130E+02
DAV: 4 -0.473394621288E+03 -0.25301E+02 -0.25259E+02 88788 0.252E+01
DAV: 5 -0.476122881689E+03 -0.27283E+01 -0.27280E+01 65964 0.490E+00 0.904E+01
DAV: 6 -0.410429749004E+03 0.65693E+02 -0.22781E+02 57360 0.406E+01 0.386E+01
DAV: 7 -0.410572781950E+03 -0.14303E+00 -0.32704E+01 71172 0.106E+01 0.182E+01
DAV: 8 -0.410591230267E+03 -0.18448E-01 -0.94703E+00 57804 0.671E+00 0.440E+00
DAV: 9 -0.410321955112E+03 0.26928E+00 -0.31654E+00 61176 0.399E+00 0.218E+00
DAV: 10 -0.410303144083E+03 0.18811E-01 -0.48615E-01 58272 0.190E+00 0.145E+00
DAV: 11 -0.410298880897E+03 0.42632E-02 -0.37862E-02 56028 0.562E-01 0.244E-01
DAV: 12 -0.410299697637E+03 -0.81674E-03 -0.72638E-03 72852 0.214E-01 0.254E-01
DAV: 13 -0.410299799819E+03 -0.10218E-03 -0.45174E-04 49992 0.589E-02 0.115E-01
DAV: 14 -0.410299768292E+03 0.31527E-04 -0.26834E-04 43176 0.501E-02
1 F= 0.28246614E+99 E0= 0.28246614E+99 d E =0.282466E+99
BRION: g(F)= 0.169+193 g(S)= 0.171+195
bond charge predicted
N E dE d eps ncg rms rms(c)
internal ERROR SETYLM_AUG: -127 -127 141 61
-128 24 -128
internal ERROR SETYLM_AUG: -127 -127 913 17
-128 153 -128
internal ERROR SETYLM_AUG: -127 -127 149 117
-128 25 -128
internal ERROR SETYLM_AUG: -127 -127 133 5
-128 23 -128
internal ERROR SETYLM_AUG: -127 -127 137 105
-128 23 -128
internal ERROR SETYLM_AUG: -127 -127 14 38
-128 3 -128
internal ERROR SETYLM_AUG: -127 -127 146 42
-128 25 -128
internal ERROR SETYLM_AUG: -127 -127 150 142
-128 25 -128
internal ERROR SETYLM_AUG: -127 -127 6 126
-128 1 -128
internal ERROR SETYLM_AUG: -127 -127 10 82
-128 2 -128
internal ERROR SETYLM_AUG: -127 -127 15 63
-128 3 -128
internal ERROR SETYLM_AUG: -127 -127 19 19
-128 4 -128
internal ERROR SETYLM_AUG: -127 -127 23 119
-128 4 -128
internal ERROR SETYLM_AUG: -127 -127 7 7
-128 2 -128
internal ERROR SETYLM_AUG: -127 -127 11 107
-128 2 -128
internal ERROR SETYLM_AUG: -127 -127 16 88
-128 3 -128
internal ERROR SETYLM_AUG: -127 -127 148 92
-128 25 -128
internal ERROR SETYLM_AUG: -127 -127 8 32
-128 2 -128
internal ERROR SETYLM_AUG: -127 -127 140 36
-128 24 -128
internal ERROR SETYLM_AUG: -127 -127 130 74
-128 22 -128
internal ERROR SETYLM_AUG: -127 -127 3 51
-128 1 -128
internal ERROR SETYLM_AUG: -127 -127 132 124
-128 22 -128

I have tried using IVDW = 11 and 12, but it gets the same error. The same calculation without the IVDW parameter (normal PBE) works perfectly fine and converges nicely. Looking for advice on why the PBE-D3 calculation is failing. Any thoughts appreciated!