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!

Can you share your INPUT files so that I can try to reproduce the problem?

Sure - There seems to be a problem with Zr specifically, as I tried to run a calculation of simple, 2-atom elemental Zr and ran into the same issue using PBE-D3, while it worked for another system I tried it with. I am attaching my files for that run here.

There is something strange in the POTCAR you sent, in particular it seems that the value of "VRHFIN =r" has been tempered with.
Can you make sure you have an unmodified POTCAR and try to re-run the calculation?

https://vasp.at/wiki/POTCAR

Thank you! I used an unmodified POTCAR file, and changing the "r" to "Zr" in the POTCAR file fixed the error and the PBE-D3 calculation ran perfectly.

Interestingly, I used the uncorrected and corrected POTCAR files for test PBE calculations, and they both converge to the same value without error.

Yes, this problem appears in particular for this PBE-D3 calculation because unfortunately a safety check if the atom species has been correctly identified is currently missing.
What happened with your tampered POTCAR file is that the code did not identify the atom species correctly and produced very large forces which displaced the atom in the first ionic iteration.
We will try to address this problem in a way that its clearer to the users what went wrong.

Thank you for reporting this problem!