Page 1 of 1

AM05 bug? A single H2 cannot get SCF converged.

Posted: Wed Apr 28, 2010 6:52 am
by wlyim
Dear all,

I am puzzled by the fact that a single H2 molecule in a cubic cell (10x10x10 Angstrom^3) cannot get SCF converged using AM05 functional.

The SCF cycle diverged after the first several nscf calculations.
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.144560336782E+02 0.14456E+02 -0.16806E+03 10 0.745E+03
DAV: 2 0.114315863920E+02 -0.30244E+01 -0.30244E+01 20 0.363E+02
DAV: 3 0.978849484047E+01 -0.16431E+01 -0.16431E+01 20 0.292E+02
DAV: 4 0.814800848570E+01 -0.16405E+01 -0.16405E+01 20 0.299E+02
DAV: 5 0.674689464115E+01 -0.14011E+01 -0.14011E+01 20 0.314E+02 0.520E+00
DAV: 6 0.139680524355E+07 0.13968E+07 -0.55105E+06 15 0.153E+07 0.310E+00
DAV: 7 0.722642742181E+06 -0.67416E+06 -0.19147E+06 20 0.528E+06 0.431E-01
DAV: 8 0.610828518592E+06 -0.11181E+06 -0.13593E+05 20 0.107E+06 0.474E-01
DAV: 9 0.237310349590E+06 -0.37352E+06 -0.48760E+04 20 0.429E+05 0.268E-01
DAV: 10 0.136185088660E+06 -0.10113E+06 -0.34180E+04 20 0.332E+05 0.119E-01
DAV: 11 0.792009257931E+05 -0.56984E+05 -0.72911E+03 20 0.126E+05 0.101E-01
DAV: 12 0.501935416160E+05 -0.29007E+05 -0.22963E+03 15 0.722E+04 0.378E-02
DAV: 13 0.401751074021E+05 -0.10018E+05 -0.10727E+03 20 0.438E+04 0.937E-02
DAV: 14 0.467949977633E+05 0.66199E+04 -0.74147E+02 20 0.413E+04 0.114E-01
DAV: 15 0.348808541930E+05 -0.11914E+05 -0.29775E+02 20 0.203E+04 0.808E-01
DAV: 16 0.777158273880E+05 0.42835E+05 -0.13771E+04 10 0.365E+05 0.941E-01


I compiled vasp.5.2 in IBM as well. cp . The program crashed with this error.
entering main loop
N E dE d eps ncg rms rms(c)
am05_labertw: iteration limit reached.
Should never happen: execution aborted.



I will be appreciated if anyone can point out the workaround.

Re: AM05 bug? A single H2 cannot get SCF converged.

Posted: Tue Sep 10, 2024 9:39 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP