optimization fluctuating and running out of cycles
Gets Around
1:37:23 PM PDT - Wed, Oct 8th 2014
Hi all, I noticed that, when compared to the *other* programs, I am getting much more problems in converging the geometry with NWCHem. As a general rule, displacement converges below tolerance but gradient never does. Provided I am talking about rather flexible system with adsorbate in it, it should still be possible to converge. So I have an example below that follows the same pattern: converged displacement, not converged gradient, runs out of cycles. I was wondering if somebody could provide me with a way to tackle this problem

On a separate note, are there density functionals in PSPW that can account for dispersion correction? I tried xc ssb-d but that instead used local density approximation so I don't think it's adopted for PSPW. The manual online is conflicting, in NPWP portion it specifies only few functionals but then in the other place it says that *all* functionals were adopted for NPWP


thanks
Jonas


PSPW
  cutoff 50.0

  mult 1

  xc pbe96

  DFT

  lmbfgs
end

driver
   maxiter 200

  REDOAUTOZ

EPREC 1e-7
end

task pspw optimize

task pspw freq

Gets Around
1:37:52 PM PDT - Wed, Oct 8th 2014
start chab
title "chabazite+CH3OH"



memory total 64000 mb



geometry units an print noautosym

system crystal 

  lat_a 9.30401 

  lat_b 9.30401 

  lat_c 9.30401 

  alpha 94.59725

  beta 94.59725 

  gamma 94.59725

end
Si 0.6681999962 0.1213000062 0.8951999719
Si 0.1213000062 0.8951999719 0.6681999962
Si 0.8951999719 0.6681999962 0.1213000062
Si 0.1048000281 0.8786999938 0.3318000038
Si 0.3318000038 0.1048000281 0.8786999938
Si 0.8786999938 0.3318000038 0.1048000281
Si 0.3318000038 0.8786999938 0.1048000281
Si 0.8786999938 0.1048000281 0.3318000038
Si 0.1048000281 0.3318000038 0.8786999938
Si 0.8951999719 0.1213000062 0.6681999962
Si 0.1213000062 0.6681999962 0.8951999719
Al 0.6681999962 0.8951999719 0.1213000062
O 0.5746510790 1.0349486833 0.4454739287
O 0.0000000000 0.7422999922 0.2577000078
O 0.2577000078 -0.0000000000 0.7422999922
O 0.7422999922 0.2577000078 0.0000000000
O 0.0000000000 0.2577000078 0.7422999922
O 0.7422999922 0.0000000000 0.2577000078
O 0.2517500246 0.8910000054 0.2517500246
O 0.8910000054 0.2517500246 0.2517500246
O 0.2517500246 0.2517500246 0.8910000054
O 0.7482499754 0.1089999946 0.7482499754
O 0.7482499754 0.7482499754 0.1089999946
O 0.1434000154 0.8565999846 0.5000000000
O 0.5000000000 0.1434000154 0.8565999846
O 0.8565999846 0.5000000000 0.1434000154
O 0.8565999846 0.1434000154 0.5000000000
O 0.5000000000 0.8565999846 0.1434000154
O 0.3187000121 0.0247000003 0.0247000003
O 0.0247000003 0.0247000003 0.3187000121
O 0.0247000003 0.3187000121 0.0247000003
O 0.9752999997 0.9752999997 0.6812999879
O 0.6812999879 0.9752999997 0.9752999997
O 0.2577000078 0.7422999922 0.0000000000
O 0.1089999946 0.7482499754 0.7482499754
O 0.1434000154 0.5000000000 0.8565999846
O 0.9752999997 0.6812999879 0.9752999997
C 0.5754475581 0.9698530494 0.5352209587
H 0.4976129520 0.9962890409 0.3729288604
H 0.6604277226 1.0124981140 0.6152449859
H 0.4736952739 0.9708660872 0.5811843943
H 0.5930160028 0.8610992359 0.4989803806
H 0.6628819106 1.0056501684 0.3363024501
end

set includestress .false.
set nwpw:minimizer 2
set nwpw:psi_nolattice .true.
set nwpw:cif_filename optim.cif


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