optimization fluctuating and running out of cycles

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Gets Around
Threads 27
Posts 51
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
Threads 27
Posts 51
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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