ERROR in rs_pw_transfer during cell optimization
Andrzej
kwa... at o2.pl
Thu Mar 5 10:36:40 UTC 2009
On Mar 4, 5:33 pm, Teodoro Laino <teodor... at gmail.com> wrote:
> Andrzej,
>
> therefore you won't get anything meaningful even without the above error
> message.
> Why don't you try with plain GPW?
>
Thank you very much for a response.
Why I decided to use all electron/GAPW,
I would prefer to use pseudopotentials and GPW, but this approach led
me to wrong results during geometry optimization.
Here are a summary of my tests. All files I have loaded as
geo_opt_tests_andrzej.tar.gz
I used three approaches during crystal structure optimization
(GEO_OPT):
1. all-electron/GAPW
- results seems to be correct, here is the optimized structure:
i = 20, E = -254.4397076770
H 0.0000408810 2.4704770383 14.8136893102
H -0.9689532669 3.0298933452 1.4034103139
H 2.1394587515 1.2352435453 0.1863173192
H 3.1084573793 0.6758216607 13.5966012290
H 0.0000004580 1.3516209597 1.4034332796
H 2.1394994962 2.3541034972 13.5965784978
H 0.9689524974 3.0298923370 1.4034718821
H 1.1705433143 0.6758226686 13.5965389830
B 0.0000057953 2.4704748301 1.0102779165
B 2.1394940538 1.2352442572 13.9897224598
Mg 0.0000006098 0.0000060417 0.0001054861
and Mullikan charges:
9 B -0.182266
10 B -0.182275
11 Mg 0.384598
Due to crystal symmetry, Mg atom should be at 0.0 0.0 0.0 and B atoms
should be equivalent. It seems, that the program preserves all these
features during the optimization.
2. pseudopotential: GTH-BLYP // GAPW
Symmetry seems also to be preserves, BUT the optimization goes in
wrong direction. here is an energy listing:
i = 1, E = -73.5175896722
i = 2, E = -73.5181501663
i = 3, E = -73.5169493546
i = 4, E = -73.5146991276
i = 5, E = -73.5120392333
i = 6, E = -73.5092432038
i = 7, E = -73.5064694489
i = 8, E = -73.5037695513
i = 9, E = -73.5011718324
i = 10, E = -73.4986892533
...................................................
i = 50, E = -73.5064816396
i = 51, E = -73.5069568554
i = 52, E = -73.5067869799
i = 53, E = -73.5065578295
i = 54, E = -73.5066356661
i = 55, E = -73.5066449967
i = 56, E = -73.5066449962 (final)
3. pseudopotentials: GTH-BLYP// GPW
total mess in the results, symmetry is destroyed at once, here is an
example of a structire at one of the optimization step:
i = 315, E = -73.6283687957
H -0.0033299605 2.4685447504 14.9168795057
H -0.9730619996 3.0348140179 1.4858979291
H 2.1319315210 1.2308569967 0.1017540811
H 3.1129620505 0.6785024920 13.5228836249
H 0.0022477584 1.3454147948 1.4856679690
H 2.1439900361 2.3566698080 13.5228376561
H 0.9557248302 3.0221676817 1.5307358159
H 1.1633693810 0.6717413040 13.5297681616
B -0.0065932634 2.4665767592 1.1133874591
B 2.1349713767 1.2326496289 13.8992265268
Mg -0.1065214033 -0.0618890343 0.0417902798
Mg is far from 0 0 0
and charges:
9 B 0.041713
10 B -0.057872
11 Mg -0.258309
show that B atoms are lo longer equivalent.
Energy is oscillating strongly:
i = 289, E = -73.6282904477
i = 290, E = -73.4773966228
i = 291, E = -73.6282970478
i = 292, E = -73.4774074691
i = 293, E = -73.6283035434
i = 294, E = -73.4774181459
i = 295, E = -73.6283099418
Of course, I could use CG and force convergence, and end up in an
artificial structure with broken symmetry, but it can't be a solution.
Playing with cutoff, basis sets and pseudopotentials I got results
where Mg atom wandered even more in the cell.
Only very large cut-offs can reduce (but not remove) these
oscillations.
To sum up, I was able to get results which seem reasonable only when
all electron/GAPW was applied.
What should I do then to get correct results with pseudopotential/GPW?
regards
Andrzej
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