From NWChem
Viewed 1922 times, With a total of 5 Posts
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| 3:22:21 AM PST - Sat, Nov 10th 2012 |
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I am having multiple problems optimizing geometry in nwpw at gamma point. My unit cell collapses and atoms become coordinated in an unreasonable fashion. Also, it's taking forever (now already 100 cycles) to optimize and it's still far away from being over. Also, I am getting bunch of strange warnings, such as
Error reading psi - bad unitcell
- Ignored if the following parameter is set
- set nwpw:psi_nolattice .true.
and, usual, pseudopotential incorrectly formatted. What a mess...
It's probably mostly since I am familiar with other periodic boundary condition codes, not NWChem, but logically it shouldn't collapse the unit cell and shouldn't take 100 cycles to optimize crystal taken from the experimental coordinates.
I uploaded two files to the links below, would appreciate any guidance
Jonas
[1]
[2]
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Edited On 3:23:20 AM PST - Sat, Nov 10th 2012 by Jbaltrus
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Gets Around
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| 5:17:40 AM PST - Sun, Nov 11th 2012 |
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| both optimizations simply ran out of 400 cycles
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Posts 42
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| 1:12:50 PM PST - Mon, Nov 12th 2012 |
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The problem is that you're using SIC with the wrong type of optimizer. You can see the problem in your first iteration.
============ Grassmann lmbfgs iteration ============
>>> ITERATION STARTED AT Fri Nov 9 16:31:36 2012 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 -0.2933164569E+03 -0.28251E+01 0.25142E+02
- 10 steepest descent iterations performed
20 -0.3044814762E+03 -0.38190E+00 0.37921E+00
- 10 steepest descent iterations performed
30 -0.3069735714E+03 -0.12021E+00 0.13592E+00
- 10 steepest descent iterations performed
40 -0.3079887118E+03 -0.37873E-01 0.35121E-01
- 10 steepest descent iterations performed
50 -0.3083151316E+03 -0.94546E-02 0.14078E-01
60 -0.3083580553E+03 0.56843E-13 0.14995E-01
*** energy going up. iteration not terminated
- 10 steepest descent iterations performed
70 -0.3086062132E+03 0.00000E+00 0.53551E-02
80 -0.3086062132E+03 0.28422E-13 0.11288E-27
*** energy going up. iteration not terminated
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Fri Nov 9 16:36:53 2012 <<<
My suggestion is to first run it with pbe96 and then turn on SIC. You'll first need to localize the orbitals for an initial guess and set the minimizer to the following
set nwpw:minimizer 4
A strategy would be
nwpw
xc pbe96
end
task pspw optimize ignore
nwpw
xc pbe96-0.4SIC
end
set nwpw:minimizer 4
task pspw wannier
task pspw wannier
task pspw optimize ignore
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Gets Around
Threads 27
Posts 51
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| 1:34:02 PM PST - Mon, Nov 12th 2012 |
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| thank you, I will adjust. Is there any effect of the cutoff (I am using 36 from one of yoru papers) on optimization? I will test cutoff WRT bandgap properties but not sure whether there is effect on the optimization
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| 4:24:43 PM PST - Mon, Nov 12th 2012 |
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Much better. It still runs out of cycles when optimiznig with bpe, though and I am not sure why. WHat I can see is this, as if there is some numerical inaccuracy that makes the optimization simply oscillate near the minimum and it never converges.
Are there tricks to using some tighter settign (large grid?) to finsih this optimization?
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 304 -312.94981443 5.8D-05 0.02416 0.00798 0.00514 0.03107 9844.8
Taking step in negative mode 1 eval=-1.1D-02 grad= 8.1D-04 step=-7.2D-02
Restricting overall step due to uphill motion. alpha= 0.50
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Gets Around
Threads 27
Posts 51
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| 12:13:15 AM PST - Tue, Nov 13th 2012 |
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My other structures managed to converge PBE but in PBE-SIC it has difficulties during SCF cycles, what conveger aids should I use to rectify that?
Energy Calculation
======= Stiefel conjugate gradient iteration =======
>>> ITERATION STARTED AT Tue Nov 13 00:13:13 2012 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.3129688105E+03 -0.54783E-03 0.85538E-05
20 -0.3129729364E+03 -0.56193E-03 0.30289E-04
- 10 steepest descent iterations performed
30 -0.3129552999E+03 -0.29230E-05 0.69584E-09
40 -0.3129553282E+03 -0.27634E-05 0.61649E-09
50 -0.3129553551E+03 -0.26250E-05 0.54839E-09
60 -0.3129553806E+03 -0.25040E-05 0.48960E-09
70 -0.3129554051E+03 -0.23972E-05 0.43857E-09
80 -0.3129554285E+03 -0.23023E-05 0.39405E-09
90 -0.3129554511E+03 -0.22173E-05 0.35504E-09
100 -0.3129554728E+03 -0.21407E-05 0.32072E-09
110 -0.3129554938E+03 -0.20714E-05 0.29040E-09
120 -0.3129555142E+03 -0.20082E-05 0.26353E-09
130 -0.3129555340E+03 -0.19505E-05 0.23963E-09
140 -0.3129555532E+03 -0.18975E-05 0.21832E-09
150 -0.3129555719E+03 -0.18487E-05 0.19926E-09
160 -0.3129555901E+03 -0.18035E-05 0.18218E-09
170 -0.3129556079E+03 -0.17616E-05 0.16683E-09
180 -0.3129556253E+03 -0.17226E-05 0.15300E-09
190 -0.3129556423E+03 -0.16861E-05 0.14052E-09
200 -0.3129556590E+03 -0.16520E-05 0.12924E-09
210 -0.3129556754E+03 -0.16200E-05 0.11902E-09
220 -0.3129556914E+03 -0.15900E-05 0.10974E-09
230 -0.3129557071E+03 -0.15616E-05 0.10132E-09
240 -0.3129557226E+03 -0.15348E-05 0.93645E-10
250 -0.3129557378E+03 -0.15095E-05 0.86653E-10
260 -0.3129557528E+03 -0.14855E-05 0.80272E-10
270 -0.3129557675E+03 -0.14627E-05 0.74440E-10
280 -0.3129557820E+03 -0.14410E-05 0.69105E-10
290 -0.3129557963E+03 -0.14204E-05 0.64217E-10
300 -0.3129558104E+03 -0.14007E-05 0.59734E-10
310 -0.3129558243E+03 -0.13819E-05 0.55619E-10
320 -0.3129558380E+03 -0.13639E-05 0.51837E-10
330 -0.3129558516E+03 -0.13466E-05 0.48359E-10
340 -0.3129558649E+03 -0.13301E-05 0.45156E-10
350 -0.3129558781E+03 -0.13142E-05 0.42204E-10
360 -0.3129558912E+03 -0.12989E-05 0.39481E-10
370 -0.3129559041E+03 -0.12843E-05 0.36967E-10
380 -0.3129559169E+03 -0.12701E-05 0.34644E-10
390 -0.3129559295E+03 -0.12565E-05 0.32496E-10
400 -0.3129559420E+03 -0.12433E-05 0.30508E-10
410 -0.3129559544E+03 -0.12306E-05 0.28668E-10
420 -0.3129559666E+03 -0.12183E-05 0.26961E-10
430 -0.3129559787E+03 -0.12064E-05 0.25379E-10
440 -0.3129559907E+03 -0.11949E-05 0.23910E-10
450 -0.3129560026E+03 -0.11838E-05 0.22546E-10
460 -0.3129560144E+03 -0.11730E-05 0.21277E-10
470 -0.3129560261E+03 -0.11625E-05 0.20098E-10
480 -0.3129560376E+03 -0.11523E-05 0.19000E-10
490 -0.3129560491E+03 -0.11424E-05 0.17978E-10
500 -0.3129560605E+03 -0.11328E-05 0.17025E-10
510 -0.3129560717E+03 -0.11235E-05 0.16137E-10
520 -0.3129560829E+03 -0.11143E-05 0.15308E-10
530 -0.3129560940E+03 -0.11055E-05 0.14534E-10
540 -0.3129561050E+03 -0.10968E-05 0.13810E-10
550 -0.3129561159E+03 -0.10884E-05 0.13134E-10
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