nwpw optimization wrong

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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



Edited On 3:23:20 AM PST - Sat, Nov 10th 2012 by Jbaltrus

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both optimizations simply ran out of 400 cycles

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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

  xc pbe96
task pspw optimize ignore

  xc pbe96-0.4SIC
set nwpw:minimizer 4
task pspw wannier
task pspw wannier
task pspw optimize ignore

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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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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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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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