| 1:16:57 PM PDT - Wed, Mar 16th 2016 |
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Hello everyone,
I'm running NWChem 6.5. I'd like to use the TPSS and M06-L functionals in my PSPW tasks, but the documentation seems to suggest the PSPW module can only intake a certain number of exchange-correlation potentials. However, I may have misinterpreted this, since I am able to run a calculation specifying "new xptss03" (for example), and I seem to get an output file that reads-in the functional.
The catch is, the values I obtain from running PSPW tasks using functionals I know are supported (PBE0, etc) are strange, so I can't tell if the feature is supported. Here is my input file for the PBE0 functional:
start Si50_PAW_PBE0
title "Si50_PAW_PBE0"
memory heap 700 mb stack 700 mb global 800 mb
print "task time"
geometry noautosym noautoz
Si 9.108354831 3.682625930 9.036365256
Si 8.923135405 6.652102965 12.473105005
Si 7.668199865 7.000754040 10.661007757
Si 7.953480900 9.668990125 8.411222847
Si 8.300431529 11.586989236 7.071963814
Si 7.987664962 10.353613065 5.189119386
Si 7.960695718 8.760498012 3.294908358
Si 8.687836024 7.623798253 1.385900923
Si 8.158365537 6.005355341 2.843779444
Si 8.852901210 3.596248022 4.316323027
Si 9.808282204 2.401618661 5.973816327
Si 8.141157858 2.272016692 7.549476708
Si 11.333129087 3.931018793 9.129751466
Si 9.918786879 9.316201722 9.395969489
Si 10.119883200 9.984939506 3.934694352
Si 10.137106574 5.349870881 3.976640910
Si 11.133883144 3.984440992 6.877055930
Si 10.563392114 6.689309171 2.281761322
Si 10.142850177 10.568858986 6.203629010
Si 9.945498392 7.423608948 10.584041164
Si 10.853742686 6.131745584 8.932569023
Si 11.276933801 5.924471566 5.797357693
Si 11.125530014 7.883140969 4.173427669
Si 10.617201735 8.732612667 7.413554132
Si 2.376071895 5.085483410 7.333166820
Si 4.028439073 3.342851707 7.497515811
Si 3.659696125 4.688589125 5.404028688
Si 2.988476441 7.425457673 5.052506637
Si 3.494686285 8.573139089 7.094336027
Si 5.034723606 7.438770474 8.225976162
Si 5.586487830 3.901794402 9.089887408
Si 4.894405559 2.761871353 5.439727332
Si 4.367225740 6.121974107 3.816551916
Si 4.126571830 9.358926430 4.906513963
Si 4.088023688 5.482454931 8.688636477
Si 6.974205262 3.994223208 3.120068804
Si 5.823673935 8.104284141 4.022540996
Si 4.502288386 10.635062829 6.707886459
Si 6.387987680 8.565398070 9.617479432
Si 6.441382619 3.670039236 6.932309920
Si 12.232318100 7.185728126 7.388132927
Si 1.626687415 7.239952430 6.841515476
Si 8.768030864 4.449092114 6.446638020
Si 7.591960205 6.912782661 4.826226604
Si 6.242617856 9.229317439 6.077455608
Si 7.476033265 5.026679423 9.672296022
Si 6.090388834 4.950314202 5.043601698
Si 9.318008318 8.308621099 5.450621427
Si 7.157849389 7.654604551 7.483720590
Si 8.706756954 6.050597882 8.043405914
end
nwpw
brillouin_zone
zone_name zone1
kvector 0.00 0.00 0.00
end
pseudopotentials
Si library paw_default
end
simulation_cell units angstroms
boundary_conditions aperiodic
lattice
lat_a 16.00
lat_b 16.00
lat_c 16.00
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
end
cutoff 30
xc new pbe96
end
task pspw energy
nwpw
xc new pbe0
end
task pspw energy
Similarly, my input file for the TPSS functional is:
start Si50_PAW_TPSS
title "Si50_PAW_TPSS"
memory heap 700 mb stack 700 mb global 800 mb
geometry noautosym noautoz
Si 8.840965453 4.381113892 9.418018712
Si 8.229213495 7.645127151 11.755550313
Si 7.477941466 8.732700230 9.901026565
Si 7.930651875 10.699484032 8.535720998
Si 8.378653735 11.486930104 6.386724633
Si 7.360751479 10.495731925 4.542197877
Si 8.643547583 8.754247208 3.785515973
Si 7.994469227 7.375079509 2.103455202
Si 7.778526110 5.669819224 3.919412634
Si 8.340385628 3.339304600 4.908930192
Si 9.064826366 2.372075824 6.803269672
Si 7.505792943 2.926857237 8.391309818
Si 11.058897445 4.197230621 9.526017944
Si 9.834816114 10.088316926 9.633866832
Si 10.773875793 8.676641243 4.462361547
Si 10.013831820 4.616230714 4.222361052
Si 10.508206274 4.055679264 7.345903030
Si 9.820903592 6.449561450 3.081929975
Si 10.229759242 10.190668377 6.087979214
Si 9.855486641 7.982228654 10.311302214
Si 10.926760707 6.445165153 9.029926109
Si 11.688947482 4.957856140 5.644853179
Si 11.293580585 7.093832956 6.102686406
Si 11.088857856 9.549690378 7.964369212
Si 2.991988026 6.673262107 8.469583240
Si 3.520847641 4.859644081 7.274590825
Si 3.418986870 4.607969690 5.030035709
Si 3.468350630 8.819689422 5.008895153
Si 3.345448430 8.705722725 7.234201393
Si 5.085480106 8.040383357 8.857893097
Si 5.709447029 5.624433774 9.456214953
Si 5.282408948 3.324170335 5.257142216
Si 4.188406636 6.739278434 4.587486265
Si 5.684416964 9.013241326 4.736581624
Si 4.085119670 6.856872779 10.460763931
Si 6.680191521 3.735386454 3.548840374
Si 6.001060236 7.303702871 3.342877728
Si 5.121926335 10.083377080 7.860890187
Si 6.124374228 10.615741259 9.834748377
Si 5.571847136 4.028754215 7.829241307
Si 12.473105831 7.783002536 7.930311538
Si 1.385900510 7.586385119 7.221902994
Si 8.138780454 4.577537598 6.871360652
Si 6.869761810 7.016193123 5.566311287
Si 7.004861216 9.369713962 6.695219225
Si 7.678110946 6.010715238 10.328704844
Si 5.378739240 5.416827266 6.062470033
Si 9.029902979 8.219866614 6.057644184
Si 7.164856039 7.152536990 8.284272948
Si 9.272398179 6.483484889 7.476242259
end
nwpw
brillouin_zone
zone_name zone1
kvector 0.00 0.00 0.00
end
pseudopotentials
Si library paw_default
end
simulation_cell units angstroms
boundary_conditions aperiodic
lattice
lat_a 16.00
lat_b 16.00
lat_c 16.00
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
ngrid 90 90 90
end
cutoff 30
xc new xtpss03
end
task pspw energy
I have tried higher (and lower) cutoffs (as high as 60), but this didn't seem to change much. So, my questions are:
1) Are these functionals supported in the PSPW module, and if so..
2) What's wrong with my input files?
Thanks for any insight you can provide!
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