| 4:38:12 PM PDT - Fri, Apr 29th 2016 |
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Hello!
I am trying to run the following input file with xc functional PBEsol, but the calculation quits and gives me "bad gga." Similar calculations with elements other than silicon seem to work fine, but I'm having trouble with silicon. Is there something in the input file I've missed?
start Si50_amorphous_pbesol
title "Si50_amorphous_pbesol"
memory heap 700 mb stack 700 mb global 800 mb
print "task time"
geometry noautosym noautoz
Si 3.725996494 2.413011253 3.081606328
Si 2.556326449 2.943058014 5.748485625
Si 1.813111007 1.681066930 8.334811091
Si 3.173478425 5.711124539 6.627902031
Si 2.635500908 4.447015166 9.279986262
Si 2.945250154 5.447292566 12.064081192
Si 3.655625641 7.840437293 3.114745855
Si 2.633320034 8.511171103 5.902713120
Si 3.493136525 8.154089332 11.005210161
Si 2.930716693 10.271938205 1.400000751
Si 3.165839314 11.203604221 4.303137541
Si 3.008992434 9.728046417 8.604555249
Si 5.636755347 1.595359862 5.199720979
Si 4.715743780 1.953760087 7.937118411
Si 6.052501678 1.621406436 10.557145834
Si 4.840394080 5.045278192 3.907932401
Si 5.683833361 5.156646311 8.091680527
Si 5.573029757 4.520635843 11.056180954
Si 5.520535231 9.234205842 5.358565152
Si 5.703984022 8.114235282 8.909538031
Si 5.600769043 10.112484455 2.422588408
Si 5.413638592 12.404640555 5.927054882
Si 5.680082440 11.143764734 8.625566244
Si 5.543784261 10.227104902 11.509716034
Si 8.428568244 2.522151768 4.740511537
Si 8.633515358 2.054846346 8.786622167
Si 8.633754015 2.361422539 11.884010315
Si 7.725854397 4.988453627 3.357156694
Si 8.590341806 4.982032418 8.017236233
Si 8.734833598 5.324982941 11.001823902
Si 9.224618673 7.577952981 2.955414355
Si 8.448663831 8.811805487 5.594915271
Si 9.039991617 8.055020809 8.377815247
Si 8.014883041 8.270649076 11.163786888
Si 8.514533997 10.476942062 2.376090765
Si 8.239362478 11.752839088 5.044062376
Si 8.736177087 10.967072606 9.601396322
Si 8.273140788 10.782938719 12.599999666
Si 11.400089025 2.467772186 4.930776238
Si 11.495424986 3.151321292 7.828175664
Si 11.255815864 2.096806586 10.605341196
Si 10.095546484 5.075447440 5.463064373
Si 12.186889410 5.588820755 9.292191982
Si 11.504465580 4.866052628 12.018842340
Si 12.080600262 7.934257030 2.300315917
Si 11.473426819 7.745612860 5.119170070
Si 11.969983578 8.284796596 8.008789778
Si 11.506524205 10.944334269 2.796357810
Si 10.908861160 11.074085236 5.822275698
Si 11.680018663 11.191427708 8.670758367
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 17.85
lat_b 17.85
lat_c 17.85
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
end
xc pbesol
end
task pspw energy
Thank you!
Peter
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