From NWChem
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| 12:41:51 AM PDT - Mon, Jun 13th 2011 |
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Thank you. For the PW approach, I encounter some difficulties with running the script. I put below the file for the band structure (inspired from the diamond example). At some points, it crashes
"0:0:cpsi_data_alloc: out of heap memory:: 0 ..."
Jun 13th 7:41 am Local TimeJun 13th 7:41 am Local Time192.122.131.20
title "GaAs"
permanent_dir ./
start GaAs
memory 3000 mb
geometry center noautosym noautoz print
system crystal
lat_a 5.4d0
lat_b 5.4d0
lat_c 5.4d0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Ga 0.00000d0 0.00000d0 0.00000d0
As 0.25000d0 0.25000d0 0.25000d0
end
nwpw
ewald_rcut 3.0
ewald_ncut 8 #The default value of 1 needs to be increased
lmbfgs
xc pbe96
monkhorst-pack 9 9 9
end
task band energy
nwpw
virtual 16
brillouin_zone
zone_name fccpath
path fcc l gamma x w k gamma
end
zone_structure_name fccpath
end
task band structure
Jun 13th 7:41 am Local TimeJun 13th 7:41 am Local Time192.122.131.20
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