Input file for GaAs geometry optimization


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Forum Vet
Try "memory heap 1400 stack 1500 global 100 mb"

Bert



Quote: Jun 13th 7:41 am
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 ..."

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