Input file for GaAs geometry optimization

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