I have found an example of the input file here: http://nwchemgit.github.io/Special_AWCforum/st/id593/SOLVED_PDOS_f_electron_state_... and tried to run it with NWChem
Input file:
title "Gamma-uranium 2-atom bcc cell - electronic structure"
echo
permanent_dir .
scratch_dir .
start gamma
memory 1500 mb
geometry center noautosym noautoz print
system crystal
lat_a 3.506
lat_b 3.506
lat_c 3.506
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
U1 0 0 0
U2 0.5 0.5 0.5
end
nwpw
simulation_cell
ngrid 64 64 64
end
# Spin multiplicity: 2 * 5 (U) = 10
mult 10
monkhorst-pack 5 5 5
ewald_rcut 3.0
ewald_ncut 8
xc hse
cutoff 120.0
#mapping 2
end
set nwpw:minimizer 2 # Grassman LMBFGS minimizer
set nwpw:cif_filename gamma.opt # create a CIF file containing optimization history
set nwpw:lcao_skip .true.
set nwpw:kbpp_ray .true.
set nwpw:kbpp_filter .true.
set includestress .true.
set includelattice .true.
- Get the electronic characteristics of this geometry.
nwpw
dos
efield
mulliken
end
task pspw energy
task band energy
nwpw
virtual 16
brillouin_zone
zone_name bccpath
path bcc gamma h n gamma p h n
end
zone_structure_name bccpath
end
task band structure
nwpw
virtual 16
dos-grid 5 5 5
end
task band dos
However, NWChem gives an error "cpsi_data_alloc: out of heap memory".
I have tried different options, e.g "memory total 8000 mb" or "stack 1300 mb heap 100 mb global 2600 mb noverify" but it always gives this error.
When I use "memory total 10000 mb" the program hangs up.
I run this on the mashine with 4 cores and 48 Gb RAM (Ubuntu 18.04).
What can be the problem?
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