I'm trying to optimize the bulk alpha-uranium unit cell in pspw. When I use the symmetry input Cmcm, after one step I get the error
sym_geom_project: sym_center_map is inconsistent with requested accuracy 1
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current input line :
0:
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There is an error in the input file
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(rank:31 hostname:ember-cmp1 pid:144153):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
Last System Error Message from Task 31:: Invalid argument
My input file follows. The build is NCSA-supplied. Does anyone have an idea why the geometry (or whatever it is) makes it choke?
title "Alpha-uranium 4 atom cubic cell - geometry and unit cell optimization"
echo
permanent_dir .
scratch_dir .
start uranium
memory 1500 mb
geometry nocenter noautosym noautoz print
system crystal
lat_a 2.83600 #Barret, Mueller, Hitterman (1963)
lat_b 5.86700
lat_c 4.93600
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
symmetry Cmcm
U 0.00000 0.00000 0.00000
end
nwpw
simulation_cell
ngrid 32 32 32
end
mult 0
monkhorst-pack 7 7 7
ewald_rcut 3.0
ewald_ncut 8
xc pbe96
cutoff 90.0
mapping 2
end
driver
clear
maxiter 500
end
set nwpw:kbpp_ray .true. # turn on pseudopotential filtering
set nwpw:kbpp_filter .true.
set nwpw:minimizer 2 # Grassman LMBFGS minimizer (faster, but doesn't always work)
set nwpw:cif_filename uranium.opt # create a CIF file containing optimization history
set includestress .true. # optimize the unit cell
set includelattice .true.
task band optimize ignore
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