HeteroFAM solid_queue entry:809

#solid_queue - version 2.0 - arrows_api url= https://heterofam.pnnl.gov/api/

#########################  START NWCHEM INPUT DECK - NWJOB 809 ########################
#
# NWChemJobId: 6a679068229a3113b16ad870
#
#nwchem_input  Cr12O18_q0_m1_a4b71e32-cec.nw
#nwchem_output Cr12O18_q0_m1_a4b71e32-cec.out00
#nwchem_done   Cr12O18_q0_m1_a4b71e32-cec.done
#
#mformula = Cr12O18
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#
#mformula_off
#
#transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr meta_*.dat meta.dat *.meta_gaussians *.cube *_epath *_final_epath POWER_SPECTRUM VELOCITY_SPECTRUM VEL_CORRELATION PAIR_DISTRIBUTION *.dipole_powerspectrum *.dipole_correlation
#bad_files md_xs
#
#curdir /pspw-pbe-Cr12O18_q0_m-1_47738b45-8fd
#
#permdir pspw-pbe-Cr12O18_q0_m1_a4b71e32-cec
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O18 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr12O18_q0_m1_a4b71e32-cec

memory 2900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     30.000000 0.000000 0.000000
     0.000000 30.000000 0.000000
     0.000000 0.000000 30.000000
end

Cr 0.472970 -0.430200 0.403990
O 0.416570 -0.441860 0.441260
Cr -0.398600 -0.439900 0.408940
O -0.410650 -0.490240 0.449690
O -0.355930 -0.422660 0.447170
Cr 0.442490 -0.420790 -0.499330
Cr -0.469100 -0.461510 0.460610
O 0.488970 -0.406660 0.461600
Cr -0.379070 -0.457870 0.496170
O 0.486160 -0.420690 -0.448370
O -0.432020 -0.422180 0.499850
O -0.457080 -0.428450 0.397630
O -0.388760 -0.468310 -0.445730
Cr -0.447390 -0.438440 -0.440760
Cr 0.437030 0.499430 0.460900
O 0.484900 -0.492340 0.419900
Cr 0.402060 0.453720 -0.459320
Cr 0.423580 0.357830 -0.485820
O 0.433970 0.439840 0.481750
O 0.406690 0.315540 0.485120
Cr 0.494920 0.431730 -0.490730
O 0.387840 0.389620 -0.453980
O 0.479780 0.368480 -0.484910
O -0.447860 0.424470 -0.459000
O -0.496300 0.499620 -0.493550
O 0.417130 -0.479350 -0.474490
Cr 0.472660 -0.482140 -0.436720
Cr -0.464170 0.455650 -0.412540
O -0.471500 -0.483970 -0.400400
O 0.470730 0.451640 -0.428940
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O18_q0_m1_a4b71e32-cec

task pspw energy ignore

nwpw
    pspspin off
end

task pspw energy ignore


driver; default; maxiter 20; clear; end
task pspw optimize ignore

task pspw freq numerical

task pspw wannier
task pspw wannier

nwpw
  wannier
     algorithm Damle-Lin-Ying
  end
end
task pspw wannier



### Generating Gaussian cube files ###
nwpw
   dplot
      density total density.cube
      density diff  diff.cube
      density alpha alpha.cube
      density beta  beta.cube
   end
end
task pspw pspw_dplot

# label:nwchem-489.nw NWChem Job #489 curdir=/pspw-pbe-Cr12O18_q0_m-1_47738b45-8fd :label

#########################  END   NWCHEM INPUT DECK - NWJOB 809 ########################