HeteroFAM solid_queue entry:654

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

#########################  START NWCHEM INPUT DECK - NWJOB 654 ########################
#
# NWChemJobId: 6a43f27946f5ade7bc4a093f
#
#nwchem_input  Fe11O13_q0_m15_cc60a736-5af.nw
#nwchem_output Fe11O13_q0_m15_cc60a736-5af.out00
#nwchem_done   Fe11O13_q0_m15_cc60a736-5af.done
#
#mformula = Fe11O13
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#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-Fe11O13_q0_m-1_9538f5d9-78c
#
#permdir pspw-pbe-Fe11O13_q0_m15_cc60a736-5af
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe11O13 charge=0 mult=15"
#machinejob:expert

echo

start pspw-pbe-Fe11O13_q0_m15_cc60a736-5af

memory 1900 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

O -0.416890 0.467710 -0.462930
O 0.489180 0.405900 -0.492290
O -0.481090 -0.451010 -0.415150
Fe -0.439860 -0.498610 -0.412130
Fe -0.495130 -0.422970 -0.471890
Fe 0.467550 -0.494890 -0.413520
Fe -0.465700 0.423920 -0.450730
O -0.483850 0.457290 -0.397730
O -0.386130 -0.498090 0.427720
Fe -0.420650 0.494930 0.479250
O -0.454600 -0.452210 0.485080
Fe 0.430110 0.413990 -0.471050
Fe 0.414600 -0.499120 -0.497490
O 0.433410 -0.444520 -0.460480
O 0.421310 0.465470 -0.437190
O 0.412240 0.438290 0.473360
Fe -0.497360 -0.446380 0.436490
Fe -0.433900 0.487640 0.391690
Fe 0.476390 0.448020 0.453760
Fe 0.424650 -0.404860 0.492090
O 0.480180 -0.393210 0.467400
O 0.457580 -0.489190 0.451690
O -0.461840 0.455580 0.440830
O -0.470200 -0.463660 0.383230
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 15
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 5 6 17 19
   pspspin down d -1.00 4 7 10 12 13 18 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe11O13_q0_m15_cc60a736-5af

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-23.nw NWChem Job #23 curdir=/pspw-pbe-Fe11O13_q0_m-1_9538f5d9-78c :label

#########################  END   NWCHEM INPUT DECK - NWJOB 654 ########################