HeteroFAM solid_queue entry:766

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

#########################  START NWCHEM INPUT DECK - NWJOB 766 ########################
#
# NWChemJobId: 6a556d50f7cc5805cd86798e
#
#nwchem_input  Fe13O13_q0_m5_c09fa55b-8bc.nw
#nwchem_output Fe13O13_q0_m5_c09fa55b-8bc.out00
#nwchem_done   Fe13O13_q0_m5_c09fa55b-8bc.done
#
#mformula = Fe13O13
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#_heterofam_nwchem_pspspin_1               up d -1.00 1 4 9 13 16 20 22
#_heterofam_nwchem_pspspin_2               down d -1.00 2 8 12 17 19 21
#
#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-Fe13O13_q0_m-1_ae43b8bf-b53
#
#permdir pspw-pbe-Fe13O13_q0_m5_c09fa55b-8bc
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O13 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe13O13_q0_m5_c09fa55b-8bc

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

Fe 0.480370 -0.440140 0.412290
Fe 0.431460 0.498500 0.464910
O 0.446450 -0.490480 0.396970
Fe 0.423430 -0.396190 0.470330
O 0.484300 -0.387620 0.455250
O 0.445990 -0.483740 -0.388350
O -0.498880 -0.475810 0.469790
Fe -0.479360 -0.421080 -0.499870
Fe 0.430330 -0.445200 -0.439410
O 0.406910 -0.449170 0.499650
O 0.494160 -0.423430 -0.442850
Fe 0.483660 0.455670 0.403540
Fe -0.487980 -0.472280 -0.401160
O -0.440980 0.487690 -0.416510
O -0.419230 -0.441360 0.493920
Fe 0.471600 0.400470 -0.497530
Fe 0.443220 0.454530 -0.398670
O 0.447340 0.434580 0.456690
Fe -0.429780 0.414540 0.453720
Fe -0.434310 -0.494300 0.452690
Fe -0.452450 0.433130 -0.452610
Fe -0.401310 -0.486280 -0.461650
O -0.406160 0.459870 0.498680
O -0.451470 0.457150 0.409930
O -0.466630 0.386690 0.499090
O 0.479300 0.424270 -0.438870
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 4 9 13 16 20 22
   pspspin down d -1.00 2 8 12 17 19 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O13_q0_m5_c09fa55b-8bc

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-28.nw NWChem Job #28 curdir=/pspw-pbe-Fe13O13_q0_m-1_ae43b8bf-b53 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 766 ########################