HeteroFAM solid_queue entry:816

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

#########################  START NWCHEM INPUT DECK - NWJOB 816 ########################
#
# NWChemJobId: 6a74cb7908c466a627dcd461
#
#nwchem_input  Fe13O21_q0_m1_9f48d345-b64.nw
#nwchem_output Fe13O21_q0_m1_9f48d345-b64.out00
#nwchem_done   Fe13O21_q0_m1_9f48d345-b64.done
#
#mformula = Fe13O21
#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-Fe13O21_q0_m-1_815b987e-742
#
#permdir pspw-pbe-Fe13O21_q0_m1_9f48d345-b64
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O21 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe13O21_q0_m1_9f48d345-b64

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

O 0.432290 -0.474070 0.446740
Fe 0.334770 -0.450850 0.480120
O 0.379900 -0.464100 -0.479670
O 0.365210 -0.403130 0.460000
Fe 0.422560 -0.421950 0.483870
Fe 0.476180 0.496070 -0.450680
Fe -0.420940 -0.437250 -0.338640
O -0.466410 -0.431160 -0.372750
O 0.463780 -0.442440 -0.458140
Fe 0.471610 0.416120 0.495960
O -0.492990 0.406780 -0.454840
O 0.431400 0.452800 -0.468430
O -0.495950 0.379390 0.460430
Fe 0.395540 0.480830 0.481280
O 0.336570 0.492540 0.458840
O 0.439100 0.440880 0.447750
O -0.471340 0.484160 -0.415180
O -0.491000 0.457750 0.384810
Fe -0.427660 -0.465110 -0.420840
O -0.381610 -0.458810 -0.374410
O -0.437880 -0.427470 -0.476790
Fe -0.494170 -0.400150 -0.477110
O 0.472550 -0.383150 0.475320
Fe 0.478920 0.488570 0.429890
Fe -0.443130 0.443800 -0.456980
Fe -0.434540 0.477230 0.401400
Fe -0.431350 -0.478140 0.481280
O -0.469750 -0.473310 0.423620
O -0.392040 -0.495400 0.433810
O -0.410060 0.405200 -0.489980
O -0.404210 0.491900 -0.466260
Fe -0.435100 0.390700 0.455250
O -0.412730 0.421820 0.405990
O -0.487570 0.479940 0.494350
end


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

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O21_q0_m1_9f48d345-b64

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-458.nw NWChem Job #458 curdir=/pspw-pbe-Fe13O21_q0_m-1_815b987e-742 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 816 ########################