HeteroFAM solid_queue entry:665

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

#########################  START NWCHEM INPUT DECK - NWJOB 665 ########################
#
# NWChemJobId: 6a43f43dce293633cbf7c08b
#
#nwchem_input  Fe12O18_q0_m11_a1d53add-60c.nw
#nwchem_output Fe12O18_q0_m11_a1d53add-60c.out00
#nwchem_done   Fe12O18_q0_m11_a1d53add-60c.done
#
#mformula = Fe12O18
#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-Fe12O18_q0_m-1_cc6256a1-7f9
#
#permdir pspw-pbe-Fe12O18_q0_m11_a1d53add-60c
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O18 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe12O18_q0_m11_a1d53add-60c

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

Fe -0.398240 0.405810 -0.434350
Fe 0.497540 0.409330 -0.439990
O 0.495450 0.469960 -0.415190
O 0.431780 0.420700 -0.459620
O -0.486770 0.435300 -0.496710
Fe 0.412420 0.455560 0.403380
Fe -0.393310 -0.421540 -0.434940
Fe 0.465880 -0.358550 0.440080
Fe 0.364110 0.443830 0.337770
Fe -0.470650 -0.403700 0.488240
Fe -0.461080 0.490580 -0.463300
O -0.422870 -0.387960 -0.475910
O -0.452130 0.381160 -0.418200
O 0.428700 -0.349450 0.401310
O 0.350410 0.437770 0.394010
O -0.426270 -0.474080 -0.418920
Fe 0.432880 0.474930 -0.425680
Fe 0.448250 -0.460070 0.491830
Fe -0.369860 0.491810 -0.427690
O 0.443180 0.406640 0.426570
O -0.486270 -0.465910 0.497270
O 0.458800 -0.396220 0.487850
O 0.418450 -0.474270 -0.455170
O -0.341360 -0.454350 -0.440950
O 0.416310 0.469410 0.339400
O -0.362890 0.438720 -0.395880
O -0.476570 -0.369740 0.434490
O 0.433150 0.491660 0.453000
O -0.403480 0.458020 -0.472460
Fe 0.454430 0.434650 0.479770
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 11
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 7 10 18 30
   pspspin down d -1.00 2 6 8 9 11 17 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O18_q0_m11_a1d53add-60c

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-854.nw NWChem Job #854 curdir=/pspw-pbe-Fe12O18_q0_m-1_cc6256a1-7f9 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 665 ########################