HeteroFAM solid_queue entry:771

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

#########################  START NWCHEM INPUT DECK - NWJOB 771 ########################
#
# NWChemJobId: 6a556de1e425aa162bc596c4
#
#nwchem_input  Fe13O18_q0_m5_ca3cc838-d29.nw
#nwchem_output Fe13O18_q0_m5_ca3cc838-d29.out00
#nwchem_done   Fe13O18_q0_m5_ca3cc838-d29.done
#
#mformula = Fe13O18
#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 3 17 18 19 22
#_heterofam_nwchem_pspspin_2               down d -1.00 2 4 5 6 20 21 23
#
#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-Fe13O18_q0_m-1_2aaedecb-3c9
#
#permdir pspw-pbe-Fe13O18_q0_m5_ca3cc838-d29
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O18 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe13O18_q0_m5_ca3cc838-d29

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 0.460410 -0.405740 -0.453400
Fe 0.450480 -0.435270 0.430220
Fe 0.377300 -0.410000 -0.486480
Fe 0.462680 0.486440 0.496050
Fe -0.442280 -0.469730 -0.479750
Fe -0.375150 0.489890 0.471340
O -0.494030 -0.440720 0.406400
O 0.492060 -0.458550 -0.473090
O 0.452560 -0.448090 -0.393120
O -0.472270 0.480780 0.480420
O 0.430880 -0.402600 0.480990
O -0.451940 0.495850 -0.418900
O 0.400000 -0.381290 -0.432360
O -0.402050 0.470950 0.415860
O -0.412690 -0.455990 0.463240
O -0.393290 0.430490 0.492210
Fe 0.486160 -0.498070 -0.415240
Fe -0.454320 -0.487630 0.419790
Fe 0.456250 0.447420 0.414600
Fe 0.492730 0.399780 -0.482980
Fe 0.391630 -0.438870 -0.403040
Fe -0.441920 0.425840 0.446290
Fe -0.417880 0.445970 -0.447850
O -0.474260 0.378490 0.468920
O -0.484880 0.453410 0.398340
O 0.458690 0.455970 -0.448010
O -0.462010 0.404220 -0.440860
O -0.384350 -0.497590 -0.465630
O 0.368890 -0.463240 -0.455450
O 0.433130 -0.495910 0.439040
O 0.449470 0.423790 0.472440
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 3 17 18 19 22
   pspspin down d -1.00 2 4 5 6 20 21 23
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O18_q0_m5_ca3cc838-d29

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-402.nw NWChem Job #402 curdir=/pspw-pbe-Fe13O18_q0_m-1_2aaedecb-3c9 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 771 ########################