HeteroFAM solid_queue entry:821

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

#########################  START NWCHEM INPUT DECK - NWJOB 821 ########################
#
# NWChemJobId: 6a7b818f0cca5466b690bab4
#
#nwchem_input  Fe15O15_q0_m1_0ccda95e-509.nw
#nwchem_output Fe15O15_q0_m1_0ccda95e-509.out00
#nwchem_done   Fe15O15_q0_m1_0ccda95e-509.done
#
#mformula = Fe15O15
#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-Fe15O15_q0_m-1_0de1c5ff-f25
#
#permdir pspw-pbe-Fe15O15_q0_m1_0ccda95e-509
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe15O15 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe15O15_q0_m1_0ccda95e-509

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 0.483180 0.445640 0.499730
Fe 0.486130 0.453570 0.404300
Fe 0.396870 0.445560 0.435290
O 0.451390 0.416620 0.454370
O -0.447950 0.443000 0.401180
O 0.464720 0.452840 -0.439060
Fe -0.481380 0.422580 -0.417910
Fe -0.400320 0.442380 -0.460420
Fe -0.428570 0.416780 0.456450
O -0.389500 0.470850 0.482670
O -0.460970 0.410810 -0.484830
O -0.424970 0.450910 -0.400480
Fe 0.451260 -0.486660 -0.415110
O 0.429510 0.479950 0.385460
O 0.370510 -0.499980 0.458390
Fe 0.363250 -0.482380 -0.482960
Fe -0.432130 -0.498560 0.428610
O -0.495010 0.494340 0.464770
Fe -0.438590 -0.486280 -0.391410
Fe 0.414950 -0.465740 0.416250
O -0.497220 -0.457030 -0.391500
O 0.497010 -0.393470 -0.480330
Fe -0.394430 -0.463400 -0.494120
Fe -0.492880 -0.435050 0.465860
Fe -0.468430 -0.412140 -0.431810
Fe 0.433950 -0.406500 -0.486270
O -0.428100 -0.439830 0.455100
O -0.411240 -0.445120 -0.435630
O 0.442890 -0.421770 0.451490
O 0.406050 -0.451940 -0.448110
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 Fe15O15_q0_m1_0ccda95e-509

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-167.nw NWChem Job #167 curdir=/pspw-pbe-Fe15O15_q0_m-1_0de1c5ff-f25 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 821 ########################