HeteroFAM solid_queue entry:776

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

#########################  START NWCHEM INPUT DECK - NWJOB 776 ########################
#
# NWChemJobId: 6a556e66a32ceac3ad592adb
#
#nwchem_input  Fe14O16_q0_m11_7b893ed8-381.nw
#nwchem_output Fe14O16_q0_m11_7b893ed8-381.out00
#nwchem_done   Fe14O16_q0_m11_7b893ed8-381.done
#
#mformula = Fe14O16
#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 2 9 16 21 22 29
#_heterofam_nwchem_pspspin_2               down d -1.00 1 6 8 10 13 23 25 28
#
#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-Fe14O16_q0_m-1_f0018937-069
#
#permdir pspw-pbe-Fe14O16_q0_m11_7b893ed8-381
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O16 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe14O16_q0_m11_7b893ed8-381

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 -0.456820 0.493700 -0.463750
Fe -0.401650 0.390520 -0.480440
O -0.375600 0.406220 0.466340
O -0.448450 0.349230 -0.486880
O -0.439850 0.434050 -0.454840
Fe 0.446350 -0.491400 -0.462060
O -0.495800 -0.475730 -0.424250
Fe -0.406520 0.411180 0.413590
Fe -0.493890 0.404260 -0.489500
Fe -0.466710 0.332830 0.453170
O 0.488900 0.471650 0.499920
O 0.481930 0.377640 0.455750
Fe -0.496770 0.401700 0.400010
O -0.441590 0.360010 0.398690
O -0.456070 0.454340 0.407600
Fe 0.461120 -0.361990 -0.462970
O -0.441400 -0.470270 0.485770
O 0.395510 -0.373520 -0.447200
O -0.472980 -0.383000 -0.464300
O 0.469310 -0.383250 -0.392090
Fe 0.374310 -0.429990 -0.473190
Fe -0.480580 -0.415710 -0.412140
Fe 0.411780 -0.407750 -0.395100
O 0.408380 -0.464840 0.484470
Fe -0.476190 -0.410090 0.476110
O 0.462470 -0.377200 0.472600
O 0.492490 -0.449160 0.424520
Fe 0.437520 -0.426820 0.444820
Fe -0.480700 0.498050 0.445510
O 0.401470 -0.464660 -0.420180
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 2 9 16 21 22 29
   pspspin down d -1.00 1 6 8 10 13 23 25 28
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O16_q0_m11_7b893ed8-381

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-377.nw NWChem Job #377 curdir=/pspw-pbe-Fe14O16_q0_m-1_f0018937-069 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 776 ########################