HeteroFAM solid_queue entry:770

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

#########################  START NWCHEM INPUT DECK - NWJOB 770 ########################
#
# NWChemJobId: 6a556dc02351c819fdbf56b0
#
#nwchem_input  Fe13O17_q0_m5_d5ecf085-3f7.nw
#nwchem_output Fe13O17_q0_m5_d5ecf085-3f7.out00
#nwchem_done   Fe13O17_q0_m5_d5ecf085-3f7.done
#
#mformula = Fe13O17
#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 7 9 14 18 19 23
#_heterofam_nwchem_pspspin_2               down d -1.00 5 8 15 22 24 25
#
#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-Fe13O17_q0_m-1_bfc1537e-3bc
#
#permdir pspw-pbe-Fe13O17_q0_m5_d5ecf085-3f7
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O17 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe13O17_q0_m5_d5ecf085-3f7

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 0.425610 -0.436760 0.477170
O 0.477370 -0.398780 0.470470
O 0.412760 -0.495640 0.451160
O -0.435980 -0.420650 0.444110
Fe -0.492030 -0.407450 0.416070
O 0.499680 -0.471650 0.410300
Fe -0.475410 -0.461440 -0.387870
Fe -0.474290 -0.440400 0.499920
Fe 0.424700 -0.457810 -0.432640
O 0.468590 -0.473130 -0.481300
O 0.392700 -0.422880 -0.472320
O -0.446530 -0.442740 -0.443830
O 0.460220 -0.470500 -0.379820
Fe -0.461140 0.432760 0.481570
Fe 0.432600 0.471290 -0.495170
O -0.440590 0.496220 0.482710
O 0.481070 0.421600 -0.382770
Fe 0.461820 0.476330 0.415490
Fe -0.435700 -0.482360 0.421420
O 0.475680 0.440650 0.470570
O -0.439200 0.407710 0.430010
Fe -0.456360 0.432050 0.375450
Fe 0.440230 0.467210 -0.382390
Fe -0.460320 0.427690 -0.398560
Fe -0.420510 0.494610 -0.451440
O 0.481610 0.439140 0.370970
O -0.437110 0.484300 -0.385190
O 0.406070 0.478400 -0.436550
O -0.424580 0.485190 0.370380
O -0.440990 0.427020 -0.457930
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 7 9 14 18 19 23
   pspspin down d -1.00 5 8 15 22 24 25
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O17_q0_m5_d5ecf085-3f7

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-163.nw NWChem Job #163 curdir=/pspw-pbe-Fe13O17_q0_m-1_bfc1537e-3bc :label

#########################  END   NWCHEM INPUT DECK - NWJOB 770 ########################