HeteroFAM solid_queue entry:765

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

#########################  START NWCHEM INPUT DECK - NWJOB 765 ########################
#
# NWChemJobId: 6a556d32a18ba53058ae5e88
#
#nwchem_input  Fe13O12_q0_m5_d38c82f5-b76.nw
#nwchem_output Fe13O12_q0_m5_d38c82f5-b76.out00
#nwchem_done   Fe13O12_q0_m5_d38c82f5-b76.done
#
#mformula = Fe13O12
#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 3 10 12 13 20 23
#_heterofam_nwchem_pspspin_2               down d -1.00 1 9 16 18 21 22
#
#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-Fe13O12_q0_m-1_c7337d50-5cb
#
#permdir pspw-pbe-Fe13O12_q0_m5_d38c82f5-b76
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O12 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe13O12_q0_m5_d38c82f5-b76

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 -0.481020 0.444730 -0.411040
Fe 0.463510 -0.462150 -0.409860
Fe 0.415590 0.467530 -0.445690
O 0.463070 0.472060 -0.399410
O 0.408620 -0.467020 -0.448410
O -0.465660 0.401510 -0.461910
O 0.421310 -0.465620 0.439220
O 0.499560 0.457640 0.446450
Fe 0.402030 -0.434430 0.497380
Fe 0.432510 0.473350 0.450640
O 0.425550 0.432270 -0.499040
Fe 0.487160 0.410140 0.497010
Fe -0.445400 -0.463890 -0.465830
O -0.398890 0.485910 0.480830
O -0.487730 -0.425310 -0.429560
Fe -0.414400 0.440120 -0.474970
O -0.433290 0.485120 -0.428770
Fe 0.471580 -0.424120 0.439020
O -0.472140 -0.438100 0.475150
Fe -0.379220 0.461810 0.426320
Fe -0.450880 -0.486240 0.437130
Fe -0.473310 0.433800 0.395060
Fe 0.493610 -0.389540 -0.478310
O -0.424570 0.473360 0.383890
O 0.442430 -0.382920 0.484710
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 2 3 10 12 13 20 23
   pspspin down d -1.00 1 9 16 18 21 22
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O12_q0_m5_d38c82f5-b76

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-313.nw NWChem Job #313 curdir=/pspw-pbe-Fe13O12_q0_m-1_c7337d50-5cb :label

#########################  END   NWCHEM INPUT DECK - NWJOB 765 ########################