HeteroFAM solid_queue entry:822

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

#########################  START NWCHEM INPUT DECK - NWJOB 822 ########################
#
# NWChemJobId: 6a7b81b19f9ad37b5369b00a
#
#nwchem_input  Fe15O16_q0_m5_36dff5f3-bc2.nw
#nwchem_output Fe15O16_q0_m5_36dff5f3-bc2.out00
#nwchem_done   Fe15O16_q0_m5_36dff5f3-bc2.done
#
#mformula = Fe15O16
#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-Fe15O16_q0_m-1_e2794777-9e5
#
#permdir pspw-pbe-Fe15O16_q0_m5_36dff5f3-bc2
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe15O16 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe15O16_q0_m5_36dff5f3-bc2

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 0.437820 0.486220 0.471760
O 0.402880 -0.474860 -0.493080
O 0.437120 0.425940 0.497490
Fe 0.420000 0.416090 -0.439360
Fe 0.428780 -0.414080 -0.487600
O 0.472140 -0.385890 0.474740
Fe 0.451780 0.399650 0.435710
Fe -0.497990 0.383260 -0.481890
O -0.495540 0.366890 0.452720
Fe -0.485010 -0.425130 0.446460
O 0.448800 0.461450 0.411950
Fe -0.442600 0.404150 0.444970
O -0.434960 0.453580 0.407430
O 0.498550 -0.486260 0.474540
Fe -0.493330 0.486930 0.397210
O -0.460010 -0.455260 0.397020
O 0.481330 0.393310 -0.421970
Fe 0.412460 -0.477830 -0.425640
O 0.449160 -0.424220 -0.425000
Fe -0.478420 -0.359610 -0.486890
O -0.436840 -0.388630 0.468570
O -0.446510 0.425850 -0.493690
Fe 0.491030 0.453000 -0.396600
O -0.474440 -0.499770 -0.426080
Fe -0.488540 -0.435680 -0.413440
O -0.448430 -0.392240 -0.438360
O 0.424280 0.466730 -0.398200
Fe -0.455410 0.487480 -0.485840
Fe -0.406240 -0.420740 -0.482820
Fe -0.408120 -0.488880 0.425090
O -0.403730 -0.481450 0.490750
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe15O16_q0_m5_36dff5f3-bc2

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-142.nw NWChem Job #142 curdir=/pspw-pbe-Fe15O16_q0_m-1_e2794777-9e5 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 822 ########################