HeteroFAM solid_queue entry:820

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

#########################  START NWCHEM INPUT DECK - NWJOB 820 ########################
#
# NWChemJobId: 6a7b80c2d57a11465205d3de
#
#nwchem_input  Fe15O14_q0_m3_5ae1d5a8-5dd.nw
#nwchem_output Fe15O14_q0_m3_5ae1d5a8-5dd.out00
#nwchem_done   Fe15O14_q0_m3_5ae1d5a8-5dd.done
#
#mformula = Fe15O14
#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-Fe15O14_q0_m-1_fc76a00b-735
#
#permdir pspw-pbe-Fe15O14_q0_m3_5ae1d5a8-5dd
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe15O14 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Fe15O14_q0_m3_5ae1d5a8-5dd

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 -0.418370 0.424530 0.418560
Fe -0.390960 0.485520 -0.499800
Fe 0.457950 0.475140 0.402610
Fe -0.452340 -0.486440 0.414990
O 0.485600 -0.463880 0.409110
O -0.396840 0.487590 0.436040
O -0.480010 0.448760 0.417840
O -0.453400 0.454330 -0.477010
Fe -0.467670 -0.396070 -0.467860
Fe -0.340000 0.397570 0.479960
Fe 0.464440 -0.440910 0.464850
Fe -0.418040 0.398890 -0.479290
O 0.475590 -0.487590 -0.492950
O 0.483330 -0.385860 0.493300
O -0.357880 0.434770 -0.472250
O -0.396520 0.377270 0.458400
Fe 0.476710 -0.432310 -0.386980
Fe 0.423130 -0.388190 -0.474760
Fe 0.360350 -0.466150 0.495660
O 0.470460 -0.499730 -0.390680
O 0.401270 -0.425850 0.471950
O 0.431240 0.441570 0.452510
O 0.420510 -0.417160 -0.418590
Fe 0.492130 0.450900 0.482540
Fe 0.391810 0.445100 -0.499820
Fe 0.416700 -0.486510 -0.422550
Fe -0.482370 -0.499890 -0.437230
O -0.465340 -0.434230 -0.419350
O 0.368520 0.488850 -0.459210
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe15O14_q0_m3_5ae1d5a8-5dd

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-229.nw NWChem Job #229 curdir=/pspw-pbe-Fe15O14_q0_m-1_fc76a00b-735 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 820 ########################