HeteroFAM solid_queue entry:659

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

#########################  START NWCHEM INPUT DECK - NWJOB 659 ########################
#
# NWChemJobId: 6a43f39f4726ab62a9394135
#
#nwchem_input  Fe12O12_q0_m11_d383667b-58f.nw
#nwchem_output Fe12O12_q0_m11_d383667b-58f.out00
#nwchem_done   Fe12O12_q0_m11_d383667b-58f.done
#
#mformula = Fe12O12
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#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-Fe12O12_q0_m-1_bd7ca4cd-076
#
#permdir pspw-pbe-Fe12O12_q0_m11_d383667b-58f
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O12 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe12O12_q0_m11_d383667b-58f

memory 1900 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 -0.497810 -0.390810 -0.463950
O 0.442840 -0.396710 -0.486440
Fe 0.408010 -0.447980 -0.473650
Fe 0.470120 -0.430630 0.457920
O 0.428190 -0.478900 -0.422790
O -0.473830 -0.440780 -0.435330
Fe 0.495290 0.496700 -0.429980
O -0.477210 -0.388900 0.473650
Fe -0.422660 -0.404490 0.450000
O -0.404810 -0.462280 0.465660
O -0.448140 0.473270 -0.455920
Fe -0.427870 -0.467050 -0.473490
O 0.416420 -0.473450 0.469950
Fe 0.449060 0.476180 0.445330
O 0.458450 0.414060 0.454780
Fe 0.469730 0.393990 -0.482050
Fe 0.411110 0.461720 -0.418460
O 0.462520 0.430400 -0.430720
O 0.498040 -0.481710 0.427440
Fe -0.442660 0.495530 0.429570
O -0.470460 0.371400 -0.495030
O -0.431260 0.434050 0.442550
Fe -0.431790 0.423570 -0.490320
Fe -0.481280 0.392810 0.441250
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 1 4 12 14 17 23 24
   pspspin down d -1.00 3 7 9 16 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O12_q0_m11_d383667b-58f

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-6.nw NWChem Job #6 curdir=/pspw-pbe-Fe12O12_q0_m-1_bd7ca4cd-076 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 659 ########################