HeteroFAM solid_queue entry:779

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

#########################  START NWCHEM INPUT DECK - NWJOB 779 ########################
#
# NWChemJobId: 6a556eb03880af92031c244f
#
#nwchem_input  Fe14O19_q0_m1_bad99319-b78.nw
#nwchem_output Fe14O19_q0_m1_bad99319-b78.out00
#nwchem_done   Fe14O19_q0_m1_bad99319-b78.done
#
#mformula = Fe14O19
#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 4 12 13 16 18 21 30
#_heterofam_nwchem_pspspin_2               down d -1.00 5 8 19 20 24 28 29
#
#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-Fe14O19_q0_m-1_e1c2d196-e14
#
#permdir pspw-pbe-Fe14O19_q0_m1_bad99319-b78
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O19 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe14O19_q0_m1_bad99319-b78

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

O -0.473120 -0.396450 -0.461060
O 0.439940 -0.433760 -0.439960
O 0.493840 -0.397020 0.458700
Fe 0.466710 -0.392990 -0.483370
Fe 0.388370 -0.447090 -0.473400
O -0.493480 -0.484660 -0.404030
O 0.411270 -0.415610 0.477740
Fe -0.447690 -0.442100 -0.426410
O 0.493250 -0.480580 0.490560
O -0.405790 -0.474520 -0.388360
O 0.401120 0.490930 -0.471980
Fe 0.397320 0.457060 0.472300
Fe -0.451260 0.484490 -0.368190
O -0.428580 0.433870 -0.396300
O 0.484810 0.438640 -0.460270
Fe 0.465450 -0.499590 -0.453120
O 0.478540 -0.440760 0.381260
Fe -0.474680 -0.479780 0.375090
Fe 0.452610 -0.447850 0.437690
Fe -0.456000 -0.431360 0.478050
Fe -0.392990 0.480620 -0.439690
O -0.421040 -0.468400 -0.479260
O -0.440190 -0.475640 0.429650
Fe 0.465500 0.445320 0.407510
O 0.426830 0.493750 0.426450
O 0.430040 0.404460 0.451110
O -0.498510 0.465080 0.361140
Fe -0.457040 0.407560 -0.447700
Fe 0.480720 0.395370 0.489510
Fe -0.453430 0.478990 0.475330
O -0.479580 0.359250 -0.479630
O -0.485060 0.431490 0.447370
O -0.417890 0.441280 -0.486730
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 4 12 13 16 18 21 30
   pspspin down d -1.00 5 8 19 20 24 28 29
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O19_q0_m1_bad99319-b78

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-152.nw NWChem Job #152 curdir=/pspw-pbe-Fe14O19_q0_m-1_e1c2d196-e14 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 779 ########################