HeteroFAM solid_queue entry:777

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

#########################  START NWCHEM INPUT DECK - NWJOB 777 ########################
#
# NWChemJobId: 6a556e822bf89be8b4f5cc70
#
#nwchem_input  Fe14O17_q0_m1_0f38a3c0-050.nw
#nwchem_output Fe14O17_q0_m1_0f38a3c0-050.out00
#nwchem_done   Fe14O17_q0_m1_0f38a3c0-050.done
#
#mformula = Fe14O17
#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 6 8 9 13 16 23 27
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 11 19 24 26 31
#
#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-Fe14O17_q0_m-1_8d3997cd-e07
#
#permdir pspw-pbe-Fe14O17_q0_m1_0f38a3c0-050
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O17 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe14O17_q0_m1_0f38a3c0-050

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 -0.387130 -0.463010 -0.413060
Fe -0.500000 0.458920 -0.474790
Fe 0.490630 -0.452220 -0.412870
O -0.476930 0.493300 -0.425590
O -0.468940 -0.401350 -0.399650
Fe -0.408200 -0.405710 -0.416630
O -0.437280 0.452990 -0.496580
Fe -0.416690 0.499170 -0.452310
Fe 0.419620 0.421220 -0.444550
O 0.366910 0.389910 -0.449730
Fe 0.364530 0.344710 -0.489410
O 0.430770 0.472480 -0.478230
Fe 0.454630 0.373520 0.474670
O 0.475330 0.397260 -0.468560
O 0.411450 0.329400 0.476430
Fe 0.468970 -0.432660 0.478600
O -0.488690 -0.385170 0.474500
O 0.460010 -0.419350 -0.460050
Fe -0.486930 -0.374420 -0.459100
O -0.417370 -0.377270 -0.472240
O -0.441920 -0.441800 0.418700
O -0.406680 -0.464950 0.494150
Fe -0.440660 0.496680 0.453410
Fe -0.427910 -0.408190 0.471270
O 0.445680 -0.457040 0.422730
Fe 0.434790 0.484330 0.455890
Fe -0.496850 -0.463040 0.390760
O 0.499290 -0.491280 0.481090
O -0.466120 0.474940 0.396470
O 0.449480 0.422220 0.432700
Fe 0.496190 0.426410 0.391980
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 6 8 9 13 16 23 27
   pspspin down d -1.00 2 3 11 19 24 26 31
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O17_q0_m1_0f38a3c0-050

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-729.nw NWChem Job #729 curdir=/pspw-pbe-Fe14O17_q0_m-1_8d3997cd-e07 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 777 ########################