HeteroFAM solid_queue entry:775

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

#########################  START NWCHEM INPUT DECK - NWJOB 775 ########################
#
# NWChemJobId: 6a556e4b59f25c649b50838a
#
#nwchem_input  Fe14O15_q0_m11_33d640f4-f9a.nw
#nwchem_output Fe14O15_q0_m11_33d640f4-f9a.out00
#nwchem_done   Fe14O15_q0_m11_33d640f4-f9a.done
#
#mformula = Fe14O15
#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 3 6 9 18 25 28
#_heterofam_nwchem_pspspin_2               down d -1.00 1 10 11 15 16 19 23 26
#
#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-Fe14O15_q0_m-1_37a9b07e-8e0
#
#permdir pspw-pbe-Fe14O15_q0_m11_33d640f4-f9a
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O15 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe14O15_q0_m11_33d640f4-f9a

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 -0.455990 0.446170 0.405450
O -0.487530 -0.498920 0.396260
Fe -0.372060 0.480910 0.471950
O -0.396730 -0.460600 0.477620
O -0.399060 0.473630 0.414680
Fe -0.435440 -0.465500 0.420930
O -0.481080 -0.430450 0.459790
O 0.423670 -0.422960 0.456510
Fe 0.460760 -0.469390 0.426420
Fe -0.453380 -0.462510 -0.490440
Fe -0.417210 0.475910 -0.423800
O -0.446430 -0.464360 -0.426720
O -0.388470 0.447300 -0.477910
O 0.454440 -0.409200 -0.452130
Fe 0.473620 -0.392710 0.487680
Fe -0.448160 0.418180 -0.489350
O -0.476930 0.408930 0.451990
Fe 0.466730 0.439650 0.468530
Fe 0.382760 0.473820 0.485840
O 0.422780 0.475930 0.437020
O -0.463650 0.427610 -0.422930
O -0.490710 0.482510 -0.492030
Fe 0.402860 0.487930 -0.421900
O 0.460500 -0.499450 -0.394990
Fe 0.491760 -0.443540 -0.412250
Fe 0.399200 -0.432610 -0.483730
O 0.364000 -0.484310 -0.466860
Fe 0.482600 0.456600 -0.436960
O 0.427170 0.441420 -0.468650
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 3 6 9 18 25 28
   pspspin down d -1.00 1 10 11 15 16 19 23 26
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O15_q0_m11_33d640f4-f9a

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-119.nw NWChem Job #119 curdir=/pspw-pbe-Fe14O15_q0_m-1_37a9b07e-8e0 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 775 ########################