HeteroFAM solid_queue entry:767

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

#########################  START NWCHEM INPUT DECK - NWJOB 767 ########################
#
# NWChemJobId: 6a556d737b70ef989e67b16a
#
#nwchem_input  Fe13O14_q0_m15_6fd6a07e-c08.nw
#nwchem_output Fe13O14_q0_m15_6fd6a07e-c08.out00
#nwchem_done   Fe13O14_q0_m15_6fd6a07e-c08.done
#
#mformula = Fe13O14
#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 1 6 7 8 15 16 21 22
#_heterofam_nwchem_pspspin_2               down d -1.00 9 13 14 17 20
#
#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-Fe13O14_q0_m-1_c63fd97d-63b
#
#permdir pspw-pbe-Fe13O14_q0_m15_6fd6a07e-c08
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O14 charge=0 mult=15"
#machinejob:expert

echo

start pspw-pbe-Fe13O14_q0_m15_6fd6a07e-c08

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 0.450700 0.387370 0.404610
O -0.446540 0.447170 -0.466980
O 0.415530 0.437310 0.400650
O -0.498530 0.388540 0.370470
O -0.489020 0.489380 0.407810
Fe -0.397280 0.444650 0.489660
Fe -0.468330 0.426850 0.408640
Fe -0.429560 -0.492120 0.430150
Fe 0.453670 0.474010 0.432630
O 0.484600 0.417510 0.458290
O -0.409580 0.440080 0.426420
O -0.400920 -0.485950 0.488560
Fe 0.495400 0.418800 -0.476520
Fe -0.445130 -0.487160 -0.465830
Fe 0.452290 -0.437680 -0.496050
Fe 0.411320 0.484070 -0.463800
Fe -0.456980 -0.418410 -0.381950
O -0.482660 -0.441810 -0.493330
O 0.453410 0.446090 -0.433150
Fe 0.448370 -0.390400 -0.416300
Fe 0.476500 0.498890 -0.399440
Fe -0.481320 -0.377220 -0.476990
O 0.436210 -0.455850 -0.430440
O -0.462030 -0.477580 -0.402640
O 0.426570 -0.489810 0.477740
O -0.486910 -0.371220 -0.409600
O 0.450230 -0.375510 -0.482630
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 15
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 6 7 8 15 16 21 22
   pspspin down d -1.00 9 13 14 17 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O14_q0_m15_6fd6a07e-c08

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-897.nw NWChem Job #897 curdir=/pspw-pbe-Fe13O14_q0_m-1_c63fd97d-63b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 767 ########################