HeteroFAM solid_queue entry:780

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

#########################  START NWCHEM INPUT DECK - NWJOB 780 ########################
#
# NWChemJobId: 6a556ec583bf68ff85cbda1e
#
#nwchem_input  Fe14O20_q0_m11_c12bc7cc-e4c.nw
#nwchem_output Fe14O20_q0_m11_c12bc7cc-e4c.out00
#nwchem_done   Fe14O20_q0_m11_c12bc7cc-e4c.done
#
#mformula = Fe14O20
#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 8 15 16 27 33
#_heterofam_nwchem_pspspin_2               down d -1.00 2 10 11 20 22 23 31 32
#
#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-Fe14O20_q0_m-1_3733c102-8d6
#
#permdir pspw-pbe-Fe14O20_q0_m11_c12bc7cc-e4c
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O20 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe14O20_q0_m11_c12bc7cc-e4c

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 -0.436390 0.499510 0.484020
Fe -0.394890 -0.456820 0.411400
O -0.424150 -0.434090 0.462810
O -0.405170 0.486180 0.429500
O -0.433240 -0.427920 0.370360
O -0.412640 -0.491320 -0.454510
O -0.462650 0.446070 -0.489290
Fe 0.481520 0.493340 -0.364780
O 0.480920 0.460710 -0.422290
Fe -0.429350 -0.450920 -0.410400
Fe -0.448900 0.456510 -0.425990
O -0.467900 -0.403880 -0.419250
O 0.473360 0.441220 -0.333340
O -0.454850 -0.495320 -0.374770
Fe -0.480280 -0.434760 0.430470
Fe 0.491540 0.401830 -0.377290
O -0.448970 0.403830 -0.394330
O 0.498140 -0.483720 0.473080
O 0.455470 0.355830 -0.399500
Fe 0.475370 -0.410790 -0.399800
O 0.449090 -0.452950 -0.367580
Fe 0.442380 -0.402980 0.378190
Fe 0.446690 -0.497000 0.423670
O 0.411470 -0.450840 0.400720
O 0.483150 -0.385930 0.421570
O 0.431040 0.443770 0.404510
Fe -0.481950 -0.449000 0.336680
O 0.499080 -0.481740 0.386000
O 0.472020 -0.411170 0.323410
O 0.417610 0.482650 0.484920
Fe 0.474830 0.463620 -0.486960
Fe 0.440980 0.359140 -0.456680
Fe 0.407890 0.426920 0.457500
O 0.448740 0.400030 0.497940
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 8 15 16 27 33
   pspspin down d -1.00 2 10 11 20 22 23 31 32
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O20_q0_m11_c12bc7cc-e4c

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-842.nw NWChem Job #842 curdir=/pspw-pbe-Fe14O20_q0_m-1_3733c102-8d6 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 780 ########################