HeteroFAM solid_queue entry:773

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

#########################  START NWCHEM INPUT DECK - NWJOB 773 ########################
#
# NWChemJobId: 6a556e1e1be49af521b9ae98
#
#nwchem_input  Fe14O13_q0_m1_335aa2ba-aef.nw
#nwchem_output Fe14O13_q0_m1_335aa2ba-aef.out00
#nwchem_done   Fe14O13_q0_m1_335aa2ba-aef.done
#
#mformula = Fe14O13
#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 2 3 8 15 17 22
#_heterofam_nwchem_pspspin_2               down d -1.00 7 9 10 14 16 18 23
#
#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-Fe14O13_q0_m-1_624e1899-068
#
#permdir pspw-pbe-Fe14O13_q0_m1_335aa2ba-aef
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O13 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe14O13_q0_m1_335aa2ba-aef

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 0.410390 0.473640 -0.492890
Fe -0.412090 0.467040 -0.438510
Fe 0.495560 0.460560 -0.442150
O -0.461640 0.492580 -0.397410
O -0.451310 0.440810 -0.480950
O 0.447560 0.425710 -0.466710
Fe 0.492420 -0.455880 -0.402020
Fe -0.460310 -0.388260 -0.464140
Fe -0.369410 -0.452680 -0.483470
Fe -0.416220 -0.454030 -0.390020
O -0.369530 -0.482010 -0.427160
O -0.461070 -0.408020 -0.402570
O 0.451400 -0.481340 -0.444910
Fe -0.464910 0.454590 0.458360
Fe 0.443810 -0.487490 0.416250
Fe 0.389500 0.433920 0.396240
Fe 0.487500 0.427500 0.376990
Fe 0.450990 0.393830 0.476900
O 0.437130 0.464870 0.367800
O 0.499500 0.402630 0.433140
O 0.396430 0.426160 0.456770
Fe -0.467900 -0.437340 0.455930
Fe 0.440800 -0.434330 -0.491130
O -0.416900 -0.419550 0.493440
O 0.408490 -0.473110 0.467700
O -0.491470 -0.490910 0.431450
O 0.491280 -0.398880 0.493060
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 1 2 3 8 15 17 22
   pspspin down d -1.00 7 9 10 14 16 18 23
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O13_q0_m1_335aa2ba-aef

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-541.nw NWChem Job #541 curdir=/pspw-pbe-Fe14O13_q0_m-1_624e1899-068 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 773 ########################