HeteroFAM solid_queue entry:800

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

#########################  START NWCHEM INPUT DECK - NWJOB 800 ########################
#
# NWChemJobId: 6a55715cdfd406f9b737325e
#
#nwchem_input  Ni13O16_q0_m3_0848aab8-1d2.nw
#nwchem_output Ni13O16_q0_m3_0848aab8-1d2.out00
#nwchem_done   Ni13O16_q0_m3_0848aab8-1d2.done
#
#mformula = Ni13O16
#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 3 15 16 19 20
#_heterofam_nwchem_pspspin_2               down d -1.00 2 4 5 6 17 18 21
#
#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-Ni13O16_q0_m-1_47fe9c41-9e1
#
#permdir pspw-pbe-Ni13O16_q0_m3_0848aab8-1d2
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni13O16 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni13O16_q0_m3_0848aab8-1d2

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

Ni 0.432040 0.462150 0.474930
Ni 0.451020 -0.465890 0.419650
Ni 0.490830 0.458240 0.412360
Ni 0.474550 0.405120 -0.475130
Ni -0.458960 -0.487390 0.460680
Ni -0.458870 0.404350 0.465120
O -0.474040 0.372910 -0.484390
O 0.431320 0.475430 0.411600
O -0.405350 0.412240 0.490450
O 0.428280 0.445920 -0.464810
O 0.477810 0.411750 0.454980
O -0.451240 0.450880 0.427800
O -0.493520 -0.483160 0.400080
O -0.432370 0.494190 -0.479010
Ni 0.491240 -0.391370 0.457050
Ni 0.439420 -0.437880 -0.491470
Ni 0.487880 -0.424720 -0.414470
Ni -0.452530 -0.405220 -0.480630
Ni -0.442520 -0.481050 -0.424200
Ni 0.466490 0.486730 -0.432440
Ni -0.441190 0.433800 -0.466310
O 0.435190 -0.459310 -0.433050
O -0.444070 -0.417240 -0.422610
O -0.494910 0.438020 -0.432080
O 0.432780 -0.414880 0.446800
O -0.452420 -0.420450 0.460990
O 0.485800 -0.390740 -0.476070
O -0.496310 -0.484030 -0.392310
O 0.473650 -0.488400 0.486520
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 3 15 16 19 20
   pspspin down d -1.00 2 4 5 6 17 18 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni13O16_q0_m3_0848aab8-1d2

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-906.nw NWChem Job #906 curdir=/pspw-pbe-Ni13O16_q0_m-1_47fe9c41-9e1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 800 ########################