HeteroFAM solid_queue entry:799

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

#########################  START NWCHEM INPUT DECK - NWJOB 799 ########################
#
# NWChemJobId: 6a55714303f08afbc442ddeb
#
#nwchem_input  Ni13O15_q0_m3_924000b9-438.nw
#nwchem_output Ni13O15_q0_m3_924000b9-438.out00
#nwchem_done   Ni13O15_q0_m3_924000b9-438.done
#
#mformula = Ni13O15
#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 5 6 16 17 18
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 4 7 15 19 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-Ni13O15_q0_m-1_03c20b01-fb1
#
#permdir pspw-pbe-Ni13O15_q0_m3_924000b9-438
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni13O15 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni13O15_q0_m3_924000b9-438

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 -0.487410 0.424680 0.444610
Ni 0.394640 -0.480470 -0.484520
Ni -0.401720 -0.475530 0.483460
Ni 0.448050 -0.404950 0.477060
Ni -0.466280 -0.411790 0.483640
Ni -0.474160 -0.484290 0.431640
Ni 0.432690 -0.486550 0.436970
O 0.484430 -0.437810 0.437330
O -0.434400 0.471670 0.450990
O 0.486590 -0.384700 -0.479780
O 0.482150 0.475710 0.419620
O -0.428760 -0.442230 0.438990
O 0.392080 0.473610 0.471990
O 0.396700 -0.435680 0.470590
Ni 0.424490 0.430600 0.497490
Ni 0.480650 0.481260 -0.430630
Ni 0.484450 -0.427820 -0.434820
Ni -0.498640 0.399350 -0.471200
Ni -0.435450 -0.490690 -0.437900
Ni -0.420740 0.440150 -0.493240
O -0.428820 -0.438440 -0.470780
O 0.447860 0.432070 -0.445790
O -0.386630 0.486610 -0.469190
O -0.448150 0.390100 0.488190
O -0.464600 0.450640 -0.440560
O -0.483240 -0.473850 -0.404790
O 0.440040 -0.473660 -0.444020
O 0.464190 0.392020 0.474660
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 5 6 16 17 18
   pspspin down d -1.00 2 3 4 7 15 19 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni13O15_q0_m3_924000b9-438

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-524.nw NWChem Job #524 curdir=/pspw-pbe-Ni13O15_q0_m-1_03c20b01-fb1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 799 ########################