HeteroFAM solid_queue entry:801

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

#########################  START NWCHEM INPUT DECK - NWJOB 801 ########################
#
# NWChemJobId: 6a5571755ff3f1e1886843ff
#
#nwchem_input  Ni13O17_q0_m3_7ee6a63d-805.nw
#nwchem_output Ni13O17_q0_m3_7ee6a63d-805.out00
#nwchem_done   Ni13O17_q0_m3_7ee6a63d-805.done
#
#mformula = Ni13O17
#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 4 7 8 10 13
#_heterofam_nwchem_pspspin_2               down d -1.00 2 5 6 9 11 12
#
#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-Ni13O17_q0_m-1_bcc714f2-5d8
#
#permdir pspw-pbe-Ni13O17_q0_m3_7ee6a63d-805
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni13O17 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni13O17_q0_m3_7ee6a63d-805

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 0.453090 -0.476980 0.462050
Ni -0.471250 -0.396680 0.449130
Ni -0.425100 -0.451750 0.498160
Ni 0.459790 0.441570 0.442870
Ni 0.456580 -0.488760 -0.430410
Ni -0.456370 0.469090 0.423520
Ni 0.495100 0.437240 -0.397220
Ni 0.477860 -0.420970 -0.481420
Ni 0.396020 0.451830 -0.489700
Ni -0.397330 -0.471580 0.413720
Ni -0.441970 0.464850 -0.484140
Ni -0.463680 -0.466540 -0.420280
Ni 0.484250 0.416060 -0.480470
O -0.490570 -0.489010 -0.485180
O 0.436510 0.403230 0.484690
O 0.480690 -0.431660 -0.421450
O -0.481350 0.425800 0.466480
O -0.466850 0.418150 -0.443660
O -0.415130 -0.419820 0.437770
O 0.445060 0.449260 -0.439680
O -0.412810 -0.486050 -0.447090
O 0.342160 0.451900 -0.472190
O -0.420490 0.490730 0.374860
O 0.410510 0.476020 0.452550
O -0.463890 -0.399260 -0.486360
O 0.483310 0.489480 0.414490
O 0.428370 -0.460630 -0.479020
O -0.408950 0.491660 0.463740
O 0.496760 0.497520 -0.383160
O 0.469690 -0.414710 0.457390
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 4 7 8 10 13
   pspspin down d -1.00 2 5 6 9 11 12
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni13O17_q0_m3_7ee6a63d-805

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-892.nw NWChem Job #892 curdir=/pspw-pbe-Ni13O17_q0_m-1_bcc714f2-5d8 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 801 ########################