HeteroFAM solid_queue entry:781

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

#########################  START NWCHEM INPUT DECK - NWJOB 781 ########################
#
# NWChemJobId: 6a556f1b4bdaad75a6dde518
#
#nwchem_input  Ni11O10_q0_m3_b21b832b-855.nw
#nwchem_output Ni11O10_q0_m3_b21b832b-855.out00
#nwchem_done   Ni11O10_q0_m3_b21b832b-855.done
#
#mformula = Ni11O10
#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 2 3 5 14 15 16
#_heterofam_nwchem_pspspin_2               down d -1.00 1 4 11 12 13
#
#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-Ni11O10_q0_m-1_c3e55d80-ec1
#
#permdir pspw-pbe-Ni11O10_q0_m3_b21b832b-855
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni11O10 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni11O10_q0_m3_b21b832b-855

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 0.470740 0.407830 0.452940
Ni -0.440460 -0.483920 -0.455980
Ni -0.430130 -0.438090 0.463610
Ni -0.451200 0.437950 0.488140
Ni 0.498360 0.427750 -0.442550
O -0.453580 -0.495920 0.478010
O -0.408070 -0.429080 -0.475740
O -0.477600 0.436070 0.427110
O -0.488010 -0.446140 -0.429300
O -0.443790 0.452850 -0.447530
Ni 0.458410 -0.470230 -0.444420
Ni 0.496270 0.493630 0.440770
Ni 0.471030 -0.434240 0.477960
Ni -0.464120 -0.398330 -0.464690
Ni 0.410850 -0.481630 0.439130
Ni 0.425540 0.466720 -0.493030
O 0.433600 0.458960 0.442970
O -0.497930 0.392610 -0.494790
O 0.450290 0.466610 -0.435760
O 0.421650 -0.464800 -0.498770
O -0.481880 -0.398600 0.471910
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 2 3 5 14 15 16
   pspspin down d -1.00 1 4 11 12 13
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni11O10_q0_m3_b21b832b-855

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-115.nw NWChem Job #115 curdir=/pspw-pbe-Ni11O10_q0_m-1_c3e55d80-ec1 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 781 ########################