HeteroFAM solid_queue entry:784

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

#########################  START NWCHEM INPUT DECK - NWJOB 784 ########################
#
# NWChemJobId: 6a556f672fe6aaffb89e2742
#
#nwchem_input  Ni10O13_q0_m1_afc58661-e04.nw
#nwchem_output Ni10O13_q0_m1_afc58661-e04.out00
#nwchem_done   Ni10O13_q0_m1_afc58661-e04.done
#
#mformula = Ni10O13
#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 3 5 14 16 17
#_heterofam_nwchem_pspspin_2               down d -1.00 1 2 4 15 18
#
#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-Ni10O13_q0_m-1_242d3324-6e4
#
#permdir pspw-pbe-Ni10O13_q0_m1_afc58661-e04
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni10O13 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni10O13_q0_m1_afc58661-e04

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 0.431570 -0.437420 -0.431210
Ni 0.453970 0.470300 -0.425780
Ni 0.441950 -0.487480 0.482780
Ni 0.470680 0.431120 -0.497680
Ni -0.465450 0.406510 -0.439430
O 0.431160 -0.479950 -0.396070
O -0.468950 0.412480 0.497310
O 0.499750 0.496590 -0.469650
O 0.419090 0.462880 -0.479730
O 0.453480 -0.429900 -0.482210
O -0.424320 0.448650 -0.436890
O 0.465220 0.458560 0.448280
O 0.473450 0.411110 -0.437340
Ni -0.496720 0.497090 0.421120
Ni 0.496010 -0.411860 0.422020
Ni -0.430930 -0.458240 0.451610
Ni -0.482310 -0.444500 -0.481200
Ni -0.440310 0.468250 -0.493720
O 0.456330 -0.460590 0.424680
O -0.461680 -0.406280 0.469710
O -0.460250 -0.457090 0.397160
O -0.421970 -0.471280 -0.489450
O -0.439760 0.481060 0.445690
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 3 5 14 16 17
   pspspin down d -1.00 1 2 4 15 18
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni10O13_q0_m1_afc58661-e04

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-505.nw NWChem Job #505 curdir=/pspw-pbe-Ni10O13_q0_m-1_242d3324-6e4 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 784 ########################