HeteroFAM solid_queue entry:785

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

#########################  START NWCHEM INPUT DECK - NWJOB 785 ########################
#
# NWChemJobId: 6a556f80e85e1685bbcd0d7e
#
#nwchem_input  Ni10O14_q0_m5_cf077f84-8b0.nw
#nwchem_output Ni10O14_q0_m5_cf077f84-8b0.out00
#nwchem_done   Ni10O14_q0_m5_cf077f84-8b0.done
#
#mformula = Ni10O14
#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 4 12 14 15 16
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 13 17
#
#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-Ni10O14_q0_m-1_b50675a5-336
#
#permdir pspw-pbe-Ni10O14_q0_m5_cf077f84-8b0
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni10O14 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni10O14_q0_m5_cf077f84-8b0

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 0.437300 -0.405230 -0.472460
Ni -0.488300 0.443940 -0.445050
Ni -0.454670 -0.413460 -0.463210
Ni 0.462990 -0.469030 -0.426270
O 0.370060 0.373240 0.475330
O -0.429080 0.453050 -0.454000
O 0.486830 0.481740 -0.406250
O 0.488820 -0.414740 -0.438740
O -0.406640 -0.437910 -0.436110
O 0.409410 -0.451190 -0.446310
O 0.483280 0.399080 -0.471710
Ni -0.402610 -0.490380 -0.464500
Ni 0.485290 -0.414540 0.452490
Ni -0.442390 -0.462740 0.446790
Ni 0.472130 0.408850 0.470340
Ni 0.489640 0.474690 0.429420
Ni -0.420750 0.442810 0.483420
O -0.398540 -0.497790 0.472740
O 0.404830 0.373530 0.453620
O 0.445560 0.435730 0.423110
O -0.471350 0.431860 0.448900
O 0.435800 -0.386840 0.471590
O -0.456640 -0.407770 0.475690
O 0.499040 -0.466920 0.421150
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 4 12 14 15 16
   pspspin down d -1.00 2 3 13 17
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni10O14_q0_m5_cf077f84-8b0

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-654.nw NWChem Job #654 curdir=/pspw-pbe-Ni10O14_q0_m-1_b50675a5-336 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 785 ########################