HeteroFAM solid_queue entry:798

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

#########################  START NWCHEM INPUT DECK - NWJOB 798 ########################
#
# NWChemJobId: 6a55710f1dbe0cdc4f37b629
#
#nwchem_input  Ni13O13_q0_m3_3e258975-308.nw
#nwchem_output Ni13O13_q0_m3_3e258975-308.out00
#nwchem_done   Ni13O13_q0_m3_3e258975-308.done
#
#mformula = Ni13O13
#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 8 10 15 21 23
#_heterofam_nwchem_pspspin_2               down d -1.00 2 7 9 13 14 16 22
#
#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-Ni13O13_q0_m-1_9be21eb5-344
#
#permdir pspw-pbe-Ni13O13_q0_m3_3e258975-308
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni13O13 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni13O13_q0_m3_3e258975-308

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 0.464030 -0.414280 -0.461540
Ni 0.406000 -0.480560 -0.475800
O -0.474370 -0.412710 -0.452190
O 0.401630 -0.413070 -0.468690
O 0.474660 -0.416220 0.472050
O 0.459140 -0.476620 -0.433440
Ni -0.418000 -0.474740 0.417850
Ni -0.463700 -0.443980 0.490640
Ni 0.407480 -0.409560 0.467240
Ni 0.463120 -0.473950 0.444170
O -0.476700 -0.482730 0.433270
O 0.403340 -0.474080 0.456850
Ni -0.391730 0.479710 0.483080
Ni 0.467500 0.461300 -0.436210
Ni -0.473410 -0.470710 -0.425020
Ni -0.449180 0.446870 -0.458660
O -0.479850 0.468150 -0.405470
O 0.415880 0.455750 -0.469730
O -0.431260 -0.491770 -0.475840
O 0.492070 0.409380 -0.464810
Ni 0.447320 0.431930 0.482940
Ni -0.464520 0.455730 0.439110
Ni -0.476550 0.382740 0.484550
O 0.487920 0.413220 0.439280
O -0.365020 -0.494100 0.433540
O -0.425800 0.424290 0.482830
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 8 10 15 21 23
   pspspin down d -1.00 2 7 9 13 14 16 22
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni13O13_q0_m3_3e258975-308

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-608.nw NWChem Job #608 curdir=/pspw-pbe-Ni13O13_q0_m-1_9be21eb5-344 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 798 ########################