HeteroFAM solid_queue entry:790

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

#########################  START NWCHEM INPUT DECK - NWJOB 790 ########################
#
# NWChemJobId: 6a556ff9e5fc9021d10837e0
#
#nwchem_input  Ni11O14_q0_m3_a73019b0-43a.nw
#nwchem_output Ni11O14_q0_m3_a73019b0-43a.out00
#nwchem_done   Ni11O14_q0_m3_a73019b0-43a.done
#
#mformula = Ni11O14
#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 14 16 18 19
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 5 15 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-Ni11O14_q0_m-1_508e35b3-90d
#
#permdir pspw-pbe-Ni11O14_q0_m3_a73019b0-43a
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni11O14 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni11O14_q0_m3_a73019b0-43a

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 0.476020 0.434090 -0.471090
Ni -0.435800 0.460710 -0.486120
Ni -0.482080 0.480320 -0.410850
Ni 0.421540 0.497450 -0.439520
Ni 0.456860 0.462790 0.447780
O 0.417160 -0.444880 -0.454610
O -0.491200 -0.458220 -0.409380
O -0.469680 0.426840 -0.438920
O -0.423020 0.493530 -0.426750
O 0.435180 0.447570 0.390980
O -0.490600 0.435970 0.474610
O 0.424980 0.472540 -0.497860
O 0.459660 0.461170 -0.409930
Ni -0.439660 -0.452380 -0.447010
Ni -0.457870 0.478810 0.430940
Ni -0.480460 -0.436530 0.478210
Ni 0.434230 -0.460180 0.482590
Ni 0.475120 -0.416170 -0.448510
Ni 0.479820 0.449130 0.357890
O -0.404530 0.466150 0.458220
O -0.434320 -0.472210 0.492680
O -0.461840 -0.402200 -0.471480
O 0.489990 -0.477930 0.442700
O 0.467940 -0.405790 0.484230
O -0.467430 0.459430 0.371180
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 4 14 16 18 19
   pspspin down d -1.00 2 3 5 15 17
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni11O14_q0_m3_a73019b0-43a

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-235.nw NWChem Job #235 curdir=/pspw-pbe-Ni11O14_q0_m-1_508e35b3-90d :label

#########################  END   NWCHEM INPUT DECK - NWJOB 790 ########################