HeteroFAM solid_queue entry:782

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

#########################  START NWCHEM INPUT DECK - NWJOB 782 ########################
#
# NWChemJobId: 6a556f36d8e1f8488023eb0b
#
#nwchem_input  Ni10O11_q0_m1_f66c6bde-493.nw
#nwchem_output Ni10O11_q0_m1_f66c6bde-493.out00
#nwchem_done   Ni10O11_q0_m1_f66c6bde-493.done
#
#mformula = Ni10O11
#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 11 12 13
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 5 14 15
#
#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-Ni10O11_q0_m-1_20de8cd1-dbf
#
#permdir pspw-pbe-Ni10O11_q0_m1_f66c6bde-493
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni10O11 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni10O11_q0_m1_f66c6bde-493

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 0.481000 -0.390900 0.499970
Ni 0.451300 -0.449480 -0.410950
Ni -0.493070 -0.420470 0.423780
Ni 0.428180 -0.458470 0.493470
Ni -0.424510 -0.446920 0.468260
O 0.450870 -0.419070 0.449230
O -0.410560 0.493850 0.480680
O -0.462030 -0.397560 0.477480
O 0.443170 -0.417460 -0.457420
O -0.450860 -0.462100 0.408460
Ni -0.485070 0.392740 -0.459730
Ni -0.446010 0.479410 0.427020
Ni -0.436960 0.447610 -0.490860
Ni 0.452080 0.458990 -0.444450
Ni 0.463260 0.434310 0.473130
O -0.482270 0.453530 -0.447080
O 0.440390 0.498470 -0.396080
O -0.427270 0.390930 -0.471440
O 0.429860 0.481050 0.497520
O -0.478700 0.435780 0.453850
O 0.457190 0.395760 -0.474840
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 1 4 11 12 13
   pspspin down d -1.00 2 3 5 14 15
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni10O11_q0_m1_f66c6bde-493

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-747.nw NWChem Job #747 curdir=/pspw-pbe-Ni10O11_q0_m-1_20de8cd1-dbf :label

#########################  END   NWCHEM INPUT DECK - NWJOB 782 ########################