HeteroFAM solid_queue entry:625

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

#########################  START NWCHEM INPUT DECK - NWJOB 625 ########################
#
# NWChemJobId: 6a359723fcb7f8d5bbb64f78
#
#nwchem_input  Ni6O10_q0_m1_bb83641e-944.nw
#nwchem_output Ni6O10_q0_m1_bb83641e-944.out00
#nwchem_done   Ni6O10_q0_m1_bb83641e-944.done
#
#mformula = Ni6O10
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#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-Ni6O10_q0_m-1_0751e1d3-601
#
#permdir pspw-pbe-Ni6O10_q0_m1_bb83641e-944
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni6O10 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Ni6O10_q0_m1_bb83641e-944

memory 1900 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 -0.435400 0.450510 0.495230
Ni 0.483950 0.496970 0.436940
Ni 0.483360 0.448180 -0.463310
O 0.429580 0.449130 -0.435460
O -0.467570 0.415430 -0.471420
O -0.450640 0.482020 0.446740
O 0.456350 0.469560 0.484440
O -0.404860 0.497380 -0.485700
Ni 0.428910 -0.496700 -0.460760
Ni -0.443210 -0.467310 0.482810
Ni 0.488910 -0.438010 -0.478940
O -0.496670 -0.446060 0.460600
O 0.487030 -0.486150 -0.439280
O -0.452370 -0.426330 -0.475430
O 0.427630 -0.440560 -0.480090
O 0.465000 0.491930 0.383630
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 9 10
   pspspin down d -1.00 1 2 11
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni6O10_q0_m1_bb83641e-944

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-504.nw NWChem Job #504 curdir=/pspw-pbe-Ni6O10_q0_m-1_0751e1d3-601 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 625 ########################