HeteroFAM solid_queue entry:791

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

#########################  START NWCHEM INPUT DECK - NWJOB 791 ########################
#
# NWChemJobId: 6a55701f2147f2c6d6b77fc0
#
#nwchem_input  Ni11O15_q0_m3_cbf95184-995.nw
#nwchem_output Ni11O15_q0_m3_cbf95184-995.out00
#nwchem_done   Ni11O15_q0_m3_cbf95184-995.done
#
#mformula = Ni11O15
#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 2 5 6 17 18
#_heterofam_nwchem_pspspin_2               down d -1.00 3 4 7 15 16
#
#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-Ni11O15_q0_m-1_c26ace5b-ac9
#
#permdir pspw-pbe-Ni11O15_q0_m3_cbf95184-995
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni11O15 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni11O15_q0_m3_cbf95184-995

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 -0.452220 0.499200 -0.476580
Ni -0.407910 0.464090 0.459190
Ni 0.484090 0.444690 0.465730
Ni -0.476740 0.409060 -0.467620
Ni 0.454960 -0.475520 0.435430
Ni -0.458180 -0.470550 0.421490
Ni 0.491390 -0.380310 0.425610
O -0.456790 0.428850 0.476890
O 0.488530 -0.432570 0.403420
O 0.496130 0.482170 0.418200
O 0.472830 0.396810 -0.498740
O -0.462390 -0.454220 0.485040
O -0.407330 0.496490 0.409570
O -0.393520 0.496900 -0.492340
Ni 0.491930 -0.416420 -0.493920
Ni 0.499300 0.455370 -0.408770
Ni 0.427490 -0.492810 -0.482650
Ni 0.429410 -0.479200 -0.384080
O 0.428430 0.475720 0.462490
O 0.437680 -0.439110 0.482460
O 0.399270 -0.475800 -0.430150
O 0.496490 0.395890 -0.415970
O -0.499000 -0.359590 0.476450
O -0.443570 0.453010 -0.435420
O 0.472370 0.490240 -0.368350
O 0.487340 0.487590 -0.467380
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 2 5 6 17 18
   pspspin down d -1.00 3 4 7 15 16
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni11O15_q0_m3_cbf95184-995

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-957.nw NWChem Job #957 curdir=/pspw-pbe-Ni11O15_q0_m-1_c26ace5b-ac9 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 791 ########################