HeteroFAM solid_queue entry:651

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

#########################  START NWCHEM INPUT DECK - NWJOB 651 ########################
#
# NWChemJobId: 6a43f20aeb0a34777380eb97
#
#nwchem_input  Fe10O10_q0_m1_519fb92a-c8e.nw
#nwchem_output Fe10O10_q0_m1_519fb92a-c8e.out00
#nwchem_done   Fe10O10_q0_m1_519fb92a-c8e.done
#
#mformula = Fe10O10
#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-Fe10O10_q0_m-1_46fdd779-278
#
#permdir pspw-pbe-Fe10O10_q0_m1_519fb92a-c8e
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe10O10 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe10O10_q0_m1_519fb92a-c8e

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

Fe -0.473540 0.456840 0.473930
Fe 0.427300 0.404650 0.450920
Fe 0.428160 -0.484200 0.459090
Fe -0.448860 -0.452680 0.447150
Fe 0.470010 0.385670 -0.474910
O 0.492660 0.401660 0.468190
O 0.422380 -0.489370 -0.472340
O 0.408020 0.391690 -0.480820
O -0.433370 -0.393370 0.472230
O 0.396690 0.461230 0.449310
O 0.492540 -0.479460 0.467500
Fe -0.390110 -0.398980 -0.480630
Fe -0.411620 0.496450 -0.468840
Fe 0.391330 0.454630 -0.479810
Fe 0.484220 -0.476510 -0.463200
Fe -0.475860 -0.377560 -0.481800
O 0.498660 -0.419440 -0.446480
O -0.390370 -0.450460 -0.448060
O -0.471450 0.476830 -0.458480
O -0.416800 0.492360 0.467040
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 2 4 5 12 15
   pspspin down d -1.00 1 3 13 14 16
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe10O10_q0_m1_519fb92a-c8e

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-113.nw NWChem Job #113 curdir=/pspw-pbe-Fe10O10_q0_m-1_46fdd779-278 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 651 ########################