HeteroFAM solid_queue entry:337

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

#########################  START NWCHEM INPUT DECK - NWJOB 337 ########################
#
# NWChemJobId: 69e65528602d09314ccdfed0
#
#nwchem_input  Fe48O72.nw
#nwchem_output Fe48O72.out00
#nwchem_done   Fe48O72.done
#
#mformula = Fe48O72
#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 erichome://pspw-pbe-Fe48O72
#
#permdir pspw-pbe-Fe48O72
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 32:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe48O72 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe48O72

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     8.726072 -5.038000 0.000000
     0.000000 10.076000 0.000000
     0.000000 0.000000 13.772000
end

Fe -0.250000 -0.250000 0.355300
Fe -0.250000 -0.250000 0.144700
Fe -0.250000 -0.250000 -0.355300
Fe -0.250000 -0.250000 -0.144700
Fe -0.416666 -0.083333 -0.311367
Fe -0.416666 -0.083333 0.478033
Fe -0.416666 -0.083333 -0.021967
Fe -0.416666 -0.083333 0.188633
Fe -0.083334 -0.416667 0.021967
Fe -0.083334 -0.416667 -0.188633
Fe -0.083334 -0.416667 0.311367
Fe -0.083334 -0.416667 -0.478033
O -0.097051 -0.250000 0.250000
O -0.250000 -0.097051 0.250000
O -0.402950 -0.402950 0.250000
O -0.402950 -0.250000 -0.250000
O -0.250000 -0.402950 -0.250000
O -0.097051 -0.097050 -0.250000
O -0.263717 -0.083333 -0.416667
O -0.416666 -0.430384 -0.416667
O -0.069617 -0.236283 -0.416667
O -0.069617 -0.083334 0.083333
O -0.416666 -0.236284 0.083333
O -0.263717 -0.430384 0.083333
O -0.430384 -0.416667 -0.083333
O -0.083334 -0.263717 -0.083333
O -0.236284 -0.069617 -0.083333
O -0.236284 -0.416667 0.416667
O -0.083334 -0.069617 0.416667
O -0.430384 -0.263717 0.416667
Fe 0.250000 -0.250000 0.355300
Fe 0.250000 -0.250000 0.144700
Fe 0.250000 -0.250000 -0.355300
Fe 0.250000 -0.250000 -0.144700
Fe 0.083334 -0.083333 -0.311367
Fe 0.083334 -0.083333 0.478033
Fe 0.083334 -0.083333 -0.021967
Fe 0.083334 -0.083333 0.188633
Fe 0.416666 -0.416667 0.021967
Fe 0.416666 -0.416667 -0.188633
Fe 0.416666 -0.416667 0.311367
Fe 0.416666 -0.416667 -0.478033
O 0.402950 -0.250000 0.250000
O 0.250000 -0.097050 0.250000
O 0.097051 -0.402950 0.250000
O 0.097051 -0.250000 -0.250000
O 0.250000 -0.402949 -0.250000
O 0.402950 -0.097050 -0.250000
O 0.236284 -0.083333 -0.416667
O 0.083334 -0.430383 -0.416667
O 0.430384 -0.236283 -0.416667
O 0.430384 -0.083333 0.083333
O 0.083334 -0.236283 0.083333
O 0.236284 -0.430383 0.083333
O 0.069617 -0.416666 -0.083333
O 0.416666 -0.263716 -0.083333
O 0.263717 -0.069616 -0.083333
O 0.263717 -0.416667 0.416667
O 0.416666 -0.069616 0.416667
O 0.069617 -0.263717 0.416667
Fe -0.250000 0.250000 0.355300
Fe -0.250000 0.250000 0.144700
Fe -0.250000 0.250000 -0.355300
Fe -0.250000 0.250000 -0.144700
Fe -0.416666 0.416667 -0.311367
Fe -0.416666 0.416667 0.478033
Fe -0.416666 0.416667 -0.021967
Fe -0.416666 0.416667 0.188633
Fe -0.083334 0.083333 0.021967
Fe -0.083334 0.083333 -0.188633
Fe -0.083334 0.083333 0.311367
Fe -0.083334 0.083333 -0.478033
O -0.097051 0.250000 0.250000
O -0.250000 0.402949 0.250000
O -0.402950 0.097050 0.250000
O -0.402950 0.250000 -0.250000
O -0.250000 0.097050 -0.250000
O -0.097051 0.402950 -0.250000
O -0.263717 0.416667 -0.416667
O -0.416666 0.069616 -0.416667
O -0.069617 0.263717 -0.416667
O -0.069617 0.416666 0.083333
O -0.416666 0.263716 0.083333
O -0.263717 0.069616 0.083333
O -0.430384 0.083333 -0.083333
O -0.083334 0.236283 -0.083333
O -0.236284 0.430383 -0.083333
O -0.236284 0.083333 0.416667
O -0.083334 0.430383 0.416667
O -0.430384 0.236283 0.416667
Fe 0.250000 0.250000 0.355300
Fe 0.250000 0.250000 0.144700
Fe 0.250000 0.250000 -0.355300
Fe 0.250000 0.250000 -0.144700
Fe 0.083334 0.416667 -0.311367
Fe 0.083334 0.416667 0.478033
Fe 0.083334 0.416667 -0.021967
Fe 0.083334 0.416667 0.188633
Fe 0.416666 0.083333 0.021967
Fe 0.416666 0.083333 -0.188633
Fe 0.416666 0.083333 0.311367
Fe 0.416666 0.083333 -0.478033
O 0.402950 0.250000 0.250000
O 0.250000 0.402950 0.250000
O 0.097051 0.097050 0.250000
O 0.097051 0.250000 -0.250000
O 0.250000 0.097051 -0.250000
O 0.402950 0.402950 -0.250000
O 0.236284 0.416667 -0.416667
O 0.083334 0.069617 -0.416667
O 0.430384 0.263717 -0.416667
O 0.430384 0.416667 0.083333
O 0.083334 0.263717 0.083333
O 0.236284 0.069617 0.083333
O 0.069617 0.083334 -0.083333
O 0.416666 0.236284 -0.083333
O 0.263717 0.430384 -0.083333
O 0.263717 0.083333 0.416667
O 0.416666 0.430384 0.416667
O 0.069617 0.236283 0.416667
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 1 3 5 7 9 11 31 33 35 37 39 41 61 63 65 67 69 71 91 93 95 97 99 101
   pspspin down d -1.00 2 4 6 8 10 12 32 34 36 38 40 42 62 64 66 68 70 72 92 94 96 98 100 102
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe48O72

task pspw energy ignore

nwpw
    pspspin off
end

task pspw energy ignore


driver; default; maxiter 50; 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-473.nw NWChem Job #473 curdir=erichome://pspw-pbe-Fe48O72 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 337 ########################