HeteroFAM solid_queue entry:300

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

#########################  START NWCHEM INPUT DECK - NWJOB 300 ########################
#
# NWChemJobId: 69dff6c01825a364aaf31a8b
#
#nwchem_input  Fe7O11.nw
#nwchem_output Fe7O11.out00
#nwchem_done   Fe7O11.done
#
#mformula = Fe7O11
#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-Fe7O11
#
#permdir pspw-pbe-Fe7O11
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe7O11 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe7O11

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 -0.473490 -0.443810 -0.483940
O -0.446500 -0.490610 0.406710
O 0.468190 -0.440110 -0.455600
Fe 0.433270 -0.458210 0.492030
O 0.490230 -0.443730 0.462400
Fe 0.495870 -0.497940 0.425930
O 0.431500 0.495960 0.444250
O 0.414220 0.491790 -0.471390
Fe 0.441710 0.447950 0.489630
Fe -0.406570 -0.491220 0.454710
O 0.499610 0.445710 0.458670
O 0.462750 0.495300 -0.373250
Fe 0.468350 0.495000 -0.429720
O 0.478440 0.432780 -0.459050
O -0.467630 -0.498590 -0.452630
O -0.417390 -0.442350 0.492860
Fe -0.463590 0.447070 -0.487460
O -0.408980 0.455000 0.485830
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 4 6 13 17
   pspspin down d -1.00 1 9 10
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe7O11

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-628.nw NWChem Job #628 curdir=/pspw-pbe-Fe7O11 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 300 ########################