HeteroFAM solid_queue entry:658

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

#########################  START NWCHEM INPUT DECK - NWJOB 658 ########################
#
# NWChemJobId: 6a43f381062af63383fbe863
#
#nwchem_input  Fe12O11_q0_m11_d37b7599-294.nw
#nwchem_output Fe12O11_q0_m11_d37b7599-294.out00
#nwchem_done   Fe12O11_q0_m11_d37b7599-294.done
#
#mformula = Fe12O11
#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-Fe12O11_q0_m-1_3d7ae896-292
#
#permdir pspw-pbe-Fe12O11_q0_m11_d37b7599-294
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O11 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe12O11_q0_m11_d37b7599-294

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 0.450290 -0.433190 -0.440080
O 0.471490 -0.412230 -0.499790
Fe 0.382960 -0.482760 -0.496130
O 0.496800 0.429240 0.424970
O 0.404470 -0.479950 -0.436560
Fe 0.445350 0.443790 0.462870
Fe 0.435360 0.463060 -0.425990
Fe 0.462370 -0.445460 0.445900
O 0.449610 0.422380 -0.476640
O 0.419610 -0.495780 0.454750
O 0.496760 0.457100 -0.401030
O -0.486920 -0.434770 -0.417530
Fe -0.466160 -0.493120 -0.408870
Fe -0.408100 0.493770 -0.496190
O -0.412090 -0.440630 0.496640
Fe -0.465850 -0.415030 -0.478280
Fe -0.429290 -0.453160 0.434210
O -0.416170 0.479800 0.434440
O -0.430750 0.434520 -0.478630
Fe -0.488450 0.417740 -0.453460
Fe -0.446350 0.423620 0.457800
Fe -0.476520 0.479070 0.392860
O -0.488410 -0.458000 0.404750
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 11
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 3 7 8 16 20 21 22
   pspspin down d -1.00 1 6 13 14 17
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O11_q0_m11_d37b7599-294

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-174.nw NWChem Job #174 curdir=/pspw-pbe-Fe12O11_q0_m-1_3d7ae896-292 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 658 ########################