HeteroFAM solid_queue entry:608

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

#########################  START NWCHEM INPUT DECK - NWJOB 608 ########################
#
# NWChemJobId: 6a346de0c1c20d20d17244d2
#
#nwchem_input  Fe9O11_q0_m5_aec77666-4db.nw
#nwchem_output Fe9O11_q0_m5_aec77666-4db.out00
#nwchem_done   Fe9O11_q0_m5_aec77666-4db.done
#
#mformula = Fe9O11
#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-Fe9O11_q0_m-1_6b1848e8-f53
#
#permdir pspw-pbe-Fe9O11_q0_m5_aec77666-4db
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe9O11 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe9O11_q0_m5_aec77666-4db

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 0.414640 -0.486020 -0.492860
Fe 0.489340 -0.498270 -0.436830
O 0.452720 0.464030 -0.476400
O 0.412230 -0.475440 0.443720
O 0.487650 -0.401960 0.459560
O -0.487980 0.497370 -0.378800
O 0.480490 0.428410 0.432840
Fe -0.496880 0.434140 0.493060
Fe -0.468760 0.472110 0.413240
Fe 0.438490 0.472400 0.413570
O 0.488770 -0.486320 0.388120
O -0.437140 0.462050 0.467550
Fe 0.496900 -0.415600 -0.481810
Fe -0.439840 0.462120 -0.392270
O -0.465190 0.443850 -0.449490
O 0.449720 -0.446510 -0.452690
O -0.391590 0.486210 -0.421650
Fe 0.460440 -0.438950 0.419320
O -0.463500 -0.463270 -0.470770
Fe -0.420510 0.489640 -0.477430
end


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

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 9 13 14
   pspspin down d -1.00 2 8 10 18 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe9O11_q0_m5_aec77666-4db

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-647.nw NWChem Job #647 curdir=/pspw-pbe-Fe9O11_q0_m-1_6b1848e8-f53 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 608 ########################