HeteroFAM solid_queue entry:661

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

#########################  START NWCHEM INPUT DECK - NWJOB 661 ########################
#
# NWChemJobId: 6a43f3da623b272efb13648b
#
#nwchem_input  Fe12O14_q0_m11_c1b6f46a-d8e.nw
#nwchem_output Fe12O14_q0_m11_c1b6f46a-d8e.out00
#nwchem_done   Fe12O14_q0_m11_c1b6f46a-d8e.done
#
#mformula = Fe12O14
#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-Fe12O14_q0_m-1_e517f61b-e25
#
#permdir pspw-pbe-Fe12O14_q0_m11_c1b6f46a-d8e
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O14 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe12O14_q0_m11_c1b6f46a-d8e

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 -0.457470 0.433340 0.445700
Fe -0.492820 0.424960 -0.469410
Fe 0.424160 0.464790 -0.442450
Fe -0.489280 -0.489900 0.417240
Fe -0.496940 -0.488550 -0.412020
Fe -0.395700 -0.477070 0.435210
Fe -0.447820 -0.464990 -0.487740
Fe 0.437780 -0.423600 -0.441410
O -0.496500 -0.433780 -0.458930
O -0.385920 -0.488270 0.496450
O 0.449240 -0.468590 0.437580
O 0.484940 0.444100 0.417950
O 0.487240 0.449090 -0.415070
O 0.447630 0.418510 -0.490190
O -0.436150 -0.496480 -0.429090
O -0.488540 0.481520 0.491660
Fe 0.446030 0.464840 0.464350
Fe 0.394780 -0.453730 0.474320
Fe -0.400010 0.459730 -0.465480
Fe 0.481110 -0.417040 0.473230
O -0.435440 0.411470 -0.496050
O 0.396260 0.490210 -0.497400
O -0.457520 -0.438000 0.451710
O 0.438950 -0.477520 -0.408480
O -0.428500 0.476430 0.408090
O 0.420490 -0.401480 -0.499750
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 1 2 5 6 8 17 18
   pspspin down d -1.00 3 4 7 19 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O14_q0_m11_c1b6f46a-d8e

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-264.nw NWChem Job #264 curdir=/pspw-pbe-Fe12O14_q0_m-1_e517f61b-e25 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 661 ########################