HeteroFAM solid_queue entry:769

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

#########################  START NWCHEM INPUT DECK - NWJOB 769 ########################
#
# NWChemJobId: 6a556da84f730b67a05b56c3
#
#nwchem_input  Fe13O16_q0_m15_350007e2-482.nw
#nwchem_output Fe13O16_q0_m15_350007e2-482.out00
#nwchem_done   Fe13O16_q0_m15_350007e2-482.done
#
#mformula = Fe13O16
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#_heterofam_nwchem_pspspin_1               up d -1.00 5 16 17 21 22
#_heterofam_nwchem_pspspin_2               down d -1.00 3 4 9 11 15 18 23 24
#
#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-Fe13O16_q0_m-1_0ec6ccf6-c47
#
#permdir pspw-pbe-Fe13O16_q0_m15_350007e2-482
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O16 charge=0 mult=15"
#machinejob:expert

echo

start pspw-pbe-Fe13O16_q0_m15_350007e2-482

memory 2900 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

O -0.489730 0.498680 -0.497930
O -0.425350 0.416810 -0.485240
Fe 0.466970 0.395030 0.498980
Fe -0.453570 0.423630 -0.429380
Fe -0.450020 0.444220 0.458940
O 0.487580 0.424210 0.446260
O -0.382910 0.472220 0.463850
O 0.485120 0.418400 -0.440670
Fe -0.494240 -0.471090 0.442560
O -0.455110 -0.420160 0.449670
Fe -0.405590 -0.468390 0.453450
O -0.425360 0.478990 -0.418300
O -0.400400 -0.464480 -0.481410
O -0.448810 0.494540 0.416230
Fe -0.385240 0.471860 -0.473170
Fe 0.460740 0.477010 -0.456970
Fe 0.367690 0.482950 -0.490340
Fe 0.429310 0.462270 0.437390
O 0.369730 -0.498690 0.451390
O 0.484410 -0.482480 -0.414440
Fe -0.456630 -0.469530 -0.445860
Fe -0.487890 -0.387620 0.492880
Fe 0.454660 -0.429750 -0.444140
Fe 0.409830 -0.445140 0.463500
O 0.450460 -0.402400 0.492760
O 0.414950 0.439290 -0.495280
O -0.479530 -0.408520 -0.448230
O 0.409530 -0.474770 -0.465860
O 0.449410 -0.477110 0.419330
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 15
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 5 16 17 21 22
   pspspin down d -1.00 3 4 9 11 15 18 23 24
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O16_q0_m15_350007e2-482

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-980.nw NWChem Job #980 curdir=/pspw-pbe-Fe13O16_q0_m-1_0ec6ccf6-c47 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 769 ########################