HeteroFAM solid_queue entry:774

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

#########################  START NWCHEM INPUT DECK - NWJOB 774 ########################
#
# NWChemJobId: 6a556e35f14219c76746cee8
#
#nwchem_input  Fe14O14_q0_m1_152fe815-c74.nw
#nwchem_output Fe14O14_q0_m1_152fe815-c74.out00
#nwchem_done   Fe14O14_q0_m1_152fe815-c74.done
#
#mformula = Fe14O14
#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 2 5 11 16 18 24 27
#_heterofam_nwchem_pspspin_2               down d -1.00 4 6 14 17 19 25 28
#
#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-Fe14O14_q0_m-1_93c9494f-51d
#
#permdir pspw-pbe-Fe14O14_q0_m1_152fe815-c74
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O14 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe14O14_q0_m1_152fe815-c74

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 0.471180 0.453940 -0.420350
Fe -0.393210 0.454300 -0.493120
O -0.381250 0.484700 0.449550
Fe -0.465360 0.476170 -0.436550
Fe 0.431750 0.429630 -0.464620
Fe -0.477310 0.399640 0.487850
O -0.439880 0.420980 -0.465240
O 0.457310 0.397300 0.485830
O -0.405380 -0.489160 -0.457330
O -0.470850 0.430340 0.428780
Fe 0.455810 -0.490010 -0.394070
O 0.416410 -0.444640 -0.418710
O -0.489330 -0.461120 -0.425940
Fe -0.439330 -0.430460 -0.459880
O 0.376710 0.464410 -0.483840
Fe -0.370820 -0.463150 0.486010
Fe 0.464250 0.425560 0.425660
Fe -0.440630 0.486650 0.421240
Fe -0.463430 -0.407270 0.454940
O -0.489520 -0.391450 -0.486540
O -0.404080 -0.410190 0.482800
O -0.479220 -0.460450 0.421710
O 0.430610 -0.448160 0.488940
Fe 0.464430 -0.424110 -0.460220
Fe 0.458350 -0.471280 0.435610
O 0.423280 0.475000 0.413930
Fe 0.375470 0.464720 0.453420
Fe 0.384040 -0.471890 -0.469870
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 2 5 11 16 18 24 27
   pspspin down d -1.00 4 6 14 17 19 25 28
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O14_q0_m1_152fe815-c74

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-990.nw NWChem Job #990 curdir=/pspw-pbe-Fe14O14_q0_m-1_93c9494f-51d :label

#########################  END   NWCHEM INPUT DECK - NWJOB 774 ########################