HeteroFAM solid_queue entry:778

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

#########################  START NWCHEM INPUT DECK - NWJOB 778 ########################
#
# NWChemJobId: 6a556e9ad3df1e4020e5a06c
#
#nwchem_input  Fe14O18_q0_m11_4e938cf9-676.nw
#nwchem_output Fe14O18_q0_m11_4e938cf9-676.out00
#nwchem_done   Fe14O18_q0_m11_4e938cf9-676.done
#
#mformula = Fe14O18
#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 7 12 14 15 19 20 26 31
#_heterofam_nwchem_pspspin_2               down d -1.00 2 3 6 16 25 27
#_heterofam_magnetism_compact_up    base=7,14,15,26 stride=5 repeats=2
#
#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-Fe14O18_q0_m-1_3d438bdc-09e
#
#permdir pspw-pbe-Fe14O18_q0_m11_4e938cf9-676
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O18 charge=0 mult=11"
#machinejob:expert

echo

start pspw-pbe-Fe14O18_q0_m11_4e938cf9-676

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 -0.394540 -0.456310 -0.419990
Fe -0.402480 -0.459120 -0.481770
Fe -0.427260 -0.497760 -0.390270
O -0.490310 -0.488880 -0.396320
O 0.419330 -0.468340 -0.443330
Fe 0.413270 0.479480 -0.478310
Fe 0.483010 -0.455620 -0.443710
O 0.466000 -0.397130 -0.469770
O 0.395280 -0.486070 0.471180
O -0.469040 -0.451120 -0.494060
O -0.457240 -0.361460 0.453450
Fe -0.398430 -0.371990 0.454870
O -0.372660 -0.417930 0.481900
Fe 0.411930 -0.426610 -0.499040
Fe 0.438230 -0.482330 0.422310
Fe -0.500000 -0.400300 0.475540
O 0.449850 -0.422450 0.442450
O 0.408490 0.417690 -0.495370
Fe -0.430030 0.421550 -0.474340
Fe -0.496330 0.445240 -0.415650
O -0.489390 0.390610 -0.452150
O -0.427120 0.443620 -0.410850
O -0.411290 0.480490 0.498050
O -0.471200 0.422760 0.463840
Fe 0.476430 0.401050 0.497210
Fe -0.471340 0.488300 0.475360
Fe 0.487970 0.431780 0.407960
O 0.455490 0.378880 0.437760
O 0.499880 0.497850 0.419370
O 0.479550 0.474050 -0.479060
Fe 0.401720 0.412500 0.440820
O 0.422240 0.457550 0.401900
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 7 12 14 15 19 20 26 31
   pspspin down d -1.00 2 3 6 16 25 27
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe14O18_q0_m11_4e938cf9-676

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-481.nw NWChem Job #481 curdir=/pspw-pbe-Fe14O18_q0_m-1_3d438bdc-09e :label

#########################  END   NWCHEM INPUT DECK - NWJOB 778 ########################