HeteroFAM solid_queue entry:772

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

#########################  START NWCHEM INPUT DECK - NWJOB 772 ########################
#
# NWChemJobId: 6a556dfef035c1728f0727a8
#
#nwchem_input  Fe13O19_q0_m15_df35ad8e-911.nw
#nwchem_output Fe13O19_q0_m15_df35ad8e-911.out00
#nwchem_done   Fe13O19_q0_m15_df35ad8e-911.done
#
#mformula = Fe13O19
#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 1 8 11 12 22 23 25 28
#_heterofam_nwchem_pspspin_2               down d -1.00 3 4 17 21 29
#
#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-Fe13O19_q0_m-1_92391677-fa9
#
#permdir pspw-pbe-Fe13O19_q0_m15_df35ad8e-911
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O19 charge=0 mult=15"
#machinejob:expert

echo

start pspw-pbe-Fe13O19_q0_m15_df35ad8e-911

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

Fe 0.467590 -0.450810 -0.418570
O 0.461310 0.495900 -0.454210
Fe -0.359600 0.472580 -0.460830
Fe -0.434490 -0.486430 -0.417100
O -0.451840 -0.488820 -0.481310
O -0.411270 0.454810 -0.413860
O -0.349090 0.411350 -0.460610
Fe -0.442080 0.457660 0.478270
O -0.444220 0.402880 -0.493640
O -0.479810 -0.457710 -0.386590
Fe -0.407610 0.398810 -0.444410
Fe -0.400440 -0.451070 0.499050
O -0.381430 0.486070 0.478960
O -0.420500 -0.392480 0.492430
O -0.483320 -0.432100 0.444860
O -0.376070 -0.465710 -0.442210
Fe 0.402910 -0.492770 -0.475130
O 0.389840 0.455100 0.489780
O 0.405000 -0.434220 -0.445200
O 0.431410 0.398640 0.432480
Fe 0.435710 0.468860 0.440130
Fe 0.377940 0.397810 0.466960
Fe 0.393670 0.411790 0.380720
O 0.344000 0.397290 0.415520
Fe 0.493150 -0.474090 0.486280
O 0.426910 -0.464000 0.469410
O 0.462320 -0.357650 0.473540
Fe 0.430990 -0.403790 -0.498860
Fe -0.480100 -0.383050 0.479760
O 0.409460 0.470690 0.383080
O 0.489410 -0.417060 -0.469900
O -0.499740 0.471520 0.451180
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 1 8 11 12 22 23 25 28
   pspspin down d -1.00 3 4 17 21 29
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O19_q0_m15_df35ad8e-911

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-795.nw NWChem Job #795 curdir=/pspw-pbe-Fe13O19_q0_m-1_92391677-fa9 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 772 ########################