HeteroFAM solid_queue entry:768

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

#########################  START NWCHEM INPUT DECK - NWJOB 768 ########################
#
# NWChemJobId: 6a556d8a27db02ce37d084d4
#
#nwchem_input  Fe13O15_q0_m5_1f551b89-a29.nw
#nwchem_output Fe13O15_q0_m5_1f551b89-a29.out00
#nwchem_done   Fe13O15_q0_m5_1f551b89-a29.done
#
#mformula = Fe13O15
#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 3 10 16 17 25
#_heterofam_nwchem_pspspin_2               down d -1.00 2 4 9 15 22 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-Fe13O15_q0_m-1_ee59e487-0ea
#
#permdir pspw-pbe-Fe13O15_q0_m5_1f551b89-a29
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe13O15 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe13O15_q0_m5_1f551b89-a29

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 -0.461920 0.432690 0.471360
Fe 0.490660 0.444800 0.374470
Fe -0.412670 0.492700 -0.465680
Fe -0.463540 -0.439770 0.482480
O 0.427640 -0.453380 0.449060
O -0.493300 -0.498420 0.353980
O -0.450090 0.496570 0.473680
O 0.446750 0.464620 0.413590
Fe -0.445640 -0.495550 0.404510
Fe 0.466930 -0.465470 0.398640
O -0.474350 -0.437110 0.420520
O -0.420320 0.425750 -0.479490
O -0.420670 -0.438690 -0.471350
O -0.456460 0.433230 0.407710
Fe 0.432190 -0.406640 0.489700
Fe 0.437950 -0.454100 -0.435220
Fe 0.434330 0.482650 0.474360
O 0.484990 0.420180 -0.495140
O 0.486820 -0.426260 -0.478190
O -0.434810 -0.499910 -0.404550
O 0.399840 -0.410480 -0.458690
Fe -0.488850 0.482160 -0.376270
Fe 0.448990 0.435340 -0.441110
Fe -0.467240 0.403080 -0.442390
Fe -0.463840 -0.439770 -0.421250
O 0.493690 0.422130 -0.394540
O 0.480670 -0.459930 -0.389120
O 0.422230 0.489580 -0.461070
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 3 10 16 17 25
   pspspin down d -1.00 2 4 9 15 22 23 24
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe13O15_q0_m5_1f551b89-a29

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-791.nw NWChem Job #791 curdir=/pspw-pbe-Fe13O15_q0_m-1_ee59e487-0ea :label

#########################  END   NWCHEM INPUT DECK - NWJOB 768 ########################