HeteroFAM solid_queue entry:819

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

#########################  START NWCHEM INPUT DECK - NWJOB 819 ########################
#
# NWChemJobId: 6a7b8096bbf260839641f607
#
#nwchem_input  Fe15O13_q0_m3_2ee74fb5-f01.nw
#nwchem_output Fe15O13_q0_m3_2ee74fb5-f01.out00
#nwchem_done   Fe15O13_q0_m3_2ee74fb5-f01.done
#
#mformula = Fe15O13
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#
#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-Fe15O13_q0_m-1_1e2f37bb-818
#
#permdir pspw-pbe-Fe15O13_q0_m3_2ee74fb5-f01
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe15O13 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Fe15O13_q0_m3_2ee74fb5-f01

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 0.418480 0.481520 0.443320
Fe 0.475640 0.485410 -0.400030
Fe 0.474940 -0.416640 -0.428240
Fe 0.383390 -0.463690 -0.432620
Fe -0.428560 -0.453780 -0.399110
Fe 0.423410 0.434200 -0.461190
Fe 0.444980 -0.422290 0.481010
O -0.491790 -0.415310 -0.486970
O 0.496300 0.437930 -0.442060
O 0.463810 -0.470540 0.443830
O -0.491980 -0.458960 -0.390800
O 0.435500 0.426670 0.476930
O 0.415900 -0.416380 -0.460150
O 0.410360 0.480220 -0.417750
Fe -0.438810 0.453710 -0.442830
Fe -0.432310 -0.396610 -0.489450
Fe 0.486130 -0.498160 0.376550
Fe 0.461760 0.404570 0.405820
Fe -0.494720 0.422270 0.491700
Fe -0.435120 0.447130 0.419830
Fe -0.465370 -0.465300 0.457080
Fe -0.382840 -0.489820 -0.492400
O 0.438220 0.458610 0.381020
O -0.453600 -0.496220 0.396350
O -0.479490 0.400140 0.431050
O -0.394510 -0.499850 -0.426930
O -0.401160 -0.437570 0.475590
O -0.438540 0.468750 0.490450
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe15O13_q0_m3_2ee74fb5-f01

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-156.nw NWChem Job #156 curdir=/pspw-pbe-Fe15O13_q0_m-1_1e2f37bb-818 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 819 ########################