HeteroFAM solid_queue entry:818

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

#########################  START NWCHEM INPUT DECK - NWJOB 818 ########################
#
# NWChemJobId: 6a755018c375439a7a51c958
#
#nwchem_input  Fe14O22_q0_m3_febd0025-e32.nw
#nwchem_output Fe14O22_q0_m3_febd0025-e32.out00
#nwchem_done   Fe14O22_q0_m3_febd0025-e32.done
#
#mformula = Fe14O22
#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-Fe14O22_q0_m-1_4162cc89-5ba
#
#permdir pspw-pbe-Fe14O22_q0_m3_febd0025-e32
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe14O22 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Fe14O22_q0_m3_febd0025-e32

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 0.432340 0.491820 -0.439110
Fe 0.438420 0.398890 -0.462140
Fe -0.409520 0.484800 -0.455560
Fe -0.486230 0.428240 0.486450
Fe 0.417110 0.466610 0.470570
Fe -0.487940 0.435990 -0.419170
Fe 0.440350 -0.426710 -0.388620
O 0.404440 -0.471990 -0.393390
O 0.487520 -0.446260 -0.418460
O -0.435090 0.461610 -0.403310
O 0.495010 0.475930 -0.466660
O 0.451860 0.410460 0.474390
O 0.395550 0.445520 -0.470790
O -0.422250 0.434470 -0.495630
O 0.424620 -0.374850 -0.385310
O -0.496030 0.386720 -0.459300
O 0.419120 -0.475320 -0.494900
O 0.450520 0.432190 -0.405960
Fe -0.408940 0.474020 0.453700
Fe -0.441330 -0.433160 0.446130
Fe -0.365420 -0.440810 -0.490650
Fe 0.453000 -0.441900 0.463570
Fe 0.424190 -0.489760 0.386070
Fe -0.470360 -0.442960 -0.464110
Fe -0.485250 0.483070 0.394280
O 0.471150 0.486910 0.351470
O -0.359980 0.498270 0.493780
O 0.472260 0.498250 0.440660
O -0.387940 -0.406660 0.463710
O -0.444450 -0.482320 0.490890
O -0.492630 -0.411500 0.481710
O -0.431950 -0.481320 0.404660
O -0.457440 0.435530 0.427060
O 0.427110 -0.431690 0.408500
O 0.385430 0.474300 0.418060
O -0.407240 -0.446400 -0.442590
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 Fe14O22_q0_m3_febd0025-e32

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-512.nw NWChem Job #512 curdir=/pspw-pbe-Fe14O22_q0_m-1_4162cc89-5ba :label

#########################  END   NWCHEM INPUT DECK - NWJOB 818 ########################