HeteroFAM solid_queue entry:652

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

#########################  START NWCHEM INPUT DECK - NWJOB 652 ########################
#
# NWChemJobId: 6a43f22969aa90fdcb20e9cc
#
#nwchem_input  Fe11O11_q0_m5_c4665065-b18.nw
#nwchem_output Fe11O11_q0_m5_c4665065-b18.out00
#nwchem_done   Fe11O11_q0_m5_c4665065-b18.done
#
#mformula = Fe11O11
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#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-Fe11O11_q0_m-1_4c79a984-b91
#
#permdir pspw-pbe-Fe11O11_q0_m5_c4665065-b18
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe11O11 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Fe11O11_q0_m5_c4665065-b18

memory 1900 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 0.471640 0.410230 0.491950
Fe -0.465860 -0.481000 -0.416090
Fe -0.430890 0.426220 -0.464900
Fe 0.490420 0.417320 -0.419080
O -0.480380 0.384540 -0.472610
O 0.478110 -0.460210 -0.443010
O -0.458790 0.455970 -0.409440
Fe -0.459280 0.474740 0.444290
Fe -0.404350 -0.473790 0.496280
O -0.429340 -0.441310 -0.454280
O -0.408350 0.461720 0.486330
O 0.481740 0.448320 0.440700
Fe 0.431970 -0.498270 -0.460440
Fe 0.420680 -0.422840 0.461120
O 0.404510 -0.481710 0.485480
O 0.440570 0.439470 -0.454790
Fe -0.498570 -0.426030 0.417710
O 0.476650 -0.392380 0.472270
Fe -0.485250 -0.420740 -0.484990
Fe 0.434220 0.490910 0.430940
O 0.443620 -0.451690 0.402530
O -0.453050 -0.459450 0.450020
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 2 9 14 19 20
   pspspin down d -1.00 3 4 8 13 17
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe11O11_q0_m5_c4665065-b18

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-290.nw NWChem Job #290 curdir=/pspw-pbe-Fe11O11_q0_m-1_4c79a984-b91 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 652 ########################