HeteroFAM solid_queue entry:649

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

#########################  START NWCHEM INPUT DECK - NWJOB 649 ########################
#
# NWChemJobId: 6a43f19d8eeeb11774c01ec4
#
#nwchem_input  Cr11O17_q0_m3_f6e500a0-33d.nw
#nwchem_output Cr11O17_q0_m3_f6e500a0-33d.out00
#nwchem_done   Cr11O17_q0_m3_f6e500a0-33d.done
#
#mformula = Cr11O17
#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-Cr11O17_q0_m-1_c2b2ae34-fff
#
#permdir pspw-pbe-Cr11O17_q0_m3_f6e500a0-33d
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O17 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O17_q0_m3_f6e500a0-33d

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

Cr -0.420310 -0.485490 -0.489010
Cr 0.453120 0.419620 -0.415350
Cr -0.371350 -0.480920 0.433110
Cr -0.472120 0.497700 -0.402520
Cr -0.432590 0.452950 0.433740
O -0.435110 -0.477540 0.443100
O -0.487910 -0.487350 -0.486870
O -0.426720 0.450460 0.498380
O 0.442640 0.448990 -0.467820
O 0.479850 -0.463160 -0.405620
O -0.376970 0.466840 0.405750
O -0.359920 -0.471800 0.489300
O 0.426750 0.455400 -0.379610
Cr 0.420690 -0.496300 -0.425360
Cr -0.494070 0.446590 -0.488940
O -0.487150 0.438880 -0.420620
O -0.495460 0.453750 0.444190
O -0.420420 -0.483360 -0.425110
Cr 0.495630 -0.479860 0.445230
O 0.444160 0.366770 -0.416300
Cr 0.480610 -0.434610 -0.465410
Cr 0.411170 -0.433030 0.469950
Cr 0.426380 -0.463780 0.387350
O 0.428130 -0.490360 0.444850
O 0.395110 -0.419020 0.408530
O 0.416780 -0.444450 -0.466860
O 0.483710 -0.467080 0.381510
O 0.475380 -0.419860 0.470420
end


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

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 2 3 14 21 23
   pspspin down d -1.00 4 5 15 19 22
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O17_q0_m3_f6e500a0-33d

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-967.nw NWChem Job #967 curdir=/pspw-pbe-Cr11O17_q0_m-1_c2b2ae34-fff :label

#########################  END   NWCHEM INPUT DECK - NWJOB 649 ########################