HeteroFAM solid_queue entry:643

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

#########################  START NWCHEM INPUT DECK - NWJOB 643 ########################
#
# NWChemJobId: 6a43f08816e817d25c81d523
#
#nwchem_input  Cr11O11_q0_m3_94f27f0a-724.nw
#nwchem_output Cr11O11_q0_m3_94f27f0a-724.out00
#nwchem_done   Cr11O11_q0_m3_94f27f0a-724.done
#
#mformula = Cr11O11
#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-Cr11O11_q0_m-1_c6c733e7-75b
#
#permdir pspw-pbe-Cr11O11_q0_m3_94f27f0a-724
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O11 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O11_q0_m3_94f27f0a-724

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

O -0.408150 0.423340 -0.475670
O -0.402630 -0.490600 -0.438470
Cr -0.381870 0.484710 -0.493390
O -0.407520 0.475680 0.448900
Cr -0.451220 -0.483970 0.425570
Cr 0.450090 -0.422070 0.442570
Cr 0.441700 0.463210 0.423370
O -0.490870 -0.442630 0.455300
O -0.497200 0.464460 0.441050
Cr -0.454330 0.430080 0.478600
O 0.389300 0.457270 0.454180
O 0.397080 -0.422290 0.480320
Cr 0.379710 -0.480900 0.461380
Cr -0.455020 -0.458200 -0.422190
Cr -0.438070 0.448500 -0.423770
Cr 0.468750 0.476910 -0.413960
O -0.474830 0.486090 -0.385770
O 0.483740 -0.458130 -0.444600
O -0.497320 0.449480 -0.465990
Cr 0.495400 -0.494270 0.498010
Cr 0.425680 -0.432050 -0.459120
O 0.427600 -0.474610 0.413680
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 5 10 13 14 20
   pspspin down d -1.00 3 6 7 15 16 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O11_q0_m3_94f27f0a-724

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-827.nw NWChem Job #827 curdir=/pspw-pbe-Cr11O11_q0_m-1_c6c733e7-75b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 643 ########################