HeteroFAM solid_queue entry:642

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

#########################  START NWCHEM INPUT DECK - NWJOB 642 ########################
#
# NWChemJobId: 6a43f05037a23b760a0c9603
#
#nwchem_input  Cr11O10_q0_m3_98de2271-5c9.nw
#nwchem_output Cr11O10_q0_m3_98de2271-5c9.out00
#nwchem_done   Cr11O10_q0_m3_98de2271-5c9.done
#
#mformula = Cr11O10
#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-Cr11O10_q0_m-1_a062e7fa-7a0
#
#permdir pspw-pbe-Cr11O10_q0_m3_98de2271-5c9
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O10 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O10_q0_m3_98de2271-5c9

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 -0.411270 0.458010 -0.466800
Cr 0.487910 -0.418410 0.497880
O 0.477670 -0.430220 -0.437130
Cr -0.463100 -0.458860 -0.432860
O -0.496750 0.483880 -0.416850
O -0.478890 -0.428810 0.441370
O -0.419720 -0.478850 -0.478320
Cr -0.461320 0.448250 -0.374570
Cr -0.498830 0.426330 -0.459300
Cr -0.454860 -0.488670 0.464390
O -0.440140 0.413550 -0.430500
Cr 0.449410 -0.490530 -0.447830
Cr 0.481920 -0.452620 0.398190
Cr 0.392060 -0.445720 0.450350
O 0.442460 -0.467460 0.487700
O 0.423680 -0.447310 0.394960
O 0.498320 0.486850 0.415320
O 0.440810 0.449330 -0.477200
Cr -0.466810 0.424890 0.423690
Cr 0.452750 0.470220 0.462280
O -0.455300 0.446160 0.485210
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 2 8 9 10 14 19
   pspspin down d -1.00 1 4 12 13 20
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O10_q0_m3_98de2271-5c9

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-987.nw NWChem Job #987 curdir=/pspw-pbe-Cr11O10_q0_m-1_a062e7fa-7a0 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 642 ########################