HeteroFAM solid_queue entry:758

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

#########################  START NWCHEM INPUT DECK - NWJOB 758 ########################
#
# NWChemJobId: 6a556bf99ed4556b2add79aa
#
#nwchem_input  Cr12O11_q0_m7_52f0768c-e47.nw
#nwchem_output Cr12O11_q0_m7_52f0768c-e47.out00
#nwchem_done   Cr12O11_q0_m7_52f0768c-e47.done
#
#mformula = Cr12O11
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#_heterofam_nwchem_pspspin_1               up d -1.00 1 3 5 10 14 16 18
#_heterofam_nwchem_pspspin_2               down d -1.00 2 4 15 17 19
#
#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-Cr12O11_q0_m-1_faf35ed3-608
#
#permdir pspw-pbe-Cr12O11_q0_m7_52f0768c-e47
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O11 charge=0 mult=7"
#machinejob:expert

echo

start pspw-pbe-Cr12O11_q0_m7_52f0768c-e47

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

Cr 0.328210 0.498450 0.461010
Cr -0.469010 0.497750 -0.436600
Cr -0.483000 -0.482530 0.453140
Cr -0.497910 -0.399780 -0.475940
Cr 0.450800 -0.451950 -0.418320
O -0.459730 -0.422800 0.480370
O 0.461230 -0.492460 0.486600
O -0.483620 -0.438490 -0.427620
O 0.466930 0.486420 -0.415330
Cr 0.414240 -0.443340 0.483870
O 0.387170 -0.480480 0.436310
O 0.438780 -0.408010 -0.464980
O -0.418880 -0.485080 0.433140
Cr -0.404990 0.439260 -0.475450
Cr 0.425720 0.466770 0.444960
Cr -0.478490 0.407350 0.470610
Cr 0.458650 0.450310 -0.468740
Cr -0.404840 -0.455510 0.489880
Cr -0.397550 0.454630 0.427990
O -0.405450 -0.497740 -0.461550
O -0.412260 0.405340 0.469750
O -0.472200 0.436210 -0.465970
O 0.456190 0.415680 0.472860
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 7
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 3 5 10 14 16 18
   pspspin down d -1.00 2 4 15 17 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O11_q0_m7_52f0768c-e47

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-294.nw NWChem Job #294 curdir=/pspw-pbe-Cr12O11_q0_m-1_faf35ed3-608 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 758 ########################