HeteroFAM solid_queue entry:761

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

#########################  START NWCHEM INPUT DECK - NWJOB 761 ########################
#
# NWChemJobId: 6a556c72308d273d6b2dc7cb
#
#nwchem_input  Cr12O14_q0_m7_861cef11-2ab.nw
#nwchem_output Cr12O14_q0_m7_861cef11-2ab.out00
#nwchem_done   Cr12O14_q0_m7_861cef11-2ab.done
#
#mformula = Cr12O14
#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 5 6 14 17 25
#_heterofam_nwchem_pspspin_2               down d -1.00 1 2 7 8 9 15 21
#
#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-Cr12O14_q0_m-1_cd9677ab-9e0
#
#permdir pspw-pbe-Cr12O14_q0_m7_861cef11-2ab
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O14 charge=0 mult=7"
#machinejob:expert

echo

start pspw-pbe-Cr12O14_q0_m7_861cef11-2ab

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 0.388060 0.462500 0.454470
Cr 0.429580 -0.464000 0.494300
O 0.383130 0.490440 -0.488370
O 0.408390 0.407330 0.465340
Cr 0.430580 0.463460 -0.452050
Cr -0.499810 -0.497560 -0.398680
Cr -0.498560 -0.422860 -0.460460
Cr -0.454280 0.434890 -0.448130
Cr -0.422750 -0.467260 -0.438370
O -0.438850 0.480440 -0.402490
O 0.483390 0.443480 -0.420780
O -0.470090 -0.439930 -0.403910
O 0.456440 -0.469450 -0.441690
Cr -0.450670 0.452760 0.458170
Cr 0.471890 0.401480 0.478830
O 0.481660 0.467130 0.472610
Cr 0.477210 -0.489110 0.421330
O 0.489120 -0.436400 0.476040
O 0.412440 -0.484940 0.430940
O -0.425390 -0.414440 0.419390
Cr -0.424840 -0.453680 0.375060
O -0.464110 0.400020 0.496180
O -0.456140 -0.496460 0.415590
O -0.435690 -0.415850 -0.477880
Cr -0.442870 -0.449130 0.467530
O -0.427830 0.497140 -0.492980
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 5 6 14 17 25
   pspspin down d -1.00 1 2 7 8 9 15 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O14_q0_m7_861cef11-2ab

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-442.nw NWChem Job #442 curdir=/pspw-pbe-Cr12O14_q0_m-1_cd9677ab-9e0 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 761 ########################