HeteroFAM solid_queue entry:759

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

#########################  START NWCHEM INPUT DECK - NWJOB 759 ########################
#
# NWChemJobId: 6a556c264dda8a66e0e563a8
#
#nwchem_input  Cr12O12_q0_m1_ea430cfd-3c8.nw
#nwchem_output Cr12O12_q0_m1_ea430cfd-3c8.out00
#nwchem_done   Cr12O12_q0_m1_ea430cfd-3c8.done
#
#mformula = Cr12O12
#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 2 3 14 15 16
#_heterofam_nwchem_pspspin_2               down d -1.00 4 5 6 17 18 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-Cr12O12_q0_m-1_a749c8fa-451
#
#permdir pspw-pbe-Cr12O12_q0_m1_ea430cfd-3c8
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O12 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr12O12_q0_m1_ea430cfd-3c8

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 -0.493350 0.484660 0.413670
Cr 0.481840 0.425280 -0.425570
Cr 0.499410 0.407280 0.475920
Cr 0.421300 -0.476350 0.450760
Cr 0.411980 -0.467350 -0.448330
Cr 0.410210 0.441620 -0.493550
O -0.464030 0.448240 -0.466230
O 0.469580 -0.460790 0.408830
O -0.457380 0.432380 0.432580
O 0.456430 0.485280 -0.434910
O 0.381770 -0.499550 0.499150
O 0.464190 0.469490 0.470310
O 0.453030 0.394170 -0.479090
Cr -0.494310 -0.403150 -0.454580
Cr 0.499390 -0.496630 -0.482680
Cr -0.492670 -0.421030 0.445620
Cr -0.415220 0.463410 0.473050
Cr -0.413240 -0.441220 -0.496540
Cr -0.420990 0.486990 -0.428830
O -0.455400 -0.391950 0.491720
O -0.460300 -0.459920 -0.442220
O -0.383860 -0.498580 -0.482820
O -0.458950 -0.480650 0.465560
O 0.460580 -0.441640 -0.491840
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 2 3 14 15 16
   pspspin down d -1.00 4 5 6 17 18 19
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O12_q0_m1_ea430cfd-3c8

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-733.nw NWChem Job #733 curdir=/pspw-pbe-Cr12O12_q0_m-1_a749c8fa-451 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 759 ########################