HeteroFAM solid_queue entry:813

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

#########################  START NWCHEM INPUT DECK - NWJOB 813 ########################
#
# NWChemJobId: 6a73e6daf2f3e5164c4d1592
#
#nwchem_input  Cr13O19_q0_m3_e75f6b05-588.nw
#nwchem_output Cr13O19_q0_m3_e75f6b05-588.out00
#nwchem_done   Cr13O19_q0_m3_e75f6b05-588.done
#
#mformula = Cr13O19
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#
#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-Cr13O19_q0_m-1_d6840306-9d7
#
#permdir pspw-pbe-Cr13O19_q0_m3_e75f6b05-588
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr13O19 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr13O19_q0_m3_e75f6b05-588

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 -0.474210 0.474930 0.390400
Cr 0.452120 0.481550 -0.448460
Cr 0.451630 0.378810 -0.446810
O 0.485780 0.442720 0.429050
O 0.421840 0.427850 -0.434400
O 0.444280 0.328700 -0.426710
O 0.494570 0.496480 -0.499160
O 0.494550 0.485180 0.336720
O 0.425740 -0.382730 -0.487970
O 0.452470 -0.456910 -0.427790
Cr 0.447400 -0.489370 0.363630
Cr 0.408410 -0.438330 -0.469980
Cr 0.445410 0.492420 0.453580
O 0.406740 -0.495180 -0.494970
O 0.405810 0.492800 0.400120
O 0.483840 -0.468240 0.413420
Cr -0.455450 0.428620 -0.428810
Cr -0.471520 0.443820 0.479700
Cr -0.401460 -0.493970 0.499630
O -0.420480 0.448290 -0.476410
O -0.415480 -0.458690 -0.448410
O -0.435550 0.399210 -0.388610
O -0.398920 -0.436640 0.469930
O -0.435060 0.486300 0.440520
O -0.491510 0.475090 -0.411080
O -0.493600 0.402380 -0.472120
Cr -0.425910 -0.403790 -0.481710
Cr -0.460240 -0.446380 0.443160
Cr -0.479990 -0.459430 -0.426100
Cr 0.484750 -0.374860 -0.483830
O -0.474460 -0.393370 -0.439970
O -0.471500 -0.387270 0.473440
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr13O19_q0_m3_e75f6b05-588

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-710.nw NWChem Job #710 curdir=/pspw-pbe-Cr13O19_q0_m-1_d6840306-9d7 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 813 ########################