HeteroFAM solid_queue entry:764

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

#########################  START NWCHEM INPUT DECK - NWJOB 764 ########################
#
# NWChemJobId: 6a556cfe0ac33f6efb9cdc25
#
#nwchem_input  Cr12O17_q0_m7_93524615-1b5.nw
#nwchem_output Cr12O17_q0_m7_93524615-1b5.out00
#nwchem_done   Cr12O17_q0_m7_93524615-1b5.done
#
#mformula = Cr12O17
#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 5 10 11 17 21 25
#_heterofam_nwchem_pspspin_2               down d -1.00 3 7 14 16 28
#
#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-Cr12O17_q0_m-1_8cbf6eb7-e9d
#
#permdir pspw-pbe-Cr12O17_q0_m7_93524615-1b5
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O17 charge=0 mult=7"
#machinejob:expert

echo

start pspw-pbe-Cr12O17_q0_m7_93524615-1b5

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 0.416000 0.489280 0.451640
O 0.421630 -0.449120 0.449840
Cr 0.475400 -0.421920 0.460820
O 0.451000 -0.383690 -0.492110
Cr -0.466000 0.422290 0.465870
O -0.437780 0.472930 0.435060
Cr 0.450560 0.406470 0.420680
O 0.444900 0.468270 0.398370
O -0.487690 0.414040 0.402400
Cr -0.426360 -0.418430 -0.458670
Cr -0.491140 0.479200 0.396510
O -0.464950 -0.417000 0.488220
O -0.489730 -0.459500 0.417900
Cr -0.438660 -0.468490 0.458680
O -0.401520 -0.472330 -0.489410
Cr 0.486690 0.474640 -0.441730
Cr -0.472530 -0.454520 -0.387130
O 0.479850 0.386510 0.475730
O 0.470360 -0.463240 -0.418820
O -0.466400 0.480950 -0.395850
Cr 0.434740 0.412410 -0.486500
O 0.399660 0.421780 0.458440
O 0.450690 0.476030 -0.496690
O 0.456420 0.421120 -0.430660
Cr 0.468670 -0.405050 -0.440870
O -0.473240 -0.395940 -0.417770
O -0.459710 0.450160 -0.475870
Cr -0.419600 0.487600 -0.440560
O -0.411250 -0.454430 -0.407520
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 5 10 11 17 21 25
   pspspin down d -1.00 3 7 14 16 28
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O17_q0_m7_93524615-1b5

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-684.nw NWChem Job #684 curdir=/pspw-pbe-Cr12O17_q0_m-1_8cbf6eb7-e9d :label

#########################  END   NWCHEM INPUT DECK - NWJOB 764 ########################