HeteroFAM solid_queue entry:663

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

#########################  START NWCHEM INPUT DECK - NWJOB 663 ########################
#
# NWChemJobId: 6a43f40af733bc2fed7330f0
#
#nwchem_input  Fe12O16_q0_m1_681e23f1-eee.nw
#nwchem_output Fe12O16_q0_m1_681e23f1-eee.out00
#nwchem_done   Fe12O16_q0_m1_681e23f1-eee.done
#
#mformula = Fe12O16
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#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-Fe12O16_q0_m-1_66c2880d-d9c
#
#permdir pspw-pbe-Fe12O16_q0_m1_681e23f1-eee
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe12O16 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe12O16_q0_m1_681e23f1-eee

memory 1900 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

Fe -0.448510 0.455110 0.451680
Fe 0.480070 -0.474310 0.417080
Fe -0.486100 0.360490 0.490360
Fe 0.461780 0.437610 0.485020
O -0.491150 0.405400 0.445070
O 0.443850 0.493550 0.457650
O 0.462020 0.380820 -0.478040
O -0.437710 0.369600 -0.473940
O -0.463140 -0.495790 0.415760
O -0.480630 0.464130 -0.491470
Fe 0.477990 -0.356430 0.443160
Fe 0.400510 -0.401120 0.445330
O -0.395920 0.455300 0.488130
O 0.418380 -0.342630 0.451270
O 0.460810 -0.414390 0.419220
Fe 0.459430 0.419920 -0.426400
Fe -0.435450 0.428240 -0.453540
O 0.425870 0.462630 -0.459450
Fe -0.472480 -0.495150 -0.431540
Fe -0.388150 -0.492650 -0.476850
Fe -0.479630 -0.409290 -0.471220
Fe 0.430030 -0.477500 -0.483080
O 0.478670 -0.451660 -0.449980
O -0.485070 0.439040 -0.408300
O 0.391600 -0.432790 0.496680
O -0.489530 -0.360010 0.494560
O -0.430850 -0.447110 -0.473040
O -0.406690 0.479000 -0.424120
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 3 4 11 20 22
   pspspin down d -1.00 2 12 16 17 19 21
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe12O16_q0_m1_681e23f1-eee

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-535.nw NWChem Job #535 curdir=/pspw-pbe-Fe12O16_q0_m-1_66c2880d-d9c :label

#########################  END   NWCHEM INPUT DECK - NWJOB 663 ########################