HeteroFAM solid_queue entry:645

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

#########################  START NWCHEM INPUT DECK - NWJOB 645 ########################
#
# NWChemJobId: 6a43f108d761b654967f141c
#
#nwchem_input  Cr11O13_q0_m3_9c08bd7f-7ba.nw
#nwchem_output Cr11O13_q0_m3_9c08bd7f-7ba.out00
#nwchem_done   Cr11O13_q0_m3_9c08bd7f-7ba.done
#
#mformula = Cr11O13
#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-Cr11O13_q0_m-1_f747aeb5-65a
#
#permdir pspw-pbe-Cr11O13_q0_m3_9c08bd7f-7ba
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O13 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O13_q0_m3_9c08bd7f-7ba

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

Cr -0.477910 0.447320 -0.446250
Cr 0.442500 0.424260 -0.496210
O -0.498740 0.396230 -0.481160
Cr -0.496090 0.454220 0.381380
O 0.468850 0.433050 0.433150
Cr 0.439730 0.493010 0.432040
O -0.439700 0.441900 0.410590
O 0.499010 -0.486090 0.407640
O 0.404840 0.472560 0.483250
Cr -0.467710 0.414020 0.462970
O 0.458450 0.471020 -0.440180
O 0.434820 -0.448670 0.458240
Cr 0.437370 -0.479980 -0.482780
O -0.454380 0.475670 0.498550
Cr -0.433540 -0.497640 0.436430
O 0.491850 -0.440700 -0.472370
O -0.433840 -0.409350 -0.437810
O -0.459460 0.498300 -0.414920
Cr 0.478480 -0.491590 -0.389400
Cr -0.489810 -0.403570 -0.421560
Cr -0.444280 -0.464980 -0.470860
O 0.480740 -0.428740 -0.377690
O -0.438250 -0.440450 0.468040
Cr 0.497050 -0.429810 0.458920
end


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

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 4 6 19 20 21
   pspspin down d -1.00 2 10 13 15 24
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O13_q0_m3_9c08bd7f-7ba

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-430.nw NWChem Job #430 curdir=/pspw-pbe-Cr11O13_q0_m-1_f747aeb5-65a :label

#########################  END   NWCHEM INPUT DECK - NWJOB 645 ########################