HeteroFAM solid_queue entry:810

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

#########################  START NWCHEM INPUT DECK - NWJOB 810 ########################
#
# NWChemJobId: 6a738c911507ef8d592af64b
#
#nwchem_input  Cr7O10_q0_m1_8ff5c44a-ab1.nw
#nwchem_output Cr7O10_q0_m1_8ff5c44a-ab1.out00
#nwchem_done   Cr7O10_q0_m1_8ff5c44a-ab1.done
#
#mformula = Cr7O10
#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-Cr7O10_q0_m-1_c1a0e9e0-919
#
#permdir pspw-pbe-Cr7O10_q0_m1_8ff5c44a-ab1
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr7O10 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr7O10_q0_m1_8ff5c44a-ab1

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 0.456010 0.480820 -0.431900
Cr 0.417840 0.480680 0.467670
Cr 0.493610 0.433120 0.488700
O -0.452170 0.422250 -0.487070
O 0.440600 -0.461410 -0.441520
O 0.434610 0.445390 -0.479830
O -0.488350 0.469200 -0.412160
O 0.470770 0.456140 0.435400
Cr -0.497020 -0.480890 0.437040
Cr 0.470960 -0.438930 -0.490780
Cr -0.444330 0.477250 -0.456380
Cr -0.422520 -0.446360 0.477700
O -0.433220 -0.482390 0.430800
O -0.481100 -0.421480 0.470540
O -0.494250 0.498750 -0.495760
O -0.412170 -0.471040 -0.468700
O 0.440710 -0.461080 0.456260
end


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

  2d-hcurve
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr7O10_q0_m1_8ff5c44a-ab1

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-315.nw NWChem Job #315 curdir=/pspw-pbe-Cr7O10_q0_m-1_c1a0e9e0-919 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 810 ########################