HeteroFAM solid_queue entry:812

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

#########################  START NWCHEM INPUT DECK - NWJOB 812 ########################
#
# NWChemJobId: 6a73e6b12e7edec83e4f3978
#
#nwchem_input  Cr13O18_q0_m1_c4528166-612.nw
#nwchem_output Cr13O18_q0_m1_c4528166-612.out00
#nwchem_done   Cr13O18_q0_m1_c4528166-612.done
#
#mformula = Cr13O18
#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-Cr13O18_q0_m-1_64c87706-c93
#
#permdir pspw-pbe-Cr13O18_q0_m1_c4528166-612
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr13O18 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr13O18_q0_m1_c4528166-612

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 -0.446650 0.488130 0.468060
Cr -0.495700 0.471120 -0.445610
Cr -0.490590 -0.494760 -0.360290
O -0.469910 0.426930 0.448290
O -0.432960 0.352710 -0.493090
O -0.482010 0.453160 -0.383200
O -0.437670 0.454850 -0.474760
Cr -0.458880 0.399900 -0.496360
Cr 0.475060 0.407120 0.421330
O 0.409160 0.467950 0.468610
O 0.452280 0.446410 0.382700
O 0.488260 0.409860 -0.465090
Cr 0.430580 0.425860 -0.488730
O 0.436510 0.482180 -0.444870
O 0.441940 0.383550 0.464130
Cr -0.479700 -0.433530 -0.476990
Cr -0.434400 -0.368920 0.456250
O -0.486430 -0.374060 0.489420
O 0.495850 -0.491000 0.494120
O -0.484330 -0.465800 -0.419330
O -0.419590 -0.492640 0.413180
O 0.459670 -0.467220 -0.347500
Cr 0.428820 -0.480250 -0.499370
Cr 0.427850 0.497720 0.411130
O -0.424170 -0.450230 0.491430
Cr 0.446570 -0.449960 -0.409340
Cr 0.457790 -0.398640 0.466400
Cr -0.391840 -0.445120 0.434080
O -0.386110 -0.386120 0.422240
O 0.450150 -0.423230 -0.469970
O 0.420450 -0.445970 0.443120
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 Cr13O18_q0_m1_c4528166-612

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-Cr13O18_q0_m-1_64c87706-c93 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 812 ########################