HeteroFAM solid_queue entry:762

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

#########################  START NWCHEM INPUT DECK - NWJOB 762 ########################
#
# NWChemJobId: 6a556c9090dab3eee0458740
#
#nwchem_input  Cr12O15_q0_m1_08ce3495-efc.nw
#nwchem_output Cr12O15_q0_m1_08ce3495-efc.out00
#nwchem_done   Cr12O15_q0_m1_08ce3495-efc.done
#
#mformula = Cr12O15
#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 7 10 12 14 22 24
#_heterofam_nwchem_pspspin_2               down d -1.00 1 3 11 15 20 25
#
#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-Cr12O15_q0_m-1_bbf75969-f79
#
#permdir pspw-pbe-Cr12O15_q0_m1_08ce3495-efc
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O15 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr12O15_q0_m1_08ce3495-efc

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 -0.455040 -0.468630 0.478120
O -0.432340 0.465610 0.477540
Cr -0.493960 0.434630 0.477100
O -0.486810 0.429690 -0.457160
O -0.488980 0.441850 0.411270
O -0.460550 -0.472330 0.412350
Cr 0.414140 0.483010 0.476370
O 0.420840 -0.469870 0.430340
O 0.442210 0.423450 0.488020
Cr -0.425290 -0.456620 0.359770
Cr 0.475870 0.498800 0.408480
Cr -0.429550 0.465070 0.410660
O -0.404690 0.484300 0.360130
Cr -0.494630 -0.426020 -0.447330
Cr -0.487290 0.496700 -0.372560
O -0.485850 -0.412020 0.488290
O -0.436240 0.469790 -0.385490
O 0.487030 -0.448430 -0.388260
O 0.457160 0.470930 -0.390310
Cr -0.434910 0.466860 -0.449680
O -0.447930 -0.469760 -0.456230
Cr 0.452320 -0.430460 0.473330
O 0.484650 -0.499740 0.478950
Cr 0.449930 0.439090 -0.447080
Cr 0.432170 -0.473890 -0.417330
O 0.405030 0.485090 -0.458740
O 0.442710 -0.427120 -0.460530
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 7 10 12 14 22 24
   pspspin down d -1.00 1 3 11 15 20 25
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O15_q0_m1_08ce3495-efc

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-809.nw NWChem Job #809 curdir=/pspw-pbe-Cr12O15_q0_m-1_bbf75969-f79 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 762 ########################