HeteroFAM solid_queue entry:760

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

#########################  START NWCHEM INPUT DECK - NWJOB 760 ########################
#
# NWChemJobId: 6a556c48570d7c36a88837b5
#
#nwchem_input  Cr12O13_q0_m1_0790c2c3-7cf.nw
#nwchem_output Cr12O13_q0_m1_0790c2c3-7cf.out00
#nwchem_done   Cr12O13_q0_m1_0790c2c3-7cf.done
#
#mformula = Cr12O13
#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 8 10 15 17 18 23
#_heterofam_nwchem_pspspin_2               down d -1.00 1 4 7 14 22 24
#
#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-Cr12O13_q0_m-1_0d31fb4d-c91
#
#permdir pspw-pbe-Cr12O13_q0_m1_0790c2c3-7cf
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr12O13 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Cr12O13_q0_m1_0790c2c3-7cf

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 0.403630 0.485350 0.457230
O 0.397660 -0.449200 0.459690
O 0.455910 -0.499350 0.411240
Cr 0.446380 -0.448380 -0.493260
O 0.493530 -0.450970 -0.446520
O 0.428190 0.489190 -0.472990
Cr -0.461630 -0.421030 -0.498990
Cr 0.439420 -0.435580 0.413460
O 0.489280 -0.422950 0.455170
Cr -0.480250 -0.477340 0.425060
O -0.423430 -0.468390 0.463870
O -0.459350 0.460840 0.416030
O -0.411740 -0.425040 -0.455460
Cr 0.483270 0.433380 0.427680
Cr 0.465860 0.495480 -0.418260
O -0.486500 0.423890 -0.499770
Cr 0.449850 0.425370 -0.481710
Cr -0.466530 0.439760 -0.433630
O 0.467790 0.429960 -0.421830
O 0.425350 0.422590 0.458550
O -0.477850 0.487550 -0.386520
Cr -0.438410 0.464860 0.479150
Cr -0.444270 -0.464890 -0.414260
Cr -0.381480 -0.473050 -0.486300
O -0.414660 0.477960 -0.457610
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 8 10 15 17 18 23
   pspspin down d -1.00 1 4 7 14 22 24
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr12O13_q0_m1_0790c2c3-7cf

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-441.nw NWChem Job #441 curdir=/pspw-pbe-Cr12O13_q0_m-1_0d31fb4d-c91 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 760 ########################