HeteroFAM solid_queue entry:278

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

#########################  START NWCHEM INPUT DECK - NWJOB 278 ########################
#
# NWChemJobId: 69dc255aadb50b5ea70ace58
#
#nwchem_input  CuFe30O46.nw
#nwchem_output CuFe30O46.out00
#nwchem_done   CuFe30O46.done
#
#mformula = CuFe30O46
#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 erichome://pspw-pbe-CuFe30O46
#
#permdir pspw-pbe-CuFe30O46
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=CuFe30O46 charge=0 mult=2"
#machinejob:expert

echo

start pspw-pbe-CuFe30O46

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     10.990000 0.000000 0.000000
     6.276709 9.021254 0.000000
     6.276709 3.279362 8.404095
end

Fe -0.088801 -0.060697 -0.071215
Fe -0.179112 -0.186039 -0.174605
Fe 0.095592 0.070791 0.063267
Fe 0.186264 0.180374 0.176926
O 0.028080 0.230736 -0.129425
O -0.133982 0.057838 0.218893
O 0.218135 -0.130998 0.028379
O -0.037088 -0.210429 0.119394
O 0.130583 -0.037599 -0.228401
O -0.250137 0.121501 -0.005914
Fe 0.431429 -0.086673 -0.077331
Fe 0.333276 -0.189909 -0.184267
Fe -0.438471 0.065575 0.073988
Fe -0.333380 0.176263 0.173689
O -0.461369 0.227288 -0.142442
O 0.372309 0.020580 0.231673
O -0.281079 -0.125635 0.026404
O 0.475941 -0.223752 0.117074
O -0.380990 -0.033377 -0.222939
O 0.286293 0.116009 -0.027582
Fe -0.066386 0.426046 -0.080342
Fe -0.182068 0.310948 -0.168703
Fe 0.057054 -0.415330 0.077331
Fe 0.173312 -0.326247 0.184565
O 0.009669 -0.267908 -0.120156
O -0.127545 -0.458153 0.221297
O 0.216372 0.380207 0.022644
O -0.022226 0.276961 0.127545
O 0.120539 0.461580 -0.200141
O -0.208774 -0.385241 -0.030354
Fe 0.412404 0.438699 -0.080235
Fe 0.322537 0.319121 -0.181673
Fe -0.445154 -0.437458 0.091455
Fe -0.310829 -0.324926 0.163123
O -0.472445 -0.289745 -0.115218
O 0.373009 -0.493578 0.228365
O -0.285790 0.369490 0.033067
O 0.459867 0.275255 0.127450
O -0.376185 0.469726 -0.224379
O 0.254552 -0.370454 -0.027974
Fe -0.057067 -0.088898 0.433979
Fe -0.180238 -0.172500 0.328316
Fe 0.074906 0.066703 -0.437537
Fe 0.166581 0.172327 -0.318904
O 0.040550 0.246185 0.353851
O -0.128048 0.037495 -0.284766
O 0.238945 -0.144748 -0.463167
O -0.011524 -0.232697 -0.377233
O 0.130751 -0.033374 0.280566
O -0.233971 0.131165 0.468058
Fe 0.434346 -0.078286 0.426102
Fe 0.337085 -0.199093 0.322188
Fe -0.438456 0.072882 -0.435966
Fe -0.321643 0.166133 -0.329554
O -0.473220 0.200367 0.373865
O 0.365659 0.029626 -0.289252
O -0.270278 -0.122223 -0.475518
O 0.481410 -0.218706 -0.382421
O -0.375428 -0.034910 0.282565
O 0.277698 0.113484 0.472603
Fe -0.074954 0.421148 0.439024
Fe -0.173871 0.321897 0.322985
Fe 0.178498 -0.316740 -0.321284
O 0.021081 -0.277660 0.381826
O -0.113810 -0.479577 -0.287836
O -0.038428 0.282680 -0.375448
O 0.117290 0.476257 0.273640
O -0.229562 -0.380938 0.478184
Cu 0.458300 0.415113 0.416595
Fe 0.314176 0.319434 0.323021
Fe -0.428940 -0.430888 -0.422354
Fe -0.303835 -0.336916 -0.324330
O -0.477020 -0.284313 0.378446
O 0.370363 -0.473542 -0.273759
O -0.316310 0.381264 -0.473103
O 0.466052 0.267019 -0.373318
O -0.357925 0.481155 0.255042
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 2
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 2 4 12 14 22 24 32 34 42 44 52 54 62 63 70
   pspspin down d -1.00 1 3 11 13 21 23 31 33 41 43 51 53 61 69 71 72
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename CuFe30O46

task pspw energy ignore

nwpw
    pspspin off
end

task pspw energy ignore


driver; default; maxiter 50; 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-98.nw NWChem Job #98 curdir=erichome://pspw-pbe-CuFe30O46 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 278 ########################