HeteroFAM solid_queue entry:294

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

#########################  START NWCHEM INPUT DECK - NWJOB 294 ########################
#
# NWChemJobId: 69de66ff7908ce13f6ba5461
#
#nwchem_input  Fe29H7O48Zn.nw
#nwchem_output Fe29H7O48Zn.out00
#nwchem_done   Fe29H7O48Zn.done
#
#mformula = Fe29H7O48Zn
#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 /pspw-pbe-Fe29H7O48Zn
#
#permdir pspw-pbe-Fe29H7O48Zn
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 20:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe29H7O48Zn charge=0 mult=6"
#machinejob:expert

echo

start pspw-pbe-Fe29H7O48Zn

memory 1900 mb

charge 0

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

Fe -0.067741 -0.067081 -0.070942
Fe -0.166121 -0.180837 -0.188884
Fe 0.068045 0.078810 0.064016
Fe 0.181506 0.174645 0.173475
O 0.026149 0.242726 -0.136457
O -0.129956 0.029325 0.220059
O 0.216987 -0.126329 0.028891
O -0.013772 -0.227564 0.127712
O 0.121247 -0.004446 -0.235409
O -0.232802 0.135375 -0.030449
Fe 0.422938 -0.072810 -0.070704
Fe 0.300137 -0.199965 -0.157245
Fe -0.431430 0.061013 0.074523
Fe -0.335039 0.180437 0.180257
O -0.487846 0.224287 -0.117538
O 0.371635 0.013515 0.233148
O -0.264398 -0.126355 0.020668
O 0.467792 -0.217348 0.130865
O -0.376509 -0.021903 -0.224557
O 0.270185 0.132839 -0.032377
Fe -0.092137 0.435343 -0.057615
Fe -0.176384 0.333808 -0.183958
Fe 0.089800 -0.418960 0.059935
Fe 0.164405 -0.318298 0.211123
O 0.018509 -0.267118 -0.122452
O -0.113169 -0.469809 0.215062
O 0.228140 0.378814 0.026261
O -0.029862 0.271584 0.129865
O 0.095138 0.497342 -0.193834
O -0.247493 -0.358682 -0.027213
Fe 0.438762 0.409922 -0.059435
Fe 0.307587 0.339590 -0.181447
Fe -0.450480 -0.428415 0.092407
Fe -0.321994 -0.319215 0.176961
O -0.493646 -0.278950 -0.110303
O 0.343925 -0.436005 0.285028
O -0.290163 0.381952 0.027784
O 0.462575 0.245318 0.151164
O -0.379468 0.482336 -0.223451
O 0.354811 -0.452473 0.063053
Fe -0.083199 -0.056466 0.423770
Fe -0.181693 -0.177575 0.328340
Fe 0.067515 0.078977 -0.431325
Fe 0.185395 0.189874 -0.336622
O 0.030230 0.231909 0.368178
O -0.125062 0.024950 -0.268369
O 0.224338 -0.127885 -0.467201
O -0.000580 -0.199365 -0.400650
O 0.124987 -0.026378 0.269738
O -0.232786 0.133885 0.479481
Fe 0.427412 -0.070753 0.427363
Fe 0.310952 -0.192456 0.342381
Fe -0.439532 0.083922 -0.420045
Fe -0.322192 0.181491 -0.316548
O -0.492452 0.247607 0.377138
O 0.372966 0.017756 -0.273462
O -0.289284 -0.107171 -0.479326
O 0.469818 -0.218471 -0.371664
O -0.371987 -0.029391 0.269761
O 0.275290 0.136836 0.465416
Fe -0.066045 0.437488 0.418284
Fe -0.174480 0.327590 0.323426
Fe 0.077797 -0.414649 -0.407563
H 0.135000 -0.310391 -0.245226
O 0.003145 -0.269346 0.403994
O -0.128428 -0.460520 -0.271403
O 0.151510 0.429064 0.498269
O -0.023488 0.282825 -0.382218
O 0.140711 0.475969 0.262967
O -0.226023 -0.376495 0.485692
Zn 0.444293 0.430741 0.431052
H 0.318948 0.378587 0.289894
Fe -0.427761 -0.422915 -0.427149
Fe -0.331316 -0.309973 -0.316572
O -0.478561 -0.274023 0.377340
O 0.378812 -0.478500 -0.262134
O -0.269799 0.379198 -0.474983
O 0.478759 0.283226 -0.374175
O -0.369080 0.478068 0.271463
O 0.292981 -0.406575 -0.477862
H -0.176590 0.144441 0.251806
H 0.277576 -0.385415 -0.280566
H 0.186215 -0.220218 -0.375365
H 0.408799 0.298490 0.348283
H 0.283351 0.230173 0.366155
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 6
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 4 12 13 14 22 23 24 34 44 52 53 54 62 63 74
   pspspin down d -1.00 1 2 3 11 21 31 32 33 41 42 43 51 61 71 73
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe29H7O48Zn

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-533.nw NWChem Job #533 curdir=/pspw-pbe-Fe29H7O48Zn :label

#########################  END   NWCHEM INPUT DECK - NWJOB 294 ########################