HeteroFAM solid_queue entry:221

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

#########################  START NWCHEM INPUT DECK - NWJOB 221 ########################
#
# NWChemJobId: 69d7abdb0c74189994f88dd2
#
#nwchem_input  Fe30H2O48Zn2.nw
#nwchem_output Fe30H2O48Zn2.out00
#nwchem_done   Fe30H2O48Zn2.done
#
#mformula = Fe30H2O48Zn2
#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-Fe30H2O48Zn2
#
#permdir pspw-pbe-Fe30H2O48Zn2
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe30H2O48Zn2 charge=0 mult=1"
#machinejob:expert

echo

start pspw-pbe-Fe30H2O48Zn2

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 -0.071843 -0.079726 -0.072048
Fe -0.181113 -0.172958 -0.176009
Fe 0.086724 0.099885 0.061601
Fe 0.175450 0.174374 0.187361
O 0.053765 0.224334 -0.140051
O -0.113660 0.037844 0.211718
O 0.194092 -0.108379 0.028486
O -0.017251 -0.218909 0.128176
O 0.129452 -0.034360 -0.226425
O -0.209202 0.122134 -0.031318
Fe 0.433296 -0.072202 -0.091741
Fe 0.326633 -0.205012 -0.184315
Fe -0.430219 0.072908 0.070466
Zn -0.333670 0.197669 0.165027
O -0.465169 0.221006 -0.124856
O 0.372717 0.019158 0.224272
O -0.283190 -0.117891 0.031294
O 0.447674 -0.219393 0.115479
O -0.380350 -0.022640 -0.215121
O 0.294311 0.119268 -0.038315
Fe -0.085009 0.433930 -0.073000
Fe -0.184693 0.318291 -0.185184
Fe 0.072618 -0.438264 0.086874
Fe 0.171206 -0.318904 0.186564
O 0.018386 -0.264864 -0.123773
O -0.129738 -0.459632 0.226616
O 0.204623 0.376380 0.027986
O -0.036911 0.294188 0.124463
O 0.128880 0.466819 -0.228365
O -0.236276 -0.366386 -0.027487
Fe 0.415836 0.423648 -0.072738
Fe 0.324999 0.313738 -0.179948
Fe -0.436531 -0.417196 0.060875
Fe -0.315502 -0.315466 0.174272
O -0.484737 -0.277703 -0.130686
O 0.379157 -0.482319 0.207090
O -0.273698 0.385524 -0.001559
O 0.456858 0.259941 0.132435
O -0.381164 0.459842 -0.215942
O 0.274824 -0.385596 -0.030628
Fe -0.053117 -0.095052 0.445021
Fe -0.185786 -0.183153 0.326793
Fe 0.067790 0.059065 -0.433420
Fe 0.173657 0.166012 -0.323307
O 0.018725 0.236388 0.370891
O -0.130878 0.029391 -0.272903
O 0.204229 -0.133103 -0.473948
O -0.021155 -0.234607 -0.354779
O 0.136694 -0.034843 0.277746
O -0.207828 0.133567 0.453339
Fe 0.435312 -0.081517 0.417332
Fe 0.328249 -0.190484 0.320368
Fe -0.422952 0.063581 -0.440476
Fe -0.329900 0.176678 -0.313645
O -0.475331 0.221384 0.382433
O 0.373410 0.014530 -0.282517
O -0.263038 -0.128364 -0.483264
O 0.470190 -0.231726 -0.380695
O -0.366532 -0.044428 0.278864
O 0.288597 0.105383 0.475768
Fe -0.078977 0.424981 0.439000
Fe -0.187661 0.330310 0.324937
Fe 0.093688 -0.441376 -0.438358
Fe 0.179162 -0.344891 -0.308826
O 0.033948 -0.279498 0.381576
O -0.114320 -0.471207 -0.288812
O 0.234615 0.360035 -0.469045
O -0.013808 0.263396 -0.383753
O 0.113591 0.475729 0.289121
O -0.238664 -0.382102 0.481265
Zn 0.457412 0.415410 0.430933
Fe 0.332473 0.316954 0.331065
Fe -0.446990 -0.437894 -0.418237
Fe -0.317023 -0.330644 -0.328685
O -0.480753 -0.280368 0.372961
O 0.356036 -0.484879 -0.259100
O -0.269720 0.374694 -0.482931
O 0.495096 0.246899 -0.364382
O -0.373817 0.482418 0.263491
O 0.290139 -0.390540 0.468188
H 0.121208 -0.070614 -0.018075
H -0.172540 0.093553 0.283207
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 1
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 2 4 12 22 32 33 34 42 44 54 61 63 72 73 74
   pspspin down d -1.00 1 3 11 13 14 21 23 24 31 41 43 51 52 53 62 64 71
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe30H2O48Zn2

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-690.nw NWChem Job #690 curdir=erichome://pspw-pbe-Fe30H2O48Zn2 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 221 ########################