HeteroFAM solid_queue entry:228

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

#########################  START NWCHEM INPUT DECK - NWJOB 228 ########################
#
# NWChemJobId: 69d7aefc8b82d37e84ae372d
#
#nwchem_input  Fe31HO48Zn.nw
#nwchem_output Fe31HO48Zn.out00
#nwchem_done   Fe31HO48Zn.done
#
#mformula = Fe31HO48Zn
#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-Fe31HO48Zn
#
#permdir pspw-pbe-Fe31HO48Zn
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 18:05:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Fe31HO48Zn charge=0 mult=6"
#machinejob:expert

echo

start pspw-pbe-Fe31HO48Zn

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 -0.072500 -0.072500 -0.072500
Fe -0.177503 -0.177506 -0.177497
Fe 0.072500 0.072500 0.072500
Fe 0.177503 0.177506 0.177497
O 0.024995 0.225004 -0.124999
O -0.125002 0.025002 0.224997
O 0.225004 -0.125003 0.025000
O -0.024995 -0.225004 0.124999
O 0.125002 -0.025002 -0.224997
O -0.225004 0.125003 -0.025000
Fe 0.427500 -0.072500 -0.072500
Fe 0.322497 -0.177506 -0.177497
Fe -0.427500 0.072500 0.072500
Fe -0.322497 0.177506 0.177497
O -0.475005 0.225004 -0.124999
O 0.374998 0.025002 0.224997
O -0.274996 -0.125003 0.025000
O 0.475005 -0.225004 0.124999
O -0.374998 -0.025002 -0.224997
O 0.274996 0.125003 -0.025000
Fe -0.072494 0.427497 -0.072500
Fe -0.177503 0.322502 -0.177497
Fe 0.072494 -0.427497 0.072500
Fe 0.177503 -0.322502 0.177497
O 0.025005 -0.275004 -0.124999
O -0.124999 -0.474995 0.224997
O 0.224994 0.375005 0.025000
O -0.025005 0.275004 0.124999
O 0.124999 0.474995 -0.224997
O -0.224994 -0.375005 -0.025000
Fe 0.427506 0.427497 -0.072500
Fe 0.322497 0.322502 -0.177497
Fe -0.427506 -0.427497 0.072500
Fe -0.322497 -0.322502 0.177497
O -0.474995 -0.275004 -0.124999
O 0.375001 -0.474995 0.224997
O -0.275006 0.375005 0.025000
O 0.474995 0.275004 0.124999
O -0.375001 0.474995 -0.224997
O 0.275006 -0.375005 -0.025000
Fe -0.072499 -0.072501 0.427506
Fe -0.177498 -0.177502 0.322498
Fe 0.072499 0.072501 -0.427506
Fe 0.177498 0.177502 -0.322498
O 0.025006 0.224997 0.374996
O -0.124998 0.024998 -0.274997
O 0.224999 -0.125007 -0.474995
O -0.025006 -0.224997 -0.374996
O 0.124998 -0.024998 0.274997
O -0.224999 0.125007 0.474995
Fe 0.427501 -0.072501 0.427506
Fe 0.322502 -0.177502 0.322498
Fe -0.427501 0.072501 -0.427506
Fe -0.322502 0.177502 -0.322498
O -0.474994 0.224997 0.374996
O 0.375002 0.024998 -0.274997
O -0.275001 -0.125007 -0.474995
O 0.474994 -0.224997 -0.374996
O -0.375002 -0.024998 0.274997
O 0.275001 0.125007 0.474995
Fe -0.072502 0.427496 0.427506
Fe -0.177492 0.322496 0.322498
Fe 0.072502 -0.427496 -0.427506
Fe 0.177492 -0.322496 -0.322498
O 0.025001 -0.275000 0.374996
O -0.125004 -0.474999 -0.274997
O 0.224998 0.375001 -0.474995
O -0.025001 0.275000 -0.374996
O 0.125004 0.474999 0.274997
O -0.224998 -0.375001 0.474995
Zn 0.427498 0.427496 0.427506
Fe 0.322508 0.322496 0.322498
Fe -0.427498 -0.427496 -0.427506
Fe -0.322508 -0.322496 -0.322498
O -0.474999 -0.275000 0.374996
O 0.374996 -0.474999 -0.274997
O -0.275002 0.375001 -0.474995
O 0.474999 0.275000 -0.374996
O -0.374996 0.474999 0.274997
O 0.275002 -0.375001 0.474995
H 0.427493 0.327499 0.427506
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 2 4 12 14 22 24 32 34 42 44 52 54 62 64 71 72 74
   pspspin down d -1.00 1 3 11 13 21 23 31 33 41 43 51 53 61 63 73
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Fe31HO48Zn

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-668.nw NWChem Job #668 curdir=erichome://pspw-pbe-Fe31HO48Zn :label

#########################  END   NWCHEM INPUT DECK - NWJOB 228 ########################