HeteroFAM solid_queue entry:670

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

#########################  START NWCHEM INPUT DECK - NWJOB 670 ########################
#
# NWChemJobId: 6a43fa26807be2a05857d4f7
#
#nwchem_input  Ni7O11_q0_m3_cf91032c-195.nw
#nwchem_output Ni7O11_q0_m3_cf91032c-195.out00
#nwchem_done   Ni7O11_q0_m3_cf91032c-195.done
#
#mformula = Ni7O11
#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-Ni7O11_q0_m-1_ba100347-c70
#
#permdir pspw-pbe-Ni7O11_q0_m3_cf91032c-195
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni7O11 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Ni7O11_q0_m3_cf91032c-195

memory 1900 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

Ni -0.467240 -0.461380 0.452270
Ni 0.468300 -0.425060 0.492840
Ni -0.420040 0.469040 0.464300
Ni 0.472460 0.462830 0.481850
Ni 0.484090 0.452970 -0.431150
Ni 0.444360 -0.473360 -0.451150
Ni -0.441060 0.400370 -0.482370
O 0.477620 -0.444840 0.436830
O -0.408470 -0.473800 0.457840
O 0.481740 -0.493760 -0.407530
O -0.471900 -0.416940 0.492240
O 0.435290 0.495270 0.447700
O 0.417080 -0.455430 0.498790
O -0.396530 0.420680 0.490750
O 0.461290 -0.416650 -0.448920
O -0.476950 0.476530 0.445900
O -0.495170 0.416640 -0.474560
O 0.435130 0.466890 -0.465620
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 3
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 3 6 7
   pspspin down d -1.00 2 4 5
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni7O11_q0_m3_cf91032c-195

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-433.nw NWChem Job #433 curdir=/pspw-pbe-Ni7O11_q0_m-1_ba100347-c70 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 670 ########################