HeteroFAM solid_queue entry:622

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

#########################  START NWCHEM INPUT DECK - NWJOB 622 ########################
#
# NWChemJobId: 6a3596db628dc50a0afc4ffe
#
#nwchem_input  Ni6O7_q0_m5_2f07f071-6c3.nw
#nwchem_output Ni6O7_q0_m5_2f07f071-6c3.out00
#nwchem_done   Ni6O7_q0_m5_2f07f071-6c3.done
#
#mformula = Ni6O7
#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-Ni6O7_q0_m-1_b81e94d5-d16
#
#permdir pspw-pbe-Ni6O7_q0_m5_2f07f071-6c3
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Ni6O7 charge=0 mult=5"
#machinejob:expert

echo

start pspw-pbe-Ni6O7_q0_m5_2f07f071-6c3

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 0.485320 0.462490 0.472080
Ni -0.436090 0.496930 0.497030
Ni -0.475640 -0.473040 0.420930
O 0.474220 -0.471610 0.463630
O -0.436210 -0.444530 0.463000
O -0.461420 0.467000 0.441870
O 0.428940 0.445250 0.489350
O -0.479580 0.454600 -0.474540
Ni -0.488100 -0.433850 0.499860
Ni 0.498590 0.494890 -0.434970
Ni 0.412360 0.468620 -0.463770
O -0.461550 -0.463260 -0.450100
O 0.439170 0.496520 -0.424390
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 5
  odft
  xc pbe96
  lmbfgs grassman 

  np_dimensions -1 2
  2d-hcurve
   pspspin up d -1.00 1 10
   pspspin down d -1.00 2 3 9 11
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Ni6O7_q0_m5_2f07f071-6c3

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-665.nw NWChem Job #665 curdir=/pspw-pbe-Ni6O7_q0_m-1_b81e94d5-d16 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 622 ########################