HeteroFAM solid_queue entry:646

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

#########################  START NWCHEM INPUT DECK - NWJOB 646 ########################
#
# NWChemJobId: 6a43f12cc4d2f5c97f08feaf
#
#nwchem_input  Cr11O14_q0_m3_0f149b54-87c.nw
#nwchem_output Cr11O14_q0_m3_0f149b54-87c.out00
#nwchem_done   Cr11O14_q0_m3_0f149b54-87c.done
#
#mformula = Cr11O14
#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-Cr11O14_q0_m-1_02db4057-c85
#
#permdir pspw-pbe-Cr11O14_q0_m3_0f149b54-87c
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O14 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O14_q0_m3_0f149b54-87c

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

Cr 0.478650 0.467970 -0.417560
O 0.489230 0.424790 -0.462390
O -0.457430 0.462360 -0.405790
Cr 0.412600 0.435920 0.411710
Cr -0.444250 -0.474770 -0.408570
Cr -0.449610 0.449510 -0.471910
O -0.407240 -0.494100 -0.475520
O -0.433530 -0.412680 -0.426760
O -0.447220 0.452500 0.461920
Cr -0.396410 -0.429760 -0.476940
O -0.445270 -0.425180 0.480190
Cr -0.429420 -0.486640 0.460220
O 0.461320 0.410890 0.444450
O 0.486740 -0.467340 -0.426310
Cr 0.489220 -0.441080 0.446570
Cr -0.489250 -0.407910 -0.461630
O 0.457680 -0.414110 0.499290
Cr 0.438230 -0.468710 -0.474750
Cr 0.437770 0.439670 0.498850
O -0.470740 -0.479290 0.411080
O 0.419570 0.477860 -0.448220
O 0.467130 0.498120 0.475480
O 0.384570 0.449640 0.460820
Cr 0.498830 0.462920 0.424490
O 0.448830 0.469450 0.381280
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 5 10 16 19 24
   pspspin down d -1.00 1 4 6 12 15 18
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O14_q0_m3_0f149b54-87c

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-223.nw NWChem Job #223 curdir=/pspw-pbe-Cr11O14_q0_m-1_02db4057-c85 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 646 ########################