HeteroFAM solid_queue entry:648

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

#########################  START NWCHEM INPUT DECK - NWJOB 648 ########################
#
# NWChemJobId: 6a43f17d7b2202663ee548e9
#
#nwchem_input  Cr11O16_q0_m3_ec0d9733-5e5.nw
#nwchem_output Cr11O16_q0_m3_ec0d9733-5e5.out00
#nwchem_done   Cr11O16_q0_m3_ec0d9733-5e5.done
#
#mformula = Cr11O16
#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-Cr11O16_q0_m-1_d721e87e-a0b
#
#permdir pspw-pbe-Cr11O16_q0_m3_ec0d9733-5e5
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 40:00:00
#ncpus 256
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Cr11O16 charge=0 mult=3"
#machinejob:expert

echo

start pspw-pbe-Cr11O16_q0_m3_ec0d9733-5e5

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 -0.457860 0.458160 -0.414200
O -0.415110 -0.494540 -0.411570
O -0.455670 0.438240 0.461510
O 0.492030 0.487590 -0.387060
O -0.482460 -0.486230 -0.471830
Cr 0.465800 -0.480760 -0.430530
Cr -0.436680 0.493600 0.433180
Cr 0.489100 0.465830 0.489760
Cr 0.496470 -0.426950 0.485570
O -0.418480 -0.451100 0.404050
O 0.429500 0.489620 -0.479510
Cr 0.439320 -0.488370 0.423940
Cr 0.403250 -0.451320 -0.499960
O -0.412850 0.417220 -0.440440
O -0.497670 -0.485310 0.442410
O -0.396450 -0.484580 0.481570
O 0.378130 -0.491690 0.451490
O 0.443370 0.447130 0.443550
Cr -0.421580 -0.463630 -0.462400
O 0.358800 0.415200 0.499220
O 0.449810 -0.426290 -0.459760
Cr -0.401640 -0.426040 0.454560
O -0.438950 -0.410040 -0.498430
O -0.497390 0.425200 -0.459590
O 0.438640 -0.428940 0.451660
Cr -0.443840 0.404470 -0.487800
Cr 0.392390 0.453520 0.480620
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 7 13 19 27
   pspspin down d -1.00 6 8 9 12 22 26
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Cr11O16_q0_m3_ec0d9733-5e5

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-840.nw NWChem Job #840 curdir=/pspw-pbe-Cr11O16_q0_m-1_d721e87e-a0b :label

#########################  END   NWCHEM INPUT DECK - NWJOB 648 ########################