HeteroFAM solid_queue entry:823

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

#########################  START NWCHEM INPUT DECK - NWJOB 823 ########################
#
# NWChemJobId: 6aea0e14f16ab2e37d47fd72
#
#nwchem_input  Co4Cr5Fe5Mn5Ni5O32_q0_m10_b6c6fc86-9e9.nw
#nwchem_output Co4Cr5Fe5Mn5Ni5O32_q0_m10_b6c6fc86-9e9.out00
#nwchem_done   Co4Cr5Fe5Mn5Ni5O32_q0_m10_b6c6fc86-9e9.done
#
#mformula = Co4Cr5Fe5Mn5Ni5O32
#workflow_type = magnetic_solid
#magmodel = manual-collinear-release
#
#_heterofam_magnetism_model                nwchem-pspspin
#_heterofam_magnetism_collinear_axis       z
#_heterofam_magnetism_indexing             geometry_order_1based
#_heterofam_nwchem_pspspin_1               up d -1.00 10 11 12 13 14 15 16 17 18 19 20 21 22
#_heterofam_nwchem_pspspin_2               down d -1.00 1 2 3 4 5 6 7 8 9 23 24
#
#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-Co4Cr5Fe5Mn5Ni5O32_q0_m0_9fb30974-bcd
#
#permdir pspw-pbe-Co4Cr5Fe5Mn5Ni5O32_q0_m10_b6c6fc86-9e9
#deletescratch no
#queuesave no
#
#machine perlmutter
#cputime 30:00:00
#ncpus 128
#queue regular
#
title "swnc: epovwyb theory=pspw xc=pbe formula=Co4Cr5Fe5Mn5Ni5O32 charge=0 mult=10"
#machinejob:expert

echo

start pspw-pbe-Co4Cr5Fe5Mn5Ni5O32_q0_m10_b6c6fc86-9e9

memory 2900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     8.062600 0.000000 0.000000
     0.000000 8.062600 0.000000
     0.000000 0.000000 8.062600
end

Cr 0.222967 -0.251360 0.007591
Cr -0.269964 0.000893 0.251916
Cr 0.004180 -0.260935 0.218973
Cr 0.276461 0.253342 -0.487760
Cr 0.498411 0.245305 0.283977
Mn 0.495286 0.468421 0.491255
Mn 0.031900 0.249683 -0.247614
Mn 0.242154 0.026071 -0.253158
Mn 0.012899 -0.478271 -0.000561
Mn 0.490684 -0.251261 -0.252700
Fe 0.366047 -0.139994 0.407299
Fe 0.411194 0.389662 -0.100826
Fe -0.115796 0.369483 0.382084
Fe 0.128606 -0.363867 -0.388177
Fe 0.243581 -0.488020 0.244399
Co 0.118609 0.131967 0.132624
Co -0.165569 -0.096175 -0.155486
Co -0.341405 0.095292 -0.336469
Co -0.386304 -0.390533 0.099174
Ni -0.240148 0.255537 0.005494
Ni -0.239987 0.498188 -0.257487
Ni -0.004344 -0.001193 0.489345
Ni 0.484557 -0.002136 0.016595
Ni -0.252390 -0.265053 0.484904
O 0.256579 0.269863 0.265187
O -0.274182 -0.264210 -0.268327
O 0.235928 0.017823 -0.498687
O 0.477934 -0.016536 -0.250926
O -0.496975 0.237875 0.036849
O -0.223925 0.495422 -0.008375
O 0.002667 -0.498811 0.240170
O -0.004815 -0.250281 0.472415
O 0.252945 -0.490005 0.002530
O 0.015082 0.496836 -0.242666
O 0.024223 0.250886 -0.487164
O -0.245134 -0.013212 0.484594
O 0.492110 -0.000722 0.272294
O 0.472563 -0.242504 -0.014564
O 0.483428 0.487546 0.254495
O -0.013398 -0.240222 -0.017739
O -0.211001 0.259891 -0.241363
O -0.494743 -0.286386 -0.498042
O -0.241785 -0.245506 0.238706
O -0.265723 0.013159 0.016831
O 0.246520 -0.231404 -0.239044
O -0.264842 0.488724 0.496886
O -0.017776 -0.018198 0.244474
O 0.007392 0.016186 -0.263676
O -0.485862 0.232976 -0.478222
O 0.244251 -0.244142 0.247612
O 0.013234 0.272703 -0.013584
O 0.272244 0.263463 -0.243050
O 0.252933 0.494355 0.484235
O -0.258988 0.245280 0.255835
O 0.241906 -0.006626 -0.013026
O 0.495596 -0.489260 -0.270101
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 10
  odft
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 10 11 12 13 14 15 16 17 18 19 20 21 22
   pspspin down d -1.00 1 2 3 4 5 6 7 8 9 23 24
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename Co4Cr5Fe5Mn5Ni5O32_q0_m10_b6c6fc86-9e9

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-736.nw NWChem Job #736 curdir=/pspw-pbe-Co4Cr5Fe5Mn5Ni5O32_q0_m0_9fb30974-bcd :label

#########################  END   NWCHEM INPUT DECK - NWJOB 823 ########################