#chemdb_queue_nwchem - version 2.0 - arrows_api url= http://localhost:8080/api/

#########################  START NWCHEM INPUT DECK - NWJOB 330 ########################
#
# queue_nwchem_JobId: 693b35fa43f07b9b3c34a698
# queue_nwchem_restart_count: 0
#nwchem_input  H3C1O2Fe5.nw
#nwchem_output H3C1O2Fe5.out00
#nwchem_done   H3C1O2Fe5.done
#
#mformula = H3C1O2Fe5
#
#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 /mlmd-default-H3C1O2Fe5
#
#permdir mlmd-default-H3C1O2Fe5
#deletescratch no
#queuesave no
#
#machine aerosol3
#cputime 18:05:00
#ncpus 32
#queue regular
#
title "swnc: e theory=pspw xc=pbe formula=H3C1O2Fe5 charge=0 mult=2"
#machinejob:expert

echo

start pspw-pbe-H3C1O2Fe5

memory 1900 mb

charge 0

geometry noautoz nocenter noautosym
system crystal
   lattice_vectors
     10.000000 0.000000 0.000000
     0.000000 10.000000 0.000000
     0.000000 0.000000 10.000000
end

C -0.003140 -0.023728 -0.014775
H -0.016802 -0.100842 -0.093636
Fe -0.116527 -0.076307 0.150958
Fe 0.197362 -0.013860 0.036597
Fe -0.062952 0.160933 -0.089150
O 0.243852 -0.009860 -0.148370
H 0.342089 -0.002332 -0.152930
O -0.169103 0.105540 0.174640
H -0.237912 0.105639 0.245351
Fe 0.173034 0.154156 -0.216153
Fe -0.258625 0.155361 0.013442
end


nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  cutoff 50.0
  mult 2
  xc pbe96
  lmbfgs grassman 

  2d-hcurve
   pspspin up d -1.00 1 3
end
set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set nwpw:cif_filename H3C1O2Fe5

task pspw energy ignore


### restart here ###
driver
   clear
   maxiter 10
end
task pspw optimize ignore


### restart here ###
task pspw optimize ignore


### restart here ###
task pspw optimize ignore


### restart here ###
task pspw optimize ignore


### restart here ###
task pspw optimize ignore


### restart here ###
task pspw optimize ignore


### restart here ###
task pspw freq numerical

# queue_name: nwchem :queue_name
# label:nwchem-94.nw NWChem Job #94 curdir=/mlmd-default-H3C1O2Fe5 :label#########################  END   NWCHEM INPUT DECK - NWJOB 330 ########################