Preview

4-DFT electronic structure results
- auxiliary
  - KNiF2_DFT
    - 1bandmodel
      - 1bandmodel
        wannier.amn
        764.5 kB
        wannier.chk
        706.0 kB
        wannier.dayfile
        233 Bytes
        wannier.eig
        690.9 kB
        wannier.energy
        4.3 MB
        wannier.fermi
        13 Bytes
        wannier.hk
        1.5 MB
        wannier.in1
        768 Bytes
        wannier.infind
        20 Bytes
        wannier.inwf
        269 Bytes
        wannier.kgen
        5.8 MB
        wannier.klist
        1.1 MB
        wannier.klist_band
        36.1 kB
        wannier.mmn
        17.0 MB
        wannier.nnkp
        621.0 kB
        wannier.nsh
        264.0 kB
        wannier.output1
        8.6 MB
        wannier.outputfind
        26.2 kB
        wannier.outputkgen
        5.5 MB
        wannier.outputwf
        10.3 kB
        wannier.scf1
        2.2 kB
        wannier.spaghetti_ene
        1.7 MB
        wannier.struct
        2.4 kB
        wannier.vns
        351.4 kB
        wannier.vsp
        47.2 kB
        wannier.win
        172.7 kB
        wannier.wout
        918.7 kB
        wannier_band.gnu
        619 Bytes
        wannier_band.kpt
        17.1 kB
        wannier_band.labelinfo.dat
        872 Bytes
        wannier_centres.xyz
        351 Bytes
        wannier_hr.dat
        185.9 kB
        wannier_wsvec.dat
        177.4 kB
    - 5bandmodel
      - 5bandmodel
        5bandmodel.amn
        1.1 MB
        5bandmodel.chk
        2.3 MB
        5bandmodel.dayfile
        165 Bytes
        5bandmodel.eig
        190.3 kB
        5bandmodel.energy
        1.2 MB
        5bandmodel.fermi
        13 Bytes
        5bandmodel.hk
        20.7 MB
        5bandmodel.in1
        768 Bytes
        5bandmodel.infind
        20 Bytes
        5bandmodel.inwf
        607 Bytes
        5bandmodel.kgen
        5.8 MB
        5bandmodel.klist
        1.1 MB
        5bandmodel.klist_band
        36.1 kB
        5bandmodel.mmn
        4.7 MB
        5bandmodel.nnkp
        172.0 kB
        5bandmodel.nsh
        264.0 kB
        5bandmodel.output1
        2.4 MB
        5bandmodel.outputfind
        26.2 kB
        5bandmodel.outputkgen
        5.5 MB
        5bandmodel.outputwf
        9.2 kB
        5bandmodel.scf1
        2.2 kB
        5bandmodel.spaghetti_ene
        1.7 MB
        5bandmodel.struct
        2.4 kB
        5bandmodel.vns
        351.4 kB
        5bandmodel.vsp
        47.2 kB
        5bandmodel.win
        49.2 kB
        5bandmodel.wout
        21.5 kB
        5bandmodel_band.gnu
        622 Bytes
        5bandmodel_band.kpt
        17.1 kB
        5bandmodel_band.labelinfo.dat
        872 Bytes
        5bandmodel_centres.xyz
        575 Bytes
        5bandmodel_hr.dat
        1.1 MB
        5bandmodel_wsvec.dat
        1.1 MB
    - DFT
      - KNiF2.dayfile
        232 Bytes
      - KNiF2.scf
        262 Bytes
      - KNiF2_1bandmodel.bands.agr
        1.0 MB
      - KNiF2_1bandmodel.broyd1
        279.6 kB
      - KNiF2_1bandmodel.broyd2
        1.3 kB
      - KNiF2_1bandmodel.broyd2001
        279.4 kB
      - KNiF2_1bandmodel.broyd2002
        279.4 kB
      - KNiF2_1bandmodel.broyd2003
        279.4 kB
      - KNiF2_1bandmodel.broyd2004
        279.4 kB
      - KNiF2_1bandmodel.broyd2005
        279.4 kB
      - KNiF2_1bandmodel.broyd2006
        279.4 kB
      - KNiF2_1bandmodel.broyd2007
        279.4 kB
      - KNiF2_1bandmodel.broyd2008
        279.4 kB
      - KNiF2_1bandmodel.broyd2009
        279.4 kB
      - KNiF2_1bandmodel.broyd2010
        279.4 kB
      - KNiF2_1bandmodel.broyd2011
        279.4 kB
      - KNiF2_1bandmodel.broyd2012
        279.4 kB
      - KNiF2_1bandmodel.broyd2013
        279.4 kB
      - KNiF2_1bandmodel.broyd2014
        279.4 kB
      - KNiF2_1bandmodel.broyd2015
        279.4 kB
      - KNiF2_1bandmodel.broyd2016
        279.4 kB
      - KNiF2_1bandmodel.cif
        1.3 kB
      - KNiF2_1bandmodel.clmcor
        47.3 kB
      - KNiF2_1bandmodel.clmsum
        407.8 kB
      - KNiF2_1bandmodel.clmsum_old
        407.8 kB
      - KNiF2_1bandmodel.clmval
        398.4 kB
      - KNiF2_1bandmodel.corewf
        120 Bytes
      - KNiF2_1bandmodel.dayfile
        108 Bytes
      - KNiF2_1bandmodel.energy
        1.5 MB
      - KNiF2_1bandmodel.in0
        200 Bytes
      - KNiF2_1bandmodel.in0_st
        61 Bytes
      - KNiF2_1bandmodel.in0_std
        200 Bytes
      - KNiF2_1bandmodel.in1
        768 Bytes
      - KNiF2_1bandmodel.in1_st
        758 Bytes
      - KNiF2_1bandmodel.in2
        348 Bytes
      - KNiF2_1bandmodel.in2_ls
        171 Bytes
      - KNiF2_1bandmodel.in2_st
        348 Bytes
      - KNiF2_1bandmodel.in2_sy
        177 Bytes
      - KNiF2_1bandmodel.inc
        572 Bytes
      - KNiF2_1bandmodel.inc_st
        572 Bytes
      - KNiF2_1bandmodel.infind
        9 Bytes
      - KNiF2_1bandmodel.inm
        193 Bytes
      - KNiF2_1bandmodel.inm_restart_st
        86 Bytes
      - KNiF2_1bandmodel.inm_st
        193 Bytes
      - KNiF2_1bandmodel.inq
        327 Bytes
      - KNiF2_1bandmodel.inq_st
        327 Bytes
      - KNiF2_1bandmodel.insp
        1.3 kB
      - KNiF2_1bandmodel.inst
        242 Bytes
      - KNiF2_1bandmodel.irrep
        2.6 MB
      - KNiF2_1bandmodel.kgen
        251.7 kB
      - KNiF2_1bandmodel.klist
        45.4 kB
      - KNiF2_1bandmodel.klist_band
        36.1 kB
      - KNiF2_1bandmodel.lcorepot
        135.4 kB
      - KNiF2_1bandmodel.mbjmix
        140 Bytes
      - KNiF2_1bandmodel.nnshells
        5.0 kB
      - KNiF2_1bandmodel.nsh
        264.0 kB
      - KNiF2_1bandmodel.output0
        50.8 kB
      - KNiF2_1bandmodel.output1
        2.9 MB
      - KNiF2_1bandmodel.output2
        74.3 kB
      - KNiF2_1bandmodel.outputc
        6.3 kB
      - KNiF2_1bandmodel.outputd
        59.0 kB
      - KNiF2_1bandmodel.outputfind
        26.2 kB
      - KNiF2_1bandmodel.outputir
        3.6 MB
      - KNiF2_1bandmodel.outputkgen
        248.4 kB
      - KNiF2_1bandmodel.outputm
        3.7 kB
      - KNiF2_1bandmodel.outputnn
        9.0 kB
      - KNiF2_1bandmodel.outputs
        11.7 kB
      - KNiF2_1bandmodel.outputsgroup
        4.2 kB
      - KNiF2_1bandmodel.outputsgroup1
        4.2 kB
      - KNiF2_1bandmodel.outputsp
        4.6 kB
      - KNiF2_1bandmodel.outputst
        33.7 kB
      - KNiF2_1bandmodel.potdn
        56.4 kB
      - KNiF2_1bandmodel.potup
        56.4 kB
      - KNiF2_1bandmodel.rsigma
        205.0 kB
      - KNiF2_1bandmodel.rsp
        56.4 kB
      - KNiF2_1bandmodel.rspdn
        56.4 kB
      - KNiF2_1bandmodel.rsplcore
        55.6 kB
      - KNiF2_1bandmodel.rspup
        56.4 kB
      - KNiF2_1bandmodel.scf
        277.9 kB
      - KNiF2_1bandmodel.scf0
        4.8 kB
      - KNiF2_1bandmodel.scf1
        2.2 kB
      - KNiF2_1bandmodel.scf2
        3.7 kB
      - KNiF2_1bandmodel.scfc
        621 Bytes
      - KNiF2_1bandmodel.scfm
        6.7 kB
      - KNiF2_1bandmodel.sigma
        45.8 kB
      - KNiF2_1bandmodel.spaghetti_ene
        1.7 MB
      - KNiF2_1bandmodel.spaghetti_ps
        916.9 kB
      - KNiF2_1bandmodel.sptdn
        250.2 kB
      - KNiF2_1bandmodel.sptup
        250.2 kB
      - KNiF2_1bandmodel.struct
        2.4 kB
      - KNiF2_1bandmodel.struct_init
        1.5 kB
      - KNiF2_1bandmodel.struct_nn
        80 Bytes
      - KNiF2_1bandmodel.struct_orig
        1.2 kB
      - KNiF2_1bandmodel.struct_setrmt
        1.5 kB
      - KNiF2_1bandmodel.struct_sgroup
        2.2 kB
      - KNiF2_1bandmodel.struct_st
        2.4 kB
      - KNiF2_1bandmodel.vns
        351.4 kB
      - KNiF2_1bandmodel.vns_old
        351.4 kB
      - KNiF2_1bandmodel.vrespcor
        47.3 kB
      - KNiF2_1bandmodel.vsp
        47.2 kB
      - KNiF2_1bandmodel.vsp_old
        47.2 kB
      - KNiF2_1bandmodel.vsp_st
        47.3 kB
      - KNiF2_1bandmodel.vspdn_st
        47.3 kB
      - KNiF2_1bandmodel.weight
        223.3 kB
      - new_super.clmsum
        398.5 kB
  - KPdF2_DFT
    - 1bandmodel
      - 1bandmodel
        1bandmodel.amn
        231.7 kB
        1bandmodel.chk
        214.3 kB
        1bandmodel.dayfile
        165 Bytes
        1bandmodel.eig
        209.4 kB
        1bandmodel.energy
        1.3 MB
        1bandmodel.fermi
        13 Bytes
        1bandmodel.hk
        1.6 MB
        1bandmodel.in1
        768 Bytes
        1bandmodel.infind
        20 Bytes
        1bandmodel.inwf
        270 Bytes
        1bandmodel.kgen
        5.9 MB
        1bandmodel.klist
        1.1 MB
        1bandmodel.klist_band
        36.1 kB
        1bandmodel.mmn
        5.2 MB
        1bandmodel.nnkp
        188.6 kB
        1bandmodel.nsh
        264.0 kB
        1bandmodel.output1
        2.6 MB
        1bandmodel.outputfind
        26.2 kB
        1bandmodel.outputkgen
        5.7 MB
        1bandmodel.outputwf
        8.9 kB
        1bandmodel.scf1
        2.1 kB
        1bandmodel.spaghetti_ene
        1.7 MB
        1bandmodel.struct
        2.4 kB
        1bandmodel.vns
        355.8 kB
        1bandmodel.vsp
        47.2 kB
        1bandmodel.win
        53.9 kB
        1bandmodel.wout
        306.2 kB
        1bandmodel_band.gnu
        622 Bytes
        1bandmodel_band.kpt
        17.5 kB
        1bandmodel_band.labelinfo.dat
        872 Bytes
        1bandmodel_centres.xyz
        351 Bytes
        1bandmodel_hr.dat
        49.1 kB
        1bandmodel_wsvec.dat
        42.8 kB
    - 5bandmodel
      - 5bandmodel
        5bandmodel.amn
        1.2 MB
        5bandmodel.chk
        2.5 MB
        5bandmodel.dayfile
        165 Bytes
        5bandmodel.eig
        209.4 kB
        5bandmodel.energy
        1.3 MB
        5bandmodel.fermi
        13 Bytes
        5bandmodel.hk
        21.2 MB
        5bandmodel.in1
        768 Bytes
        5bandmodel.infind
        20 Bytes
        5bandmodel.inwf
        607 Bytes
        5bandmodel.kgen
        5.9 MB
        5bandmodel.klist
        1.1 MB
        5bandmodel.klist_band
        36.1 kB
        5bandmodel.mmn
        5.2 MB
        5bandmodel.nnkp
        189.1 kB
        5bandmodel.nsh
        264.0 kB
        5bandmodel.output1
        2.6 MB
        5bandmodel.outputfind
        26.2 kB
        5bandmodel.outputkgen
        5.7 MB
        5bandmodel.outputwf
        9.2 kB
        5bandmodel.scf1
        2.1 kB
        5bandmodel.spaghetti_ene
        1.7 MB
        5bandmodel.struct
        2.4 kB
        5bandmodel.vns
        355.8 kB
        5bandmodel.vsp
        47.2 kB
        5bandmodel.win
        53.9 kB
        5bandmodel.wout
        21.5 kB
        5bandmodel_band.gnu
        622 Bytes
        5bandmodel_band.kpt
        17.5 kB
        5bandmodel_band.labelinfo.dat
        872 Bytes
        5bandmodel_centres.xyz
        575 Bytes
        5bandmodel_hr.dat
        1.1 MB
        5bandmodel_wsvec.dat
        1.1 MB
    - DFT
      - KPdF2.bands.agr
        1.1 MB
      - KPdF2.broyd1
        279.1 kB
      - KPdF2.broyd2
        192 Bytes
      - KPdF2.broyd2001
        278.8 kB
      - KPdF2.cif
        1.3 kB
      - KPdF2.clmcor
        47.3 kB
      - KPdF2.clmsum
        411.0 kB
      - KPdF2.clmsum_old
        411.0 kB
      - KPdF2.clmval
        402.8 kB
      - KPdF2.corewf
        120 Bytes
      - KPdF2.dayfile
        1.3 kB
      - KPdF2.energy
        23.8 kB
      - KPdF2.in0
        200 Bytes
      - KPdF2.in0_st
        61 Bytes
      - KPdF2.in0_std
        200 Bytes
      - KPdF2.in1
        802 Bytes
      - KPdF2.in1_st
        758 Bytes
      - KPdF2.in2
        348 Bytes
      - KPdF2.in2_ls
        171 Bytes
      - KPdF2.in2_st
        348 Bytes
      - KPdF2.in2_sy
        177 Bytes
      - KPdF2.inc
        762 Bytes
      - KPdF2.inc_st
        762 Bytes
      - KPdF2.inm
        193 Bytes
      - KPdF2.inm_restart_st
        86 Bytes
      - KPdF2.inm_st
        193 Bytes
      - KPdF2.inq
        327 Bytes
      - KPdF2.inq_st
        327 Bytes
      - KPdF2.insp
        1.3 kB
      - KPdF2.inst
        242 Bytes
      - KPdF2.irrep
        2.5 MB
      - KPdF2.kgen
        72.0 kB
      - KPdF2.klist
        5.1 kB
      - KPdF2.klist_band
        36.1 kB
      - KPdF2.lcorepot
        135.4 kB
      - KPdF2.mbjmix
        140 Bytes
      - KPdF2.nnshells
        4.8 kB
      - KPdF2.nsh
        261.6 kB
      - KPdF2.output0
        47.7 kB
      - KPdF2.output1
        73.3 kB
      - KPdF2.output2
        79.4 kB
      - KPdF2.outputc
        10.1 kB
      - KPdF2.outputd
        63.5 kB
      - KPdF2.outputir
        3.6 MB
      - KPdF2.outputkgen
        85.1 kB
      - KPdF2.outputm
        3.9 kB
      - KPdF2.outputnn
        10.3 kB
      - KPdF2.outputs
        11.7 kB
      - KPdF2.outputsgroup
        4.2 kB
      - KPdF2.outputsgroup1
        4.2 kB
      - KPdF2.outputsp
        4.6 kB
      - KPdF2.outputst
        35.5 kB
      - KPdF2.potdn
        55.7 kB
      - KPdF2.potup
        55.7 kB
      - KPdF2.rsigma
        202.3 kB
      - KPdF2.rsp
        55.7 kB
      - KPdF2.rspdn
        55.7 kB
      - KPdF2.rsplcore
        55.6 kB
      - KPdF2.rspup
        55.7 kB
      - KPdF2.scf
        430.6 kB
      - KPdF2.scf0
        4.9 kB
      - KPdF2.scf1
        0 Bytes
      - KPdF2.scf2
        3.7 kB
      - KPdF2.scfc
        846 Bytes
      - KPdF2.scfm
        3.9 kB
      - KPdF2.sigma
        45.2 kB
      - KPdF2.spaghetti_ps
        1.6 MB
      - KPdF2.sptdn
        247.0 kB
      - KPdF2.sptup
        247.0 kB
      - KPdF2.struct
        2.6 kB
      - KPdF2.struct_init
        1.5 kB
      - KPdF2.struct_nn
        80 Bytes
      - KPdF2.struct_orig
        1.2 kB
      - KPdF2.struct_setrmt
        1.5 kB
      - KPdF2.struct_sgroup
        2.2 kB
      - KPdF2.struct_st
        2.4 kB
      - KPdF2.vector
        2.3 MB
      - KPdF2.vns
        355.8 kB
      - KPdF2.vns_old
        355.8 kB
      - KPdF2.vrespcor
        47.3 kB
      - KPdF2.vsp
        47.2 kB
      - KPdF2.vsp_old
        47.2 kB
      - KPdF2.vsp_st
        47.3 kB
      - KPdF2.vspdn_st
        47.3 kB
      - KPdF2.weight
        219.3 kB
      - dstart.def
        398 Bytes
      - irrep.def
        263 Bytes
      - kgen.def
        190 Bytes
      - lapw0.def
        1.8 kB
      - lapw1.def
        677 Bytes
      - lapw1.error
        15 Bytes
      - lapw2.def
        1.2 kB
      - lcore.def
        459 Bytes
      - lstart.def
        1.0 kB
      - mixer.def
        615 Bytes
      - new_super.clmsum
        402.9 kB
      - nn.def
        216 Bytes
      - spaghetti.def
        438 Bytes
      - symmetry.def
        179 Bytes
- data
  - DFT band
    - KNiF2.spaghetti_ene
      1.7 MB
    - KPdF2.spaghetti_ene
      1.7 MB
  - Wannier band
    - KNiF2_1band.dat
      13.1 kB
    - KNiF2_5band.dat
      65.5 kB
    - KPdF2_1band.dat
      13.4 kB
    - KPdF2_5band.dat
      67.2 kB

4-DFT electronic structure results.zip