Preview

LEED-IV_calculation_Fe2O3-1x1
- Fe2O3_converged
  - CONTCAR_relaxed
    2.5 kB
  - LEED_to_DFT_atom_numbers.txt
    2.9 kB
  - POSCAR_bestfit
    4.6 kB
  - VIBROCC_bestfit
    121 Bytes
- Fe2O3_inputs
  - EXPBEAMS.csv
    354.9 kB
  - PARAMETERS
    343 Bytes
  - POSCAR
    2.8 kB
- README.txt
  3.2 kB
- errors_summary
  - Errors_summary_x.csv
    1.0 kB
  - Errors_summary_y-wide.csv
    132 Bytes
  - Errors_summary_y.csv
    1.0 kB
  - Errors_summary_z+vib.csv
    1.2 kB
  - Errors_summary_z-wide.csv
    1.0 kB
- history
  - bookkeeper.log
    6.7 kB
  - t000.r001_240517-132353
    - EXPBEAMS.csv_from_root
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    - PARAMETERS_from_root
      343 Bytes
    - POSCAR_from_root
      2.8 kB
    - SUPP
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      2.4 kB
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      138.7 kB
    - SUPP
  - t002.r001_240517-132615
    - DISPLACEMENTS
      189 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      313 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      118 Bytes
    - viperleed-calc-240517-132615.log
      214.4 kB
  - t002.r002_240520-120735
    - DISPLACEMENTS
      189 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      380 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      118 Bytes
    - viperleed-calc-240520-120735.log
      9.5 kB
  - t002.r003_240522-185702
    - DISPLACEMENTS
      189 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      424 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      117 Bytes
    - viperleed-calc-240522-185702.log
      9.4 kB
  - t002.r004_240522-200519
    - DISPLACEMENTS
      189 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      414 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      117 Bytes
    - viperleed-calc-240522-200519.log
      6.8 kB
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      138.7 kB
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  - t004.r001_240522-222633
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      469 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      117 Bytes
    - viperleed-calc-240522-222633.log
      454.4 kB
  - t004.r002_240524-020229
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      504 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      118 Bytes
    - viperleed-calc-240524-020229.log
      11.7 kB
  - t004.r003_240524-055628
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      505 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      118 Bytes
    - viperleed-calc-240524-055628.log
      9.4 kB
  - t005.r001.001_RDS_240524-191230
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  - t005.r001.003_DS_240524-191230
    - OUT
      - Complex_amplitudes_imag.csv
        178.1 kB
      - FITBEAMS.csv
        122.5 kB
      - FITBEAMS_norm.csv
        122.5 kB
      - PARAMETERS_OUT
        510 Bytes
      - POSCAR_OUT
        4.6 kB
      - PatternInfo.tlm
        151 Bytes
      - R_OUT_superpos_R=0.2153
        40.0 kB
      - Rfactor_analysis_refcalc.pdf
        1.0 MB
      - Rfactor_analysis_superpos.pdf
        1.0 MB
      - Rfactor_plots_refcalc.pdf
        102.7 kB
      - Rfactor_plots_superpos.pdf
        102.6 kB
      - SD.TL
        1.9 MB
      - Search-progress.csv
        126.8 kB
      - Search-progress.pdf
        59.8 kB
      - Search-report.pdf
        87.3 kB
      - THEOBEAMS.csv
        122.5 kB
      - THEOBEAMS.pdf
        65.9 kB
      - THEOBEAMS_norm.csv
        122.5 kB
      - VIBROCC_OUT
        118 Bytes
      - refcalc-amp.out
        339.0 kB
      - refcalc-fd.out
        135.8 kB
      - superpos-spec.out
        136.1 kB
    - PHASESHIFTS
      138.7 kB
    - SUPP
      - AUXGEO
        7.8 kB
      - AUXLATGEO
        252 Bytes
      - AUXNONSTRUCT
        616 Bytes
      - original_inputs
      - refcalc-FIN
        181.0 kB
      - rfactor-WEXPEL
        627.9 kB
      - superpos-PARAM
        786 Bytes
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    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      510 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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    - VIBROCC
      118 Bytes
    - viperleed-calc-240524-191230.log
      128.2 kB
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    - DISPLACEMENTS
      409 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      466 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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    - VIBROCC
      119 Bytes
    - viperleed-calc-240525-041207.log
      10.5 kB
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    - DISPLACEMENTS
      400 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
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    - PARAMETERS
      569 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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      150 Bytes
    - viperleed-calc-240525-190410.log
      13.5 kB
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    - EXPBEAMS.csv
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    - PHASESHIFTS
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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  - t011.r001_240525-214906
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      569 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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    - VIBROCC
      123 Bytes
    - viperleed-calc-240525-214906.log
      183.9 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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  - t013.r001_240526-213104
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      570 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      122 Bytes
    - viperleed-calc-240526-213104.log
      89.5 kB
  - t013.r002_240527-194510
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      502 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
    - SUPP
    - VIBROCC
      122 Bytes
    - viperleed-calc-240527-194510.log
      8.0 kB
  - t013.r003_240528-145124
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      503 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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    - VIBROCC
      122 Bytes
    - viperleed-calc-240528-145124.log
      8.0 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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  - t015.r001_240528-170556
    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
    - OUT
    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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    - VIBROCC
      122 Bytes
    - viperleed-calc-240528-170556.log
      122.5 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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    - DISPLACEMENTS
      197 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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      121 Bytes
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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    - DISPLACEMENTS
      193 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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    - VIBROCC
      121 Bytes
    - viperleed-calc-240530-151555.log
      116.9 kB
  - t018.r002_240602-160305
    - DISPLACEMENTS
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    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
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      4.6 kB
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      121 Bytes
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      17.3 kB
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    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
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      121 Bytes
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      15.3 kB
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      72 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
    - POSCAR
      4.6 kB
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      121 Bytes
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      16.3 kB
  - t018.r005_240602-165651
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      68 Bytes
    - EXPBEAMS.csv
      354.9 kB
    - IVBEAMS
      917 Bytes
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    - PARAMETERS
      582 Bytes
    - PHASESHIFTS
      138.7 kB
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      4.6 kB
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      121 Bytes
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      15.3 kB
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      66 Bytes
    - EXPBEAMS.csv
      354.9 kB
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      917 Bytes
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      582 Bytes
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      138.7 kB
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      121 Bytes
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      4.6 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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      138.7 kB
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- history.info
  8.0 kB

LEED-IV_calculation_Fe2O3-1x1.zip