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Ehsangowdini

@Ehsangowdini
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Recent Best Controversial

  • Basis Sets for Spin-Orbit
    undefined Ehsangowdini
    17 Apr 2025, 19:38

    Thank you so much
    this helped a lot


  • Basis Sets for Spin-Orbit
    undefined Ehsangowdini
    17 Apr 2025, 02:52

    Thank you so much for responding
    The manual states, "Only the FR COLUSC, COLULC, COLUSH, STUTSC, STUTLC, and STUTSH libraries include spin-orbit SOREP operators in their definition." I was wondering if I can use the POB basis sets for SOC as well? In other words, if I use POB basis sets, do I still get the accurate effect of SOC on the bands?


  • Basis Sets for Spin-Orbit
    undefined Ehsangowdini
    15 Apr 2025, 14:33

    MgSiPt3_PBE_soc.d12

    Sure
    Here is the input for SOC

    Thank you so much


  • Basis Sets for Spin-Orbit
    undefined Ehsangowdini
    15 Apr 2025, 04:33

    Dear Crystal Team
    Hi

    I was wondering If I can use the TZVP_rev2 basis set posted in the official website of CRYSTAL for Mg and Si atoms for SOC calculation ?

    e.g.
    Mg_pob_TZVP_rev2

    12 9
    0 0 7 2.0 1.0
    31438.3495550 0.00060912311326
    4715.51533540 0.00470661964650
    1073.16292470 0.02413582065700
    303.572387680 0.09362895983400
    98.6262510420 0.26646742093000
    34.9438084170 0.47890929917000
    12.8597851990 0.33698490286000
    0 0 3 2.0 1.0
    64.8769130040 0.01918088930700
    19.7255207770 0.09091370439200
    2.89518043390 -0.39563756125000
    0 0 2 2.0 1.0
    1.19604547100 1.68276033730000
    0.54329451156 0.52141091954000
    0 0 1 0.0 1.0
    0.83471188300 1.00000000000000
    0 0 1 0.0 1.0
    0.14506887000 1.00000000000000
    0 2 5 6.0 1.0
    179.871896120 0.00537995490180
    42.1200693760 0.03931801409800
    13.1205030320 0.15740129476000
    4.62575036090 0.35919094128000
    1.66952110160 0.45533379310000
    0 2 1 0.0 1.0
    0.56631001000 1.00000000000000
    0 2 1 0.0 1.0
    0.18813966000 1.00000000000000
    0 3 1 0.0 1.0
    0.29355357000 1.00000000000000

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