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   "cells": [
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "###Choosing k-point meshes\n",
      "To create consistent k-meshes for different supercells\n",
      "tt is convinient to use spacing between k-points in reciprocal space - [KSPACING](https://cms.mpi.univie.ac.at/vasp/vasp/KSPACING_tag_KGAMMA_tag.html)\n",
      "\n",
      "Typical values \n",
      "\n",
      "- for insulators: 0.3 A-1\n",
      "- for metals: 0.2 A-1\n",
      "- for DOS:    0.1-0.15 A-1"
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import sys\n",
      "sys.path.append('/home/aksenov/Simulation_wrapper/siman')\n",
      "from geo import calc_k_point_mesh\n",
      "\n",
      "rprimd = [ \n",
      "[ 11.191118,   0.028037,   1.832131],\n",
      "[ -0.506595,   9.927410,  -1.680211],\n",
      "[  0.091572,   0.056075,  10.385107],\n",
      "]\n",
      "\n",
      "calc_k_point_mesh(rprimd, kspacing = 0.3)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "-- I recommend k-point mesh: (2, 2, 2) with k-spacings: [ 0.28  0.32  0.31] \n",
        "-- Other options are: \n",
        "-- Mesh          |    k-spacings           \n",
        "-- (1, 1, 1)     |    [ 0.56  0.63  0.62]        \n",
        "-- (1, 1, 2)     |    [ 0.56  0.63  0.31]        \n",
        "-- (1, 1, 3)     |    [ 0.56  0.63  0.21]        \n",
        "-- (1, 2, 1)     |    [ 0.56  0.32  0.62]        \n",
        "-- (1, 2, 2)     |    [ 0.56  0.32  0.31]        \n",
        "-- (1, 2, 3)     |    [ 0.56  0.32  0.21]        \n",
        "-- (1, 3, 1)     |    [ 0.56  0.21  0.62]        \n",
        "-- (1, 3, 2)     |    [ 0.56  0.21  0.31]        \n",
        "-- (1, 3, 3)     |    [ 0.56  0.21  0.21]        \n",
        "-- (2, 1, 1)     |    [ 0.28  0.63  0.62]        \n",
        "-- (2, 1, 2)     |    [ 0.28  0.63  0.31]        \n",
        "-- (2, 1, 3)     |    [ 0.28  0.63  0.21]        \n",
        "-- (2, 2, 1)     |    [ 0.28  0.32  0.62]        \n",
        "-- (2, 2, 2)     |    [ 0.28  0.32  0.31]        \n",
        "-- (2, 2, 3)     |    [ 0.28  0.32  0.21]        \n",
        "-- (2, 3, 1)     |    [ 0.28  0.21  0.62]        \n",
        "-- (2, 3, 2)     |    [ 0.28  0.21  0.31]        \n",
        "-- (2, 3, 3)     |    [ 0.28  0.21  0.21]        \n",
        "-- (3, 1, 1)     |    [ 0.19  0.63  0.62]        \n",
        "-- (3, 1, 2)     |    [ 0.19  0.63  0.31]        \n",
        "-- (3, 1, 3)     |    [ 0.19  0.63  0.21]        \n",
        "-- (3, 2, 1)     |    [ 0.19  0.32  0.62]        \n",
        "-- (3, 2, 2)     |    [ 0.19  0.32  0.31]        \n",
        "-- (3, 2, 3)     |    [ 0.19  0.32  0.21]        \n",
        "-- (3, 3, 1)     |    [ 0.19  0.21  0.62]        \n",
        "-- (3, 3, 2)     |    [ 0.19  0.21  0.31]        \n",
        "-- (3, 3, 3)     |    [ 0.19  0.21  0.21]        \n"
       ]
      },
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 1,
       "text": [
        "(2, 2, 2)"
       ]
      }
     ],
     "prompt_number": 1
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "###Run calculation with explicitly provided k-point mesh; parameter ngkpt"
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "from calc_manage import add_loop\n",
      "import header\n",
      "header.varset['static'].potdir = {3:'Li'} # provide potential\n",
      "\n",
      "add_loop('Li2', 'static', 1, input_geo_file = 'in/Li2.POSCAR', it_folder = 'Li', ngkpt = (12, 12, 12))"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "-- add_loop(), you provided *ngkpt*, I add (12, 12, 12) to description of Li2 for kspacing 0.235 \n",
        "\n",
        "-- You provided the following geo file explicitly  in/Li2.POSCAR ; Version of file does not matter, I use *curver*= 1 as a new version \n",
        "\n",
        "-- check_kpoints(): Kpoint   mesh is:  (12, 12, 12) \n",
        "\n",
        "-- check_kpoints(): The actual k-spacings are  [ 0.17  0.17  0.17] \n",
        "\n",
        "-- Attention! ngkpt =  (12, 12, 12)  is adopted from struct_des which you provided for it  Li2  and kspacing =  0.235 \n",
        "\n",
        "\n",
        "Calculation ('Li2', 'static', 1) successfully created\n",
        "\n",
        " \n",
        "\n"
       ]
      },
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 3,
       "text": [
        "'Li2'"
       ]
      }
     ],
     "prompt_number": 3
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [],
     "language": "python",
     "metadata": {},
     "outputs": []
    }
   ],
   "metadata": {}
  }
 ]
}