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exercises:2017_uzh_cmest:pdos

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exercises:2017_uzh_cmest:pdos [2017/10/23 11:07] – tmuellerexercises:2017_uzh_cmest:pdos [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Getting the band structure of WO$_3$ Lattice ====== ====== Getting the band structure of WO$_3$ Lattice ======
  
-To get the band structure for WO3, only a few changes are required compared to the previous example for [[PDOS|calculating the PDOS]]: +To get the band structure for <chem>WO3</chem>, only a few changes are required compared to the previous example for [[PDOS|calculating the PDOS]]: 
 + 
 <code - WO3-bs.inp> <code - WO3-bs.inp>
 &GLOBAL &GLOBAL
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       &KPOINTS       &KPOINTS
          SCHEME MONKHORST-PACK 3 3 1          SCHEME MONKHORST-PACK 3 3 1
-         SYMMETRY OFF 
          WAVEFUNCTIONS REAL          WAVEFUNCTIONS REAL
-         FULL_GRID .TRUE. +         SYMMETRY .FALSE. 
-         PARALLEL_GROUP_SIZE  0+         FULL_GRID .FALSE. 
 +         PARALLEL_GROUP_SIZE -1
       &END KPOINTS       &END KPOINTS
       &PRINT       &PRINT
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   * The ''SPECIAL_POINT'' keyword is used to specify the start-, mid- and endpoints of the line. Those points usually denote special points in the reciprocal lattice/unit cell, like the $\Gamma$, $M$ or $K$ point. You can find the definition for these in the appendix section of [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|this paper]]. This keyword can also be specified multiple times, making it possible to directly get the band structure for a complete //path//.   * The ''SPECIAL_POINT'' keyword is used to specify the start-, mid- and endpoints of the line. Those points usually denote special points in the reciprocal lattice/unit cell, like the $\Gamma$, $M$ or $K$ point. You can find the definition for these in the appendix section of [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|this paper]]. This keyword can also be specified multiple times, making it possible to directly get the band structure for a complete //path//.
  
-<note tip>You are encouraged to use [[ http://tools.materialscloud.org/seekpath|SeeK-path Tool]] when doing the sampling via K-Points. The input XYZ coordinate is given. <code>4+<note tip>You are encouraged to use [[ http://tools.materialscloud.org/seekpath|SeeK-path Tool]] when doing the sampling via K-Points to get a skeleton input file for CP2K with the important paths in the reciprocal space. Give SeeK-path the following as your XYZ file and specify a simple cubic cell with the lattice constant $a$ as specified below as well: 
 +<code - WO3-cubic.xyz> 
 +4
 WO3; a=3.810000 WO3; a=3.810000
  W    0.000000    0.000000    0.000000  W    0.000000    0.000000    0.000000
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