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--- exercises:2017_uzh_cmest:pdos [2017/10/23 11:10] – tmueller
+++ exercises:2017_uzh_cmest:pdos [2018/01/21 21:42] – [Getting the band structure of WO$_3$ Lattice] jglan
@@ Line 137: / Line 137: @@
 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>
 &GLOBAL
@@ Line 186: / Line 186: @@
       &KPOINTS
          SCHEME MONKHORST-PACK 3 3 1
-         SYMMETRY OFF
          WAVEFUNCTIONS REAL
-         FULL_GRID .TRUE.
+         SYMMETRY .FALSE.
-         PARALLEL_GROUP_SIZE  0
+         FULL_GRID .FALSE.
+         PARALLEL_GROUP_SIZE -1
       &END KPOINTS
       &PRINT
@@ Line 250: / Line 250: @@
   * 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>
 WO3; a=3.810000
  W    0.000000    0.000000    0.000000