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exercises:2017_uzh_cmest:pdos

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exercises:2017_uzh_cmest:pdos [2017/10/25 07:47] – [Getting the band structure of WO$_3$ Lattice] tmuellerexercises:2017_uzh_cmest:pdos [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 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]]: 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
exercises/2017_uzh_cmest/pdos.1508917662.txt.gz · Last modified: (external edit)