exercises:2017_uzh_cmest:pdos
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exercises:2017_uzh_cmest:pdos [2017/10/17 22:19] – [Getting the band structure of WO$_3$ Lattice] jglan | exercises:2017_uzh_cmest:pdos [2018/01/21 21:42] – [Getting the band structure of WO$_3$ Lattice] jglan | ||
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+ | ======= Projected density of states and Band structure for WO$_3$ ======= | ||
In this exercise, you will carry out Density Of States(DOS) and band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in [[http:// | In this exercise, you will carry out Density Of States(DOS) and band structure calculation using K-point sampling for Cubic lattice WO$_3$. The reference DOS and band structure you can find in [[http:// | ||
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{{: | {{: | ||
- | ======= Projected density of states for WO$_3$ ======= | + | ====== |
- | In the following exercise we are going to look at the density of states of WO$_3$: | + | |
+ | In the following exercise we are going to look at the density of states of < | ||
Similar to the previous exercise we write the coordinates in term of the unit cell: | Similar to the previous exercise we write the coordinates in term of the unit cell: | ||
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< | < | ||
- | Alternatively, | + | Alternatively, |
<note important> | <note important> | ||
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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 < | ||
+ | |||
<code - WO3-bs.inp> | <code - WO3-bs.inp> | ||
&GLOBAL | &GLOBAL | ||
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& | & | ||
| | ||
- | | ||
| | ||
- | | + | SYMMETRY .FALSE. |
- | | + | FULL_GRID .FALSE. |
+ | | ||
&END KPOINTS | &END KPOINTS | ||
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* The '' | * The '' | ||
- | <note tip>You are encouraged to use [[ http:// | + | <note tip>You are encouraged to use [[ http:// |
+ | < | ||
+ | 4 | ||
WO3; a=3.810000 | WO3; a=3.810000 | ||
| |
exercises/2017_uzh_cmest/pdos.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1