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exercises:2017_uzh_cmest:pdos

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exercises:2017_uzh_cmest:pdos [2017/10/17 22:17] – jglanexercises:2017_uzh_cmest:pdos [2020/08/21 10:15] (current) – external edit 127.0.0.1
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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://pubs.acs.org/doi/abs/10.1021/cm3032225|this paper]] 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://pubs.acs.org/doi/abs/10.1021/cm3032225|this paper]]
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 {{:exercises:2017_uzh_cmest:wo3.jpeg?1200|}} {{:exercises:2017_uzh_cmest:wo3.jpeg?1200|}}
  
-======= Projected density of states for WO$_3$ ======= +====== Getting the PDOS ====== 
-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 <chem>WO3</chem>:
  
 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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  <code>python get-smearing-pdos.py file.pdos</code>  <code>python get-smearing-pdos.py file.pdos</code>
  
-Alternatively, you could also use the [[https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py|Python script]] developed by Tiziano.+Alternatively, you could also use the [[https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py|Python script]] developed by Tiziano, the parser bug was fixed already.
  
 <note important>Different $\sigma$ values give you different convolution, which mean the lineshape is different. A reasonable $\sigma$ value is required to get a good PDOS plot. When visualize the PDOS, only energy region close to the Fermi level is interesting. One need to adapt the xrange properly.</note> <note important>Different $\sigma$ values give you different convolution, which mean the lineshape is different. A reasonable $\sigma$ value is required to get a good PDOS plot. When visualize the PDOS, only energy region close to the Fermi level is interesting. One need to adapt the xrange properly.</note>
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 </note> </note>
  
-======= 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 keyword ''NPOINTS'' specifies how many points (in the addition to the starting point) should be sampled between two special points.   * The keyword ''NPOINTS'' specifies how many points (in the addition to the starting point) should be sampled between two special points.
   * 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 </note>+ 
 +<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 
 + W    0.000000    0.000000    0.000000 
 + O    1.905000    0.000000    0.000000 
 + O    0.000000    1.905000    0.000000 
 + O    0.000000    0.000000    1.905000 
 +</code> 
 +</note> 
 + 
 Now, when you run this input file you will get in addition the the output file, a file named ''WO3.bs'' which will look similar to the following: Now, when you run this input file you will get in addition the the output file, a file named ''WO3.bs'' which will look similar to the following:
  
exercises/2017_uzh_cmest/pdos.1508278661.txt.gz · Last modified: (external edit)