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exercises:2014_ethz_mmm:tio2_gap

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exercise:tio2_gap [2014/04/10 15:24] – oschuettexercise:tio2_gap [2014/04/10 15:36] – [Basis Set] oschuett
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 </note> </note>
  
-A common approach to correct for electronic self-interaction is the //ad hoc// mixing of a fraction of the exact Hartree-Fock exchange. +A common approach to correct for electronic self-interaction is the //ad hoc// mixing of a fraction of the exact Hartree-Fock exchange. The goal of this exercise is to identify the needed amount of exact Hartree-Fock exchange (%hfx) to correctly reproduce the anatase TiO$_2$ experimental band gap (3.2 eV). To do so, you will need to run at least 4 single point calculations on bulk TiO$_2$ with varying amount of exact exchange. 
- +
-The goal of this exercise is to identify the needed amount of exact Hartree-Fock exchange (%hfx) to correctly reproduce the anatase TiO$_2$ experimental band gap (3.2 eV). +
- +
-To do so, you will need to run at least 4 single point calculations on bulk TiO$_2$ with varying amount of exact exchange. +
    
 Report the result as follows: Report the result as follows:
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 <note tip> <note tip>
-Hybrid calculations can be fairly expensive, because they scale with $\mathcal{O}(N^4)$. Therefore, you should run these jobs on 16 nodes. +Hybrid calculations can be fairly expensive, because they scale with $\mathcal{O}(N^4)$. Therefore, you should run these jobs on 16 nodes. To further decrease the cost of the calculation, you can restart from previously generated wave-function files (*-RESTART.wfn). At the end of this exercise, a readily optimized wave-function is provided to you.
-</note> +
- +
-<note tip> +
-To further decrease the cost of the calculation, you can restart from previously generated wave-function files (*-RESTART.wfn). At the end of this exercise, a readily optimized wave-function is provided to you.+
 </note> </note>
  
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 ===== Required files ===== ===== Required files =====
-  * file with truncation parameters: {{:exercise:t_c_g.dat.gz|}} +==== Parameters for Truncated Coulomb Potential ==== 
-  * Restart wave-function, useful to speed up calculations: {{:exercise:tio2_pbe-restart.wfn.gz|}}+{{:exercise:t_c_g.dat.gz| Download here}} 
 +   
 +==== Restart wave-function ==== 
 + This is useful to speed up the calculation 
 + {{:exercise:tio2_pbe-restart.wfn.gz| Download here}}
  
 <note> These files are compressed with gzip. To unpack them run: <note> These files are compressed with gzip. To unpack them run:
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 </note> </note>
  
-  * input file+==== Input File ====
 <code - anatase_25hfx.inp> <code - anatase_25hfx.inp>
  
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 </code> </code>
  
- +==== Basis Set ==== 
-  * basis set +<code - BASIS_TiO>
-<code - BASIS_TiO >+
  
 # O # O
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 </code> </code>
  
-  * potential+==== Pseudo-Potential ====
 <code - POTENTIALS_TiO> <code - POTENTIALS_TiO>
 # #
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 </code> </code>
  
-  * anatase *.cif file (crystallographic information file = anatse crystal structure)+==== Anatse Crystal Structure ==== 
 + 
 +''.cif'' = crystallographic information file
  
-<code - tio.cif >+<code - tio.cif>
 #====================================================================== #======================================================================
  
exercises/2014_ethz_mmm/tio2_gap.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1