exercises:2014_ethz_mmm:dye_tio
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercise:dye_tio [2014/04/04 11:08] – [Required Files] sclelia | exercises:2014_ethz_mmm:dye_tio [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
---|---|---|---|
Line 1: | Line 1: | ||
====== Dye anchoring to TiO$_2$ ====== | ====== Dye anchoring to TiO$_2$ ====== | ||
- | In this exercise you will compare two possible binding modes of acetic acid to anatase TiO$_2$. Acetic acid contains the carboxylic group. It is commonly used in [[wp> | + | In this exercise you will compare two possible binding modes of acetic acid to anatase TiO$_2$. Acetic acid contains the carboxylic group. It is commonly used in [[wp> |
- | {{ :exercise:dye2.png? | + | {{ dye2.png? |
===== 1. Task: Familiarize yourself | ===== 1. Task: Familiarize yourself | ||
Line 29: | Line 29: | ||
To process the cube files we are going to use the cubecruncher tool. It is part of CP2K, but not installed on brutus. | To process the cube files we are going to use the cubecruncher tool. It is part of CP2K, but not installed on brutus. | ||
- | Therefore, a compiled binary of the tool is provided at ''/ | + | Therefore, a compiled binary of the tool is provided at ''/ |
< | < | ||
you@brutusX ~$ ln -s / | you@brutusX ~$ ln -s / | ||
Line 50: | Line 50: | ||
What you get should look similar to this: | What you get should look similar to this: | ||
- | {{ :exercise:dye_tio_bonding_density.png? | + | {{ dye_tio_bonding_density.png? |
===== 3. Task: Bonding energies | ===== 3. Task: Bonding energies | ||
Line 65: | Line 65: | ||
<note important> | <note important> | ||
You can not reuse the energy values for the lone sub-systems from the previous task. Since the unbound subsystems might relax into a different geometry, they have to be geometry optimized first. This has been covered in a | You can not reuse the energy values for the lone sub-systems from the previous task. Since the unbound subsystems might relax into a different geometry, they have to be geometry optimized first. This has been covered in a | ||
- | [[exercise:geometry_optimization|previous exercise]]. | + | [[geometry_optimization|previous exercise]]. |
</ | </ | ||
Line 79: | Line 79: | ||
<note warning> | <note warning> | ||
- | The provided [[wp> | + | The provided [[wp> |
</ | </ | ||
Line 262: | Line 262: | ||
<code - mode1.xyz> | <code - mode1.xyz> | ||
+ | 116 | ||
+ | |||
+ | Ti | ||
+ | O | ||
+ | Ti | ||
+ | O -1.7887110897 | ||
+ | O -3.2081345298 | ||
+ | O -1.8010755493 | ||
+ | Ti | ||
+ | O | ||
+ | Ti 3.7557586944 | ||
+ | O | ||
+ | O -4.6680663094 | ||
+ | O -5.4086768695 | ||
+ | Ti | ||
+ | O | ||
+ | Ti | ||
+ | O -1.7903153040 | ||
+ | O -3.2390175951 | ||
+ | O -1.7864035184 | ||
+ | Ti | ||
+ | O | ||
+ | Ti 3.7205660980 | ||
+ | O | ||
+ | O -4.6689995455 | ||
+ | O -5.3525041570 | ||
+ | Ti | ||
+ | O | ||
+ | Ti | ||
+ | O -1.7909627210 | ||
+ | O -3.2026665631 | ||
+ | O -1.7857471998 | ||
+ | Ti | ||
+ | O | ||
+ | Ti 3.7223424203 | ||
+ | O | ||
+ | O -4.6728325926 | ||
+ | O -5.3457700344 | ||
+ | Ti | ||
+ | O -1.0850586016 | ||
+ | Ti | ||
+ | O -3.3269327110 | ||
+ | O -4.7289708978 | ||
+ | O -3.2591453480 | ||
+ | Ti | ||
+ | O -1.0878410276 | ||
+ | Ti 2.2953566326 | ||
+ | O | ||
+ | O | ||
+ | O | ||
+ | Ti | ||
+ | O -1.0853532342 | ||
+ | Ti | ||
+ | O -3.3267379004 | ||
+ | O -4.7300872942 | ||
+ | O -3.2604741093 | ||
+ | Ti | ||
+ | O -1.0884608345 | ||
+ | Ti 2.2684209803 | ||
+ | O | ||
+ | O | ||
+ | O | ||
+ | Ti | ||
+ | O -1.0847762013 | ||
+ | Ti | ||
+ | O -3.3267270296 | ||
+ | O -4.7312054524 | ||
+ | O -3.2595288817 | ||
+ | Ti | ||
+ | O -1.0885182339 | ||
+ | Ti 2.2687722606 | ||
+ | O | ||
+ | O | ||
+ | O | ||
+ | Ti 1.3702533850 | ||
+ | O -2.6375196242 | ||
+ | Ti | ||
+ | O -0.2706997157 | ||
+ | O | ||
+ | O -4.7789243271 | ||
+ | Ti 3.6276350884 | ||
+ | O | ||
+ | Ti 0.8648978359 | ||
+ | O | ||
+ | O | ||
+ | O | ||
+ | Ti 1.3675607179 | ||
+ | O -2.6361368408 | ||
+ | Ti | ||
+ | O -0.2527486810 | ||
+ | O | ||
+ | O -4.7792586102 | ||
+ | Ti 3.6247553952 | ||
+ | O | ||
+ | Ti 0.8602204280 | ||
+ | O | ||
+ | O | ||
+ | O | ||
+ | Ti 1.3817457800 | ||
+ | O -2.6363646230 | ||
+ | Ti | ||
+ | O -0.2374835922 | ||
+ | O | ||
+ | O -4.7794862202 | ||
+ | Ti 3.6243254290 | ||
+ | O | ||
+ | Ti 0.8600377417 | ||
+ | O | ||
+ | O | ||
+ | O | ||
+ | H -3.2770955004 | ||
+ | C -3.1978647566 | ||
+ | H -4.2239524320 | ||
+ | H -2.6752907472 | ||
+ | C -2.5132448898 | ||
+ | O -2.8755597850 | ||
+ | O -1.5275649623 | ||
+ | H -1.0670534373 | ||
+ | |||
+ | </ | ||
+ | |||
+ | <code - mode2.xyz> | ||
116 | 116 | ||
Line 372: | Line 494: | ||
O | O | ||
O | O | ||
- | H -3.2770955004 | ||
- | C -3.1978647566 | ||
- | H -4.2239524320 | ||
- | H -2.6752907472 | ||
- | C -2.5132448898 | ||
- | O -2.8755597850 | ||
- | O -1.5275649623 | ||
- | H -1.0670534373 | ||
- | |||
- | </ | ||
- | |||
- | <code - mode2.xyz> | ||
- | 116 | ||
- | |||
- | Ti | ||
- | O | ||
- | Ti | ||
- | O -1.7887110897 | ||
- | O -3.2081345298 | ||
- | O -1.8010755493 | ||
- | Ti | ||
- | O | ||
- | Ti 3.7557586944 | ||
- | O | ||
- | O -4.6680663094 | ||
- | O -5.4086768695 | ||
- | Ti | ||
- | O | ||
- | Ti | ||
- | O -1.7903153040 | ||
- | O -3.2390175951 | ||
- | O -1.7864035184 | ||
- | Ti | ||
- | O | ||
- | Ti 3.7205660980 | ||
- | O | ||
- | O -4.6689995455 | ||
- | O -5.3525041570 | ||
- | Ti | ||
- | O | ||
- | Ti | ||
- | O -1.7909627210 | ||
- | O -3.2026665631 | ||
- | O -1.7857471998 | ||
- | Ti | ||
- | O | ||
- | Ti 3.7223424203 | ||
- | O | ||
- | O -4.6728325926 | ||
- | O -5.3457700344 | ||
- | Ti | ||
- | O -1.0850586016 | ||
- | Ti | ||
- | O -3.3269327110 | ||
- | O -4.7289708978 | ||
- | O -3.2591453480 | ||
- | Ti | ||
- | O -1.0878410276 | ||
- | Ti 2.2953566326 | ||
- | O | ||
- | O | ||
- | O | ||
- | Ti | ||
- | O -1.0853532342 | ||
- | Ti | ||
- | O -3.3267379004 | ||
- | O -4.7300872942 | ||
- | O -3.2604741093 | ||
- | Ti | ||
- | O -1.0884608345 | ||
- | Ti 2.2684209803 | ||
- | O | ||
- | O | ||
- | O | ||
- | Ti | ||
- | O -1.0847762013 | ||
- | Ti | ||
- | O -3.3267270296 | ||
- | O -4.7312054524 | ||
- | O -3.2595288817 | ||
- | Ti | ||
- | O -1.0885182339 | ||
- | Ti 2.2687722606 | ||
- | O | ||
- | O | ||
- | O | ||
- | Ti 1.3702533850 | ||
- | O -2.6375196242 | ||
- | Ti | ||
- | O -0.2706997157 | ||
- | O | ||
- | O -4.7789243271 | ||
- | Ti 3.6276350884 | ||
- | O | ||
- | Ti 0.8648978359 | ||
- | O | ||
- | O | ||
- | O | ||
- | Ti 1.3675607179 | ||
- | O -2.6361368408 | ||
- | Ti | ||
- | O -0.2527486810 | ||
- | O | ||
- | O -4.7792586102 | ||
- | Ti 3.6247553952 | ||
- | O | ||
- | Ti 0.8602204280 | ||
- | O | ||
- | O | ||
- | O | ||
- | Ti 1.3817457800 | ||
- | O -2.6363646230 | ||
- | Ti | ||
- | O -0.2374835922 | ||
- | O | ||
- | O -4.7794862202 | ||
- | Ti 3.6243254290 | ||
- | O | ||
- | Ti 0.8600377417 | ||
- | O | ||
- | O | ||
- | O | ||
H -1.3211320733 | H -1.3211320733 | ||
C -2.2774669737 | C -2.2774669737 | ||
Line 502: | Line 502: | ||
O -2.9500441444 | O -2.9500441444 | ||
H -0.3897742635 | H -0.3897742635 | ||
- | |||
</ | </ | ||
Line 508: | Line 507: | ||
108 | 108 | ||
- | Ti -0.0196732895 | + | Ti |
- | O | + | O |
- | | + | Ti |
- | O -1.7917634261 | + | O -1.7917634261 |
- | O -3.2061730694 | + | O -3.2061730694 |
- | O -1.7223354624 | + | O -1.7223354624 |
- | | + | Ti |
- | O | + | O |
- | | + | Ti 3.7576915752 |
- | O | + | O |
- | O -4.6411313870 | + | O -4.6411313870 |
- | O -5.3047652050 | + | O -5.3047652050 |
- | | + | Ti |
- | O | + | O |
- | | + | Ti |
- | O -1.7918422000 | + | O -1.7918422000 |
- | O -3.2061826485 | + | O -3.2061826485 |
- | O -1.7223161680 | + | O -1.7223161680 |
- | | + | Ti |
- | O | + | O |
- | | + | Ti 3.7576114879 |
- | O | + | O |
- | O -4.6411391763 | + | O -4.6411391763 |
- | O -5.3047626840 | + | O -5.3047626840 |
- | | + | Ti |
- | O | + | O |
- | | + | Ti |
- | O -1.7918406363 | + | O -1.7918406363 |
- | O -3.2061760961 | + | O -3.2061760961 |
- | O -1.7223390903 | + | O -1.7223390903 |
- | | + | Ti |
- | O | + | O |
- | | + | Ti 3.7576703685 |
- | O | + | O |
- | O -4.6411291967 | + | O -4.6411291967 |
- | O -5.3047626859 | + | O -5.3047626859 |
- | | + | Ti |
- | O -1.0530794682 | + | O -1.0530794682 |
- | | + | Ti |
- | O -3.3233955054 | + | O -3.3233955054 |
- | O -4.7234020378 | + | O -4.7234020378 |
- | O -3.2337827875 | + | O -3.2337827875 |
- | | + | Ti |
- | O -1.1292018546 | + | O -1.1292018546 |
- | | + | Ti 2.2748016978 |
- | O | + | O |
- | O | + | O |
- | O | + | O |
- | | + | Ti |
- | O -1.0531792321 | + | O -1.0531792321 |
- | | + | Ti |
- | O -3.3234176494 | + | O -3.3234176494 |
- | O -4.7234014156 | + | O -4.7234014156 |
- | O -3.2338808261 | + | O -3.2338808261 |
- | | + | Ti |
- | O -1.1292133652 | + | O -1.1292133652 |
- | | + | Ti 2.2753347025 |
- | O | + | O |
- | O | + | O |
- | O | + | O |
- | | + | Ti |
- | O -1.0531788180 | + | O -1.0531788180 |
- | | + | Ti |
- | O -3.3234140545 | + | O -3.3234140545 |
- | O -4.7234083483 | + | O -4.7234083483 |
- | O -3.2338028141 | + | O -3.2338028141 |
- | | + | Ti |
- | O -1.1292026624 | + | O -1.1292026624 |
- | | + | Ti 2.2752985947 |
- | O | + | O |
- | O | + | O |
- | O | + | O |
- | | + | Ti 1.4062179326 |
- | O -2.6647908793 | + | O -2.6647908793 |
- | | + | Ti |
- | O -0.1912654580 | + | O -0.1912654580 |
- | O | + | O |
- | O -4.8135555127 | + | O -4.8135555127 |
- | | + | Ti 3.5973231742 |
- | O | + | O |
- | | + | Ti 0.8351562937 |
- | O | + | O |
- | O | + | O |
- | O | + | O |
- | | + | Ti 1.4062978231 |
- | O -2.6648159269 | + | O -2.6648159269 |
- | | + | Ti |
- | O -0.1912655926 | + | O -0.1912655926 |
- | O | + | O |
- | O -4.8135568089 | + | O -4.8135568089 |
- | | + | Ti 3.5973007930 |
- | O | + | O |
- | | + | Ti 0.8351415277 |
- | O | + | O |
- | O | + | O |
- | O | + | O |
- | | + | Ti 1.4062636238 |
- | O -2.6648052713 | + | O -2.6648052713 |
- | | + | Ti |
- | O -0.1912672794 | + | O -0.1912672794 |
- | O | + | O |
- | O -4.8135603835 | + | O -4.8135603835 |
- | | + | Ti 3.5972989622 |
- | O | + | O |
- | | + | Ti 0.8351502243 |
- | O | + | O |
- | O | + | O |
- | O | + | O |
</ | </ |
exercises/2014_ethz_mmm/dye_tio.1396609712.txt.gz · Last modified: 2020/08/21 10:14 (external edit)