exercises:2018_ethz_mmm:adsorption_2018
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exercises:2018_ethz_mmm:adsorption_2018 [2018/04/13 08:20] – dpasserone | exercises:2018_ethz_mmm:adsorption_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Adsorption of acetylene on an intermetallic surface ====== | ====== Adsorption of acetylene on an intermetallic surface ====== | ||
- | <!-- | + | |
+ | <note important> | ||
In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. | In this exercise you will compute the adsorption energy of acetylene on a intermetallic catalyst. | ||
- | This process is important during the production of polyethylene, | + | This process is important during the production of polyethylene, |
<note tip> | <note tip> | ||
Line 34: | Line 36: | ||
<note tip> | <note tip> | ||
- | The calculations involving the slab should be run on at least 16 cores with '' | + | The calculations involving the slab should be run with a reduced model with the serial cp2k '' |
- | </ | + | |
To process the cube files we are going to use the [[tools: | To process the cube files we are going to use the [[tools: | ||
< | < | ||
- | you@eulerX | + | (aiida) max@qmobile:~/exercise_6$ ./ |
- | you@eulerX | + | (aiida) max@qmobile:~/exercise_6$ ./ |
</ | </ | ||
Line 46: | Line 47: | ||
The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool: | The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool: | ||
< | < | ||
- | you@eulerX | + | (aiida) max@qmobile:~/exercise_6$ ./ |
</ | </ | ||
- | You can visualize the resulting file '' | + | You can visualize the resulting file '' |
- | What you get should look similar to this: | + | < |
{{ dye_tio_bonding_density.png? | {{ dye_tio_bonding_density.png? | ||
+ | |||
+ | --> | ||
===== 3. Task: Bonding energies | ===== 3. Task: Bonding energies | ||
Compute the binding energy: | Compute the binding energy: | ||
Line 79: | Line 81: | ||
<note warning> | <note warning> | ||
- | The provided files are all in the directory | + | The provided files are all in the directory |
</ | </ | ||
- | <code - S_M.inp> | + | <code - S_M.ene.inp> |
& | & | ||
METHOD Quickstep | METHOD Quickstep | ||
Line 116: | Line 119: | ||
&END | &END | ||
- | & | ||
- | &EACH | ||
- | GEO_OPT 2 | ||
- | &END | ||
- | ADD_LAST NUMERIC | ||
- | FILENAME RESTART | ||
- | &END | ||
- | & | ||
- | &END | ||
&END | &END | ||
&END SCF | &END SCF | ||
Line 131: | Line 125: | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
&END XC | &END XC | ||
+ | & | ||
+ | | ||
+ | | ||
+ | &END | ||
&END DFT | &END DFT | ||
&SUBSYS | &SUBSYS | ||
&CELL | &CELL | ||
- | A [angstrom] | + | A [angstrom] |
- | B [angstrom] 0 12.1985 0 | + | B [angstrom] 0 6.09925 |
- | C [angstrom] 0.000000 | + | C [angstrom] 0.000000 |
+ | | ||
&END CELL | &END CELL | ||
& | & | ||
Line 164: | Line 163: | ||
PROJECT S_M | PROJECT S_M | ||
RUN_TYPE ENERGY | RUN_TYPE ENERGY | ||
- | &END GLOBAL | + | |
- | </ | + | |
- | --> | + | |
- | <!-- | + | |
- | <code - POTENTIALS> | + | |
- | ################################################################################ | + | |
- | # | + | |
- | # Potential data base file for CP2K (Quickstep) | + | |
- | # | + | |
- | ################################################################################ | + | |
- | # ----------------------------------------------------- | + | |
- | # | + | |
- | # Literature: - S. Goedecker, M. Teter, and J. Hutter, | + | |
- | # Phys. Rev. B 54, 1703 (1996) | + | |
- | # - C. Hartwigsen, S. Goedecker, and J. Hutter, | + | |
- | # Phys. Rev. B 58, 3641 (1998) | + | |
- | # - M. Krack, | + | |
- | # | + | |
- | # | + | |
- | # Potential for the PBE functional | + | |
- | # | + | |
- | ################################################################################ | + | |
- | # | + | |
- | H GTH-PBE-q1 | + | |
- | 1 | + | |
- | | + | |
- | 0 | + | |
- | # | + | |
- | C GTH-PBE-q4 | + | |
- | 2 2 | + | |
- | | + | |
- | 2 | + | |
- | | + | |
- | | + | |
- | # | + | |
- | O GTH-PBE-q6 | + | |
- | 2 4 | + | |
- | | + | |
- | 2 | + | |
- | | + | |
- | | + | |
- | # | + | |
- | Ti GTH-PBE-q12 | + | |
- | 4 6 2 | + | |
- | | + | |
- | 3 | + | |
- | | + | |
- | | + | |
- | | + | |
- | -10.49616087 | + | |
- | | + | |
- | + | ||
- | </ | + | |
- | + | ||
- | <code - BASIS_SETS> | + | |
- | ######################################################################### | + | |
- | # | + | |
- | # This is a library of molecularly optimised basis functions as described in the paper: | + | |
- | # | + | |
- | # Gaussian basis sets for accurate calculations on molecular systems | + | |
- | # in gas and condensed phases | + | |
- | # | + | |
- | # Joost VandeVondele and Juerg Hutter | + | |
- | # J. Chem. Phys. 127, 114105 (2007) | + | |
- | # | + | |
- | # URL: http:// | + | |
- | # DOI: 10.1063/ | + | |
- | # | + | |
- | ########################################### | + | |
- | | + | |
- | 1 | + | |
- | 2 0 1 7 2 1 | + | |
- | | + | |
- | 3.700758562763 | + | |
- | 1.446884268432 | + | |
- | 0.716814589696 | + | |
- | 0.247918564176 | + | |
- | 0.066918004004 | + | |
- | 0.021708243634 -0.001125195500 -0.059693171300 | + | |
- | | + | |
- | 1 | + | |
- | 2 0 2 7 2 2 1 | + | |
- | 6.132624767898 -0.105576563700 | + | |
- | 2.625196064782 -0.174866621100 | + | |
- | 1.045456957247 | + | |
- | 0.478316330874 | + | |
- | 0.178617414302 | + | |
- | 0.075144725465 | + | |
- | 0.030286753006 | + | |
- | | + | |
- | 1 | + | |
- | 2 0 2 7 2 2 1 | + | |
- | | + | |
- | 5.108150287385 -0.129597923300 | + | |
- | 2.048398039874 | + | |
- | 0.832381575582 | + | |
- | 0.352316246455 | + | |
- | 0.142977330880 | + | |
- | | + | |
- | Ti DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12 | + | |
- | 1 | + | |
- | 2 0 3 6 3 2 2 1 | + | |
- | 7.884569925997 | + | |
- | 3.894698463070 | + | |
- | 1.513588828959 -0.664995883766 -0.256641947580 | + | |
- | 0.596768079836 -0.726044574739 -0.451591547817 | + | |
- | 0.222222125842 -0.029011079755 | + | |
- | 0.077078461321 | + | |
- | + | ||
- | </ | + | |
- | + | ||
- | <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 | + | |
- | + | ||
- | Ti 0.0150786099 | + | |
- | O | + | |
- | Ti | + | |
- | O -1.7759961007 | + | |
- | O -3.3291162152 | + | |
- | O -1.7197127142 | + | |
- | Ti | + | |
- | O | + | |
- | Ti 3.7996574045 | + | |
- | O | + | |
- | O -4.6900333011 | + | |
- | O -5.3925681292 | + | |
- | Ti | + | |
- | O | + | |
- | Ti | + | |
- | O -1.7912822225 | + | |
- | O -3.1963784791 | + | |
- | O -1.7705984874 | + | |
- | Ti | + | |
- | O | + | |
- | Ti 3.7513121067 | + | |
- | O | + | |
- | O -4.6560725160 | + | |
- | O -5.3204369054 | + | |
- | Ti | + | |
- | O | + | |
- | Ti | + | |
- | O -1.7905256319 | + | |
- | O -3.1948630000 | + | |
- | O -1.7343662633 | + | |
- | Ti | + | |
- | O | + | |
- | Ti 3.7864567490 | + | |
- | O | + | |
- | O -4.6840457398 | + | |
- | O -5.3729095331 | + | |
- | Ti | + | |
- | O -1.0951317039 | + | |
- | Ti | + | |
- | O -3.3736661811 | + | |
- | O -4.7193863680 | + | |
- | O -3.2632860440 | + | |
- | Ti | + | |
- | O -1.1320787396 | + | |
- | Ti 2.3133857413 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti | + | |
- | O -1.0940683369 | + | |
- | Ti | + | |
- | O -3.3422315516 | + | |
- | O -4.7315665522 | + | |
- | O -3.2580399316 | + | |
- | Ti | + | |
- | O -1.1340144859 | + | |
- | Ti 2.2670101177 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti | + | |
- | O -1.0907299886 | + | |
- | Ti | + | |
- | O -3.3397902383 | + | |
- | O -4.7304156316 | + | |
- | O -3.2645051173 | + | |
- | Ti | + | |
- | O -1.1314283131 | + | |
- | Ti 2.3185671036 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.4537853090 | + | |
- | O -2.6845024000 | + | |
- | Ti | + | |
- | O -0.2511143909 | + | |
- | O | + | |
- | O -4.8038476957 | + | |
- | Ti 3.5953547314 | + | |
- | O | + | |
- | Ti 0.8351449362 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.3904951140 | + | |
- | O -2.6814201117 | + | |
- | Ti | + | |
- | O -0.2074321278 | + | |
- | O | + | |
- | O -4.7961377238 | + | |
- | Ti 3.5917963887 | + | |
- | O | + | |
- | Ti 0.8312484616 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.3984968329 | + | |
- | O -2.6815455972 | + | |
- | Ti | + | |
- | O -0.2044150611 | + | |
- | O | + | |
- | O -4.8039829955 | + | |
- | Ti 3.5899147654 | + | |
- | O | + | |
- | Ti 0.8344557677 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | H -1.3211320733 | + | |
- | C -2.2774669737 | + | |
- | H -2.9713818519 | + | |
- | H -2.1415146457 | + | |
- | C -2.8081585120 | + | |
- | O -3.0662415287 | + | |
- | O -2.9500441444 | + | |
- | H -0.3897742635 | + | |
- | </ | + | |
- | + | ||
- | <code - relaxed_slab.xyz> | + | |
- | 108 | + | |
- | + | ||
- | Ti | + | |
- | O | + | |
- | Ti | + | |
- | O -1.7917634261 | + | |
- | O -3.2061730694 | + | |
- | O -1.7223354624 | + | |
- | Ti | + | |
- | O | + | |
- | Ti 3.7576915752 | + | |
- | O | + | |
- | O -4.6411313870 | + | |
- | O -5.3047652050 | + | |
- | Ti | + | |
- | O | + | |
- | Ti | + | |
- | O -1.7918422000 | + | |
- | O -3.2061826485 | + | |
- | O -1.7223161680 | + | |
- | Ti | + | |
- | O | + | |
- | Ti 3.7576114879 | + | |
- | O | + | |
- | O -4.6411391763 | + | |
- | O -5.3047626840 | + | |
- | Ti | + | |
- | O | + | |
- | Ti | + | |
- | O -1.7918406363 | + | |
- | O -3.2061760961 | + | |
- | O -1.7223390903 | + | |
- | Ti | + | |
- | O | + | |
- | Ti 3.7576703685 | + | |
- | O | + | |
- | O -4.6411291967 | + | |
- | O -5.3047626859 | + | |
- | Ti | + | |
- | O -1.0530794682 | + | |
- | Ti | + | |
- | O -3.3233955054 | + | |
- | O -4.7234020378 | + | |
- | O -3.2337827875 | + | |
- | Ti | + | |
- | O -1.1292018546 | + | |
- | Ti 2.2748016978 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti | + | |
- | O -1.0531792321 | + | |
- | Ti | + | |
- | O -3.3234176494 | + | |
- | O -4.7234014156 | + | |
- | O -3.2338808261 | + | |
- | Ti | + | |
- | O -1.1292133652 | + | |
- | Ti 2.2753347025 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti | + | |
- | O -1.0531788180 | + | |
- | Ti | + | |
- | O -3.3234140545 | + | |
- | O -4.7234083483 | + | |
- | O -3.2338028141 | + | |
- | Ti | + | |
- | O -1.1292026624 | + | |
- | Ti 2.2752985947 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.4062179326 | + | |
- | O -2.6647908793 | + | |
- | Ti | + | |
- | O -0.1912654580 | + | |
- | O | + | |
- | O -4.8135555127 | + | |
- | Ti 3.5973231742 | + | |
- | O | + | |
- | Ti 0.8351562937 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.4062978231 | + | |
- | O -2.6648159269 | + | |
- | Ti | + | |
- | O -0.1912655926 | + | |
- | O | + | |
- | O -4.8135568089 | + | |
- | Ti 3.5973007930 | + | |
- | O | + | |
- | Ti 0.8351415277 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.4062636238 | + | |
- | O -2.6648052713 | + | |
- | Ti | + | |
- | O -0.1912672794 | + | |
- | O | + | |
- | O -4.8135603835 | + | |
- | Ti 3.5972989622 | + | |
- | O | + | |
- | Ti 0.8351502243 | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | </ | + | |
- | + | ||
- | --> | + | |
- | <!-- | + | |
- | The reaction is the following: | + | |
- | {{ : | + | |
- | and this is the pictorial view in the gas phase: | + | |
- | {{ : | + | |
- | + | ||
- | In the supplementary material of the paper, which can be found [[http:// | + | |
- | + | ||
- | + | ||
- | We will compare our results with the published ones. | + | |
- | + | ||
- | The input file structure is shown below: | + | |
- | + | ||
- | <code cp2k> | + | |
- | & | + | |
- | + | ||
- | | + | |
- | & | + | |
- | BASIS_SET_FILE_NAME ./ | + | |
- | & | + | |
- | | + | |
- | | + | |
- | &END POISSON | + | |
- | & | + | |
- | | + | |
- | &END QS | + | |
- | + | ||
- | # | + | |
- | # Include the exchange and correlation information | + | |
- | # | + | |
- | @INCLUDE ' | + | |
- | + | ||
- | & | + | |
- | + | ||
- | + | ||
- | & | + | |
- | & | + | |
- | | + | |
- | ABC 10 10 10 ! Lengths of the cell vectors A, B, and C | + | |
- | &END CELL | + | |
- | & | + | |
- | H | + | |
- | O | + | |
- | H | + | |
- | &END COORD | + | |
- | & | + | |
- | & | + | |
- | &END | + | |
- | &END TOPOLOGY | + | |
- | + | ||
- | + | ||
- | &KIND O ! potential and basis for O | + | |
- | | + | |
- | | + | |
- | & | + | |
- | | + | |
- | | + | |
- | & | + | |
- | &END KIND | + | |
- | &KIND H ! potential and basis for H | + | |
- | | + | |
- | | + | |
- | & | + | |
- | 1 0 0 | + | |
- | 0.20000000 | + | |
- | & | + | |
- | &END KIND | + | |
- | &KIND C ! potential and basis for C | + | |
- | | + | |
- | | + | |
- | & | + | |
- | 4 2 0 | + | |
- | 0.34883045 | + | |
- | & | + | |
- | &END KIND | + | |
- | & | + | |
- | &END FORCE_EVAL | + | |
- | + | ||
- | & | + | |
- | | + | |
- | | + | |
- | | + | |
&END GLOBAL | &END GLOBAL | ||
- | | ||
- | </ | ||
- | |||
- | The exercise is executed on the virtual machine cluster. After creating a directory as usual, you can download the file from here: | ||
- | [[https:// | ||
- | |||
- | Copy the file to the created directory in the '' | ||
- | < | ||
- | tar xvf exercise_5.tar | ||
- | </ | ||
- | <note tip> | ||
- | In the directory you will find the following files: | ||
- | * '' | ||
- | * '' | ||
- | * '' | ||
- | * '' | ||
- | * '' | ||
- | </ | ||
- | |||
- | First you have to modify the input files in order to prescribe a certain basis set. You have, from the simplest to the most advanced: | ||
- | |||
- | - 3-21G* | ||
- | - 6-31G* | ||
- | - 6-31Gxx | ||
- | - 6-31++Gxx | ||
- | - 6-311Gxx | ||
- | - 6-311++Gxx | ||
- | |||
- | For example, | ||
- | < | ||
- | m_replace _MYBASIS_ ' | ||
- | </ | ||
- | (note: **use the quote, because the star is a bash special character!!!**) | ||
- | The command to launch the job is | ||
- | <note important> | ||
- | In the '' | ||
- | <note important>> | ||
- | |||
- | This will list all the energies. Then you can redo the exercise with different basis set, reusing the command **m_replace**. | ||
- | |||
- | ^ Basis set ^ Energy H2O [$E_h$] ^ Energy Ethylene [$E_h$] ^ Energy Ethanol [$E_h$]^ Distance CC Ethanol [$Å$] ^ Reaction energy [$E_h$] ^ | ||
- | | BASIS 1(Name) | ||
- | | BASIS 2(Name)| .... | .... | .... | .... | .... | | ||
- | | BASIS 3(Name)| .... | .... | .... | .... | .... | | ||
- | | BASIS 4(Name)| .... | .... | .... | .... | .... | | ||
- | | BASIS 5(Name)| .... | .... | .... | .... | .... | | ||
- | | BASIS 6(Name)| .... | .... | .... | .... | .... | | ||
- | |||
- | |||
- | <note important> | ||
- | |||
- | <note warning> | ||
- | Assignments: | ||
- | - Compute the reaction energy for the dehydration reaction of ethanol | ||
- | - Prepare a table with rows and columns: on the rows the basis set, on the columns different quantities (see above). | ||
- | - Compare the results with the published ones (note the conversion factors. You can use the tool at [[http:// | ||
- | - Comment on the dependence on the basis set | ||
- | - Is this information enough to determine the rates of reaction? Why? | ||
- | </ | ||
- | |||
- | |||
- | === BONUS TRACK === | ||
- | |||
- | <note tip>We may be interested in the visualisation of the electronic density. Copy the '' | ||
- | |||
- | Add the following sections: | ||
- | **under &DFT** | ||
- | <code cp2k> | ||
- | & | ||
- | & | ||
- | &END | ||
- | & | ||
- | & | ||
- | SCF_GUESS RESTART | ||
- | & | ||
- | </ | ||
- | This tells to read the old wavefunction and to print the cubefile of the density. | ||
- | |||
- | At the end of the input file: | ||
- | <code cp2k> | ||
- | & | ||
- | | ||
&END | &END | ||
- | </ | ||
- | Then, change '' | + | </ |
- | --> | + | < |
exercises/2018_ethz_mmm/adsorption_2018.1523607655.txt.gz · Last modified: 2020/08/21 10:15 (external edit)