exercises:2017_ethz_mmm:qmmm
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- | ====== Validation of a KCl QMMM model (exercise by Matthew Watkins, University college, London) | + | ====== Validation of a KCl QMMM model ====== |
- | In this exercise you will compute | + | === (exercise by Matthew Watkins, University college, London) === |
- | This process | + | In this exercise you will validate |
+ | The present exercise | ||
<note tip> | <note tip> | ||
- | * In the first part of the exercise you will consider | + | * You will optimize |
- | * In the second part, you will optimize | + | {{ : |
+ | | ||
+ | | ||
+ | * In particular | ||
</ | </ | ||
- | {{ : | ||
- | ===== 1. Task: Familiarize yourself | + | ===== 1. Task: Prepare the input files |
- | The coordinates | + | The file input.inp contains the partition |
- | + | <note important> | |
- | ===== 2. Task: Bond induced density differences ===== | + | * Make three copies of **input.inp** and call them **qm_1l.inp**, **qm_2l.inp** and **qm.inp**. |
- | Compute the density difference induced by the adsorption bonding. | + | * **qm_1l.inp** should have '' |
- | For this you will have to run three separate energy calculations, using the *.ene.inp files. | + | * **qm_2l.inp** should have '' |
- | - combined system | + | * **qm.inp** should have '' |
- | - lone acetylene (file '' | + | |
- | - lone slab (file '' | + | |
- | + | ||
- | In order to output | + | |
- | < | + | |
- | &DFT | + | |
- | & | + | |
- | & | + | |
- | &END E_DENSITY_CUBE | + | |
- | &END | + | |
- | &END DFT | + | |
- | </ | + | |
- | + | ||
- | <note tip> | + | |
- | The calculations involving the slab should be run on at least 16 cores with '' | + | |
</ | </ | ||
- | To process the cube files we are going to use the [[tools: | ||
- | < | ||
- | you@eulerX ~$ ./ | ||
- | you@eulerX ~$ ./ | ||
- | </ | ||
- | The generated cube file is not aligned with the simulation cell. Center the cube file with the cubecruncher.x tool: | ||
- | < | ||
- | you@eulerX ~$ ./ | ||
- | </ | ||
- | You can visualize the resulting file '' | + | ===== Questions ===== |
+ | | ||
- | What you get should look similar | + | ===== Required Files ===== |
- | {{ dye_tio_bonding_density.png?300 |}} | + | <note tip> When you are dealing with complex job structure, the input can be simplified by splitting it into multiple files. We are going to use separate files for the coordinates, |
- | ===== 3. Task: Bonding energies | + | <note warning> |
- | Compute | + | The provided files are all in the directory ''/ |
+ | </ | ||
- | \[ E_\text{binding}=\sum E_\text{products} - \sum E_\text{reactants} \] | + | <code cp2k input.inp> |
+ | @SET METHOD | ||
- | For this you will need the energy values of three systems: | + | &GLOBAL |
- | | + | |
- | | + | |
- | | + | PROJECT KCl |
+ | | ||
+ | &END GLOBAL | ||
- | <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. | + | |
- | </ | + | @include QS.inc |
+ | @include MM.inc | ||
+ | &QMMM | ||
+ | #this defines | ||
+ | &CELL | ||
+ | ABC 12.6 15.0 12.6 | ||
+ | PERIODIC XZ | ||
+ | &END CELL | ||
+ | ECOUPL GAUSS # use GEEP method | ||
+ | NOCOMPATIBILITY | ||
+ | USE_GEEP_LIB 6 # use GEEP method | ||
+ | & | ||
+ | #in this case QM box = MM box in XZ so turn | ||
+ | #off coupling/ | ||
+ | & | ||
+ | &END | ||
+ | &END PERIODIC | ||
+ | #these are just the ionic radii of K Cl | ||
+ | #but should | ||
+ | #fit to some physical property | ||
+ | & | ||
+ | RADIUS 1.52 | ||
+ | & | ||
+ | & | ||
+ | RADIUS 1.67 | ||
+ | &END MM_KIND | ||
+ | #define the model | ||
+ | & | ||
+ | MM_INDEX 25..32 41..48 | ||
+ | &END QM_KIND | ||
+ | & | ||
+ | RADIUS 1.67 | ||
+ | &END MM_KIND | ||
+ | #define the model | ||
+ | & | ||
+ | MM_INDEX 25..32 41..48 | ||
+ | &END QM_KIND | ||
+ | & | ||
+ | MM_INDEX 17..24 33..40 | ||
+ | &END QM_KIND | ||
+ | &END QMMM | ||
+ | &SUBSYS | ||
+ | #this defines the cell of the whole system | ||
+ | #must be orthorhombic, | ||
+ | &CELL | ||
+ | ABC 12.6 100.0 12.6 | ||
+ | &END CELL | ||
+ | & | ||
+ | COORD_FILE_NAME kcl.xyz | ||
+ | COORD_FILE_FORMAT XYZ | ||
+ | & | ||
+ | & | ||
+ | # | ||
+ | LIST 1..48 | ||
+ | & | ||
+ | &END | ||
+ | &END | ||
+ | &KIND K | ||
+ | ELEMENT K | ||
+ | BASIS_SET DZVP-MOLOPT-SR-GTH | ||
+ | POTENTIAL GTH-PBE-q9 | ||
+ | &END KIND | ||
+ | &KIND Cl | ||
+ | BASIS_SET DZVP-MOLOPT-GTH | ||
+ | POTENTIAL GTH-PBE-q7 | ||
+ | &END | ||
+ | &END SUBSYS | ||
+ | &END FORCE_EVAL | ||
- | ===== Questions ===== | + | #should be able to use most motion sections |
- | * Sketch briefly the geometry of the molecule **when adsorbed** and **in the gas phase**. | + | #analytic stress tensor not available, I think |
- | * Report the system energy for the bonded system, lone slab, and lone molecule. | + | @include motion.inc |
- | * Can you estimate the contribution due to the geometry relaxation? | + | </ |
- | * Briefly report the bond induced density difference on the system. | + | |
- | ===== Required Files ===== | + | and includes as separate files, using the @include macro, for the QS, MM and motion sections |
- | <note tip> When you are dealing with big systems | + | |
- | <note warning> | + | < |
- | The provided files are all in the directory ''/ | + | |
- | </ | + | |
- | + | ||
- | + | ||
- | < | + | |
- | & | + | |
- | METHOD Quickstep | + | |
&DFT | &DFT | ||
- | + | BASIS_SET_FILE_NAME BASIS_MOLOPT | |
- | | + | |
- | &END E_DENSITY_CUBE | + | &MGRID |
- | & | + | |
- | | + | |
- | | + | |
&QS | &QS | ||
- | EPS_DEFAULT 1.0E-10 | + | EPS_DEFAULT 1.0E-12 |
- | METHOD GPW | + | |
- | EXTRAPOLATION ASPC | + | |
- | EXTRAPOLATION_ORDER 3 | + | |
&END QS | &END QS | ||
- | &MGRID | ||
- | CUTOFF 400 | ||
- | NGRIDS 5 | ||
- | &END | ||
&SCF | &SCF | ||
- | MAX_SCF | + | |
+ | | ||
SCF_GUESS RESTART | SCF_GUESS RESTART | ||
- | EPS_SCF 1.0E-5 | ||
&OT | &OT | ||
- | PRECONDITIONER | + | |
- | | + | |
- | &END | + | |
+ | & | ||
& | & | ||
- | | + | EPS_SCF 1.0E-05 |
- | | + | & |
- | &END | + | |
- | & | + | |
- | & | + | |
- | &EACH | + | |
- | GEO_OPT 2 | + | |
- | &END | + | |
- | ADD_LAST NUMERIC | + | |
- | FILENAME RESTART | + | |
- | &END | + | |
- | & | + | |
- | &END | + | |
- | &END | + | |
&END SCF | &END SCF | ||
&XC | &XC | ||
Line 130: | Line 154: | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
&END XC | &END XC | ||
+ | |||
+ | & | ||
+ | NLUMO 10 | ||
+ | | ||
+ | & | ||
+ | & | ||
+ | | ||
+ | & | ||
+ | &END PRINT | ||
&END DFT | &END DFT | ||
- | &SUBSYS | ||
- | &CELL | ||
- | A [angstrom] 14.08557 0 0 | ||
- | B [angstrom] 0 12.1985 0 | ||
- | C [angstrom] 0.000000 | ||
- | &END CELL | ||
- | & | ||
- | | ||
- | | ||
- | &END | ||
- | &KIND Pd | ||
- | BASIS_SET DZVP-MOLOPT-SR-GTH-q18 | ||
- | POTENTIAL GTH-PBE-q18 | ||
- | &END KIND | ||
- | &KIND Ga | ||
- | BASIS_SET DZVP-MOLOPT-SR-GTH-q13 | ||
- | POTENTIAL GTH-PBE-q13 | ||
- | &END KIND | ||
- | &KIND C | ||
- | BASIS_SET TZV2P-MOLOPT-GTH | ||
- | POTENTIAL GTH-PBE-q4 | ||
- | &END KIND | ||
- | &KIND H | ||
- | BASIS_SET TZV2P-MOLOPT-GTH | ||
- | POTENTIAL GTH-PBE-q1 | ||
- | &END KIND | ||
- | &END SUBSYS | ||
- | &END FORCE_EVAL | ||
- | &GLOBAL | ||
- | PRINT_LEVEL LOW | ||
- | PROJECT S_M | ||
- | 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 | ||
- | | ||
- | |||
</ | </ | ||
- | < | + | < |
- | ######################################################################### | + | & |
- | # | + | & |
- | # This is a library of molecularly optimised basis functions as described in the paper: | + | & |
- | # | + | ATOM K |
- | # Gaussian basis sets for accurate calculations on molecular systems | + | CHARGE 1.0 |
- | # in gas and condensed phases | + | & |
- | # | + | & |
- | # Joost VandeVondele and Juerg Hutter | + | ATOM Cl |
- | # J. Chem. Phys. 127, 114105 (2007) | + | CHARGE |
- | # | + | |
- | # URL: http:// | + | |
- | # DOI: 10.1063/ | + | & |
- | # | + | atoms K Cl |
- | ########################################### | + | A [eV] 4117.9 |
- | | + | B [angstrom^-1] 3.2808 |
- | 1 | + | C [eV*angstrom^6] 0.0 |
- | 2 0 1 7 2 1 | + | RCUT [angstrom] 3.0 |
- | 11.478000339908 | + | & |
- | | + | & |
- | | + | atoms Cl Cl |
- | | + | A [eV] 1227.2 |
- | | + | B [angstrom^-1] 3.1114 |
- | | + | C [eV*angstrom^6] 124.0 |
- | | + | RCUT [angstrom] 3.0 |
- | | + | & |
- | 1 | + | & |
- | 2 0 2 7 2 2 1 | + | atoms K K |
- | | + | A [eV] 3796.9 |
- | 2.625196064782 -0.174866621100 | + | B [angstrom^-1] 3.84172 |
- | | + | C [eV*angstrom^6] 124.0 |
- | | + | RCUT [angstrom] 3.0 |
- | 0.178617414302 | + | & |
- | | + | |
- | 0.030286753006 | + | & |
- | O DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q6 | + | & |
- | 1 | + | & |
- | 2 0 2 7 2 2 1 | + | |
- | 12.015954705512 -0.060190841200 | + | |
- | | + | |
- | 2.048398039874 | + | |
- | 0.832381575582 | + | & |
- | | + | |
- | | + | |
- | 0.046760918300 -0.000255945800 | + | |
- | Ti DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q12 | + | |
- | 1 | + | |
- | 2 0 3 6 3 2 2 1 | + | |
- | 7.884569925997 | + | |
- | | + | |
- | | + | |
- | | + | |
- | | + | |
- | 0.077078461321 | + | |
</ | </ | ||
- | < | + | < |
- | 116 | + | &MOTION |
- | + | & | |
- | Ti | + | OPTIMIZER LBFGS |
- | O | + | & |
- | Ti | + | & |
- | O -1.7887110897 | + | & |
- | O -3.2081345298 | + | LIST 1..16 |
- | O -1.8010755493 | + | EXCLUDE_MM |
- | Ti -3.7269830403 | + | EXCLUDE_QM |
- | O 0.3830863054 | + | &END FIXED_ATOMS |
- | Ti 3.7557586944 | + | & |
- | O | + | &END MOTION |
- | 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 | + | |
</ | </ | ||
- | < | + | < |
- | 116 | + | 48 |
- | Ti 0.0150786099 | + | Cl 0.00000 |
- | O 0.4515580466 | + | Cl 3.15000 |
- | Ti | + | Cl 0.00000 |
- | O -1.7759961007 | + | Cl 3.15000 |
- | O -3.3291162152 | + | Cl 6.30000 |
- | O -1.7197127142 | + | Cl |
- | Ti | + | Cl 6.30000 |
- | O 0.3785074831 | + | Cl 9.45000 |
- | Ti 3.7996574045 | + | K |
- | O 3.3305054330 | + | K |
- | O -4.6900333011 | + | K |
- | O -5.3925681292 | + | K 0.00000 |
- | Ti -0.0283064667 | + | K 9.45000 |
- | O | + | K 6.30000 |
- | Ti | + | K 9.45000 |
- | O -1.7912822225 | + | K 6.30000 |
- | O -3.1963784791 | + | Cl 3.15000 |
- | O -1.7705984874 | + | Cl 0.00000 |
- | Ti -3.7092032911 | + | Cl 3.15000 |
- | O 0.3841910583 | + | Cl 0.00000 |
- | Ti 3.7513121067 | + | Cl |
- | O 3.3367138059 | + | Cl 6.30000 |
- | O -4.6560725160 | + | Cl 9.45000 |
- | O -5.3204369054 | + | Cl 6.30000 |
- | Ti -0.0266777619 | + | K |
- | O 0.4524897086 | + | K |
- | Ti | + | K 0.00000 |
- | O -1.7905256319 | + | K |
- | O -3.1948630000 | + | K 6.30000 |
- | O -1.7343662633 | + | K 9.45000 |
- | Ti | + | K 6.30000 |
- | O 0.3822543310 | + | K 9.45000 |
- | Ti 3.7864567490 | + | Cl 0.00000 |
- | O 3.3675002865 | + | Cl 3.15000 |
- | O -4.6840457398 | + | Cl 0.00000 |
- | O -5.3729095331 | + | Cl 3.15000 |
- | Ti | + | Cl |
- | O -1.0951317039 | + | Cl |
- | Ti | + | Cl 6.30000 |
- | O -3.3736661811 | + | Cl |
- | O -4.7193863680 | + | K |
- | O -3.2632860440 | + | K |
- | Ti | + | K 3.15000 |
- | O -1.1320787396 | + | K |
- | Ti 2.3133857413 | + | K 9.45000 |
- | O | + | K 6.30000 |
- | O 4.0385009963 | + | K 9.45000 |
- | O | + | K 6.30000 21.30000 9.45000 |
- | Ti -1.5256127358 | + | |
- | O -1.0940683369 | + | |
- | Ti -2.8425313294 | + | |
- | 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 4.0344536794 | + | |
- | O 3.3098310076 | + | |
- | Ti 1.4537853090 | + | |
- | O -2.6845024000 | + | |
- | Ti | + | |
- | O -0.2511143909 | + | |
- | O 3.9819696258 | + | |
- | O -4.8038476957 | + | |
- | Ti 3.5953547314 | + | |
- | O | + | |
- | Ti | + | |
- | O | + | |
- | O | + | |
- | O | + | |
- | Ti 1.3904951140 | + | |
- | O -2.6814201117 | + | |
- | Ti | + | |
- | O -0.2074321278 | + | |
- | O 3.9820256895 | + | |
- | 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 | + | |
- | O | + | |
- | Ti | + | |
- | O 0.3192643376 | + | |
- | 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 | ||
- | </ | ||
- | |||
- | --> |
exercises/2017_ethz_mmm/qmmm.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1