exercises:2017_ethz_mmm:qmmm
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exercises:2017_ethz_mmm:qmmm [2017/06/02 02:26] – dpasserone | exercises:2017_ethz_mmm:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Validation of a KCl QMMM model ====== | ====== Validation of a KCl QMMM model ====== | ||
- | ==(exercise by Matthew Watkins, University college, London) == | + | === (exercise by Matthew Watkins, University college, London) |
- | In this exercise you will compute | + | In this exercise you will validate |
- | This process | + | 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> | ||
+ | | ||
+ | * **qm_1l.inp** should have '' | ||
+ | * **qm_2l.inp** should have '' | ||
+ | * **qm.inp** should have '' | ||
+ | </ | ||
- | ===== 2. Task: Bond induced density differences | + | ===== 2. Task: Run the jobs |
- | Compute | + | <note important> |
- | For this you will have to run three separate energy calculations, | + | * Run the jobs by giving |
- | | + | |
- | | + | |
- | - lone slab (file '' | + | </ |
- | In order to output | + | ===== 3. Task: Checking |
- | < | + | < |
- | &DFT | + | By direct inspection of the last configuration in each file '' |
- | & | + | |
- | & | + | |
- | &END E_DENSITY_CUBE | + | |
- | &END | + | |
- | &END DFT | + | |
- | </ | + | |
- | + | ||
- | < | + | |
- | The calculations involving | + | |
</ | </ | ||
- | To process the cube files we are going to use the [[tools: | ||
- | < | ||
- | you@eulerX ~$ ./ | ||
- | you@eulerX ~$ ./ | ||
- | </ | ||
+ | ===== 4. Task: Electronic properties | ||
- | The generated cube file is not aligned with the simulation cell. Center | + | <note important> |
- | < | + | Extract a smeared dos from the '' |
- | you@eulerX ~$ ./ | + | < |
+ | > python get-smearing-pdos.py KCl_1-PDOS-QMMM-k1-1.pdos | ||
+ | > mv smeared.dat KCl_1.K.dat | ||
+ | > python get-smearing-pdos.py KCl_1-PDOS-QMMM-k2-1.pdos | ||
+ | > mv smeared.dat KCl_1.Cl.dat | ||
+ | > paste KCl_1.K.dat KCl_1.Cl.dat > KCl_1.KCl.dat # all in the same file. The columns are '' | ||
</ | </ | ||
+ | Plot the '' | ||
+ | <code bash> | ||
+ | > gnuplot | ||
+ | gnuplot> set xrange [-5:10] | ||
+ | gnuplot> plot ' | ||
+ | </ | ||
+ | * **Note the differences you observe** | ||
+ | * Find the value of the band gap in the '' | ||
+ | </ | ||
- | You can visualize the resulting file '' | ||
- | What you get should look similar to this: | ||
- | {{ dye_tio_bonding_density.png? | ||
- | ===== 3. Task: Bonding energies | + | |
- | Compute the binding energy: | + | |
- | \[ E_\text{binding}=\sum E_\text{products} - \sum E_\text{reactants} \] | + | ===== Required Files ===== |
+ | <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, | ||
- | For this you will need the energy values of three systems: | + | <note warning> |
- | - lone acetylene molecule (run geometry optimization, | + | The provided files are all in the directory |
- | - lone slab (you can use the already geometry optimized coordinates from '' | + | |
- | - combined system adsorbed (can be reused from previous task) | + | |
- | + | ||
- | <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 | + | |
</ | </ | ||
+ | <code cp2k input.inp> | ||
+ | @SET METHOD = QMMM # FIST all classical treatment # QS all quantum treatment | ||
- | ===== Questions ===== | + | &GLOBAL |
- | | + | |
- | | + | |
- | | + | |
- | | + | |
+ | &END GLOBAL | ||
- | ===== Required Files ===== | + | & |
- | <note tip> When you are dealing with big systems and multiple atomic species, the input can be simplified by splitting it into multiple files. We are going to use separate files for the coordinates, | + | |
+ | @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 be treated as parameters in general | ||
+ | #fit to some physical property | ||
- | <note warning> | + | & |
- | The provided files are all in the directory ''/ | + | |
- | </ | + | &END MM_KIND |
+ | # | ||
+ | & | ||
+ | MM_INDEX 25..32 41..48 | ||
+ | &END QM_KIND | ||
+ | & | ||
+ | MM_INDEX 17..24 33..40 | ||
+ | &END QM_KIND | ||
+ | & | ||
+ | &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 | ||
- | < | + | #should be able to use most motion sections |
- | & | + | #analytic stress tensor not available, I think |
- | | + | @include motion.inc |
+ | </code> | ||
+ | |||
+ | and includes as separate files, using the @include macro, for the QS, MM and motion sections | ||
+ | |||
+ | <code cp2k QS.inc> | ||
&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 131: | Line 177: | ||
&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