exercises:2017_ethz_mmm:qmmm
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exercises:2017_ethz_mmm:qmmm [2017/06/02 03:33] – dpasserone | exercises:2017_ethz_mmm:qmmm [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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<note important> | <note important> | ||
| | ||
- | * **qm_1l.inp** should have '' | + | * **qm_1l.inp** should have '' |
- | * **qm_2l.inp** should have '' | + | * **qm_2l.inp** should have '' |
- | * **qm.inp** should have '' | + | * **qm.inp** should have '' |
</ | </ | ||
+ | ===== 2. Task: Run the jobs ===== | ||
+ | <note important> | ||
+ | * Run the jobs by giving the command: '' | ||
+ | * You will also get cube files for hartree potential and electronic density. They can be examined with vmd. | ||
+ | * For each job, a '' | ||
+ | </ | ||
+ | |||
+ | ===== 3. Task: Checking the geometry | ||
+ | <note important> | ||
+ | By direct inspection of the last configuration in each file '' | ||
+ | </ | ||
+ | |||
+ | |||
+ | ===== 4. Task: Electronic properties | ||
+ | |||
+ | <note important> | ||
+ | Extract a smeared dos from the '' | ||
+ | <code bash> | ||
+ | > 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 '' | ||
+ | </ | ||
- | ===== Questions ===== | ||
| | ||
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#but should be treated as parameters in general | #but should be treated as parameters in general | ||
#fit to some physical property | #fit to some physical property | ||
- | & | + | |
- | RADIUS 1.52 | + | |
- | &END MM_KIND | + | |
& | & | ||
- | RADIUS 1.67 | ||
- | &END MM_KIND | ||
- | #define the model | ||
- | & | ||
- | MM_INDEX 25..32 41..48 | ||
- | &END QM_KIND | ||
- | & | ||
RADIUS 1.67 | RADIUS 1.67 | ||
&END MM_KIND | &END MM_KIND |
exercises/2017_ethz_mmm/qmmm.1496374387.txt.gz · Last modified: 2020/08/21 10:15 (external edit)