User Tools

Site Tools


mdet

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
mdet [2016/04/13 16:00]
vlada
mdet [2016/04/13 17:29] (current)
Line 27: Line 27:
 </​code>​ </​code>​
  
-For the simulation the input.mdet file is necessary to place into working directory as well. The first option means if the analytical or numerical nonadiabatic term will be calculated. The analytical one is the most memory consuming and for system above 200 atoms needs about 90 Gb. The second option allows to automatically create electron hole pair. In this case the user should offer the file with wavefunction of the electrone and hole. The third option Allow to perform do the scf in ground state or in excite state. In the systems where excited state is degenerated and the system would not converge. In this case it is convenient to do ground state scf, although the forces will be calculated from excited state. The last choice is the number of the orbitals which should be evolved in time and its occupations. ​+For the simulation the input.mdet file is necessary to place into working directory as well. The first option means if the analytical or numerical nonadiabatic term will be calculated. The analytical one is the most memory consuming and for system above 200 Si atoms needs about 90 Gb, depending on basis. The second option allows to automatically create electron hole pair. In this case the user should offer the file with wavefunction of the electrone and hole. The third option Allow to perform do the scf in ground state or in excite state. In the systems where excited state is degenerated and the system would not converge. In this case it is convenient to do ground state scf, although the forces will be calculated from excited state. The last choice is the number of the orbitals which should be evolved in time and its occupations. ​
  
 Here is an example of mdet.input: Here is an example of mdet.input:
Line 50: Line 50:
 </​code>​ </​code>​
  
 +{{:​MDET-structure.png}}
 +
 +{{:​MDET-chart.png}}
  
  
  
mdet.1460556036.txt.gz ยท Last modified: 2016/04/13 16:00 (external edit)