Dear All,
I am wondering how i should do the following in VASP.
I have 100 atoms, and wish to plot Density of states.
Well, i can do this in P4vasp.
But, i wish to get only the DOS of certain atoms, for example say atom no 5, 8, 38, 98, 99 among the 100 atoms considered.
I am wondering how i could do this in VASP.
Your suggestions are welcome and i thank you all in advance.
K
Atom Specific Denisty of States
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kmkumar
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Atom Specific Denisty of States
Last edited by kmkumar on Mon Apr 18, 2011 8:36 pm, edited 1 time in total.
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admin
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Atom Specific Denisty of States
please set LORBIT = 10 (or 11)
you will find the local partial denisties of states of each atom in DOSCAR (blocks of NEDOS + 1 lines for each atom, in the same sequence as the atoms are defined in POSCAR. You just have to pick out the respective blocks of data from DOSCAR.
you will find the local partial denisties of states of each atom in DOSCAR (blocks of NEDOS + 1 lines for each atom, in the same sequence as the atoms are defined in POSCAR. You just have to pick out the respective blocks of data from DOSCAR.
Last edited by admin on Wed May 11, 2011 5:14 pm, edited 1 time in total.