chemical nature of LUMO states

S. Ling lsl.m... at gmail.com
Fri Dec 13 18:04:06 CET 2013


Hi

Thanks for looking at it. I have attached my input, output and the PDOS on 
Si and O atoms. The cube file is too big, so I didn't attach it.

Basically, you see a lot of "s" like states in the LUMO (MO index: 649) 
from the PDOS on oxygen atoms (see sio2-k1-1.pdos). This is rather in 
contradiction to our chemical intuition. Can you tell me what might be 
wrong in my calculation?

Many thanks!

# Projected DOS for atomic kind O at iteration step i = 0, E(Fermi) =     
0.049281 a.u.
#     MO Eigenvalue [a.u.]      Occupation                 s               
  p                 d
...
     647          0.049281        2.000000        0.00295969       
 0.97941111        0.00055537
     648          0.049281        2.000000        0.00295970       
 0.97941128        0.00055535
     649          0.314335        0.000000        0.57257395       
 0.03551145        0.05921143
     650          0.323720        0.000000        0.49030666       
 0.13180265        0.01833348
...



On Friday, December 13, 2013 3:13:24 PM UTC, Samuel Andermatt wrote:
>
> I do not know the answer to your problem, but it would probably be helpful 
> if you posted your input, output and cube file.
>
> On Monday, December 9, 2013 5:33:46 PM UTC+1, S. Ling wrote:
>>
>> Hi
>>
>> I am doing a single point energy calculation for a supercell of 
>> alpha-quartz (SiO2) containing a total of 243 atoms with PBE functional 
>> using the orbital transformation (OT) method. I also printed out cube file 
>> of the LUMO orbital and relevant PDOS file. From both the cube file of the 
>> LUMO orbital and the PDOS on all oxygen atoms, it looks like the oxygen "s" 
>> states contribute significantly the LUMO. From my chemical intuition, I 
>> would expect that the LUMO of SiO2 be dominated by silicon 3s and 3p 
>> states. Can you tell me if there is anything wrong in my calculation? Or I 
>> should rather interpret the LUMO (from the cube file and the PDOS) in a 
>> different way?
>>
>> Many thanks!
>>
>>
>>
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