[Pw_forum] Fermi Energy and DOS
degironc
degironc at sissa.it
Wed Aug 9 16:59:43 CEST 2006
are you using the dos.f90 program in PP ?
Integration is made with a very poor algorithm ... I would not trust it
of deltaE is large .
Try to reduce deltaE and see if results improves
stefano
xshen wrote:
>Hi:
>
>I am doing calculation of DOS of a supercell system. I did the scf
>calculation first and then a nscf calculation for the DOS. The scf and
>nscf calculations give me similar value of Fermi energy. however when I
>checked the total DOS state, I found that the "Int dos" at the given
>Fermi energy is not equal to the total number of electrons in my system.
> Should I use the Fermi energy the program gives me, or pick the energy
>where the "Int dos" is equal to my # of electrons?
>
>The data is here .
>scf calculation gives : Fermi energy is -0.3788 ev
>nscf calculation gives : Fermi energy is -0.3892 ev
>
>My system has 234 electrons, however at E= -0.4, the INT dos is 225.2.
>If I want INT dos =234, the energy is between 2.500 and 2.600 ev.
>
>Part of the Dos file:
>
># E (eV) dos(E) Int dos(E)
> -0.500 0.8034E-83 0.2252E+03
> -0.400 0.2168E-78 0.2252E+03
> -0.300 0.3285E-41 0.2252E+03
> -0.200 0.9263E-16 0.2252E+03
> -0.100 0.4941E-02 0.2252E+03
> 0.000 0.2989E+01 0.2255E+03
> 0.100 0.1309E+01 0.2256E+03
> 0.200 0.5846E+00 0.2257E+03
> 0.300 0.9425E+00 0.2258E+03
> 0.400 0.9223E+00 0.2259E+03
> 0.500 0.5458E+00 0.2259E+03
> 0.600 0.1596E+00 0.2259E+03
> 0.700 0.4433E-01 0.2259E+03
> 0.800 0.2465E+00 0.2260E+03
> 0.900 0.1201E+01 0.2261E+03
> 1.000 0.2066E+01 0.2263E+03
> 1.100 0.9347E+00 0.2264E+03
> 1.200 0.1511E+00 0.2264E+03
> 1.300 0.8143E+01 0.2272E+03
> 1.400 0.4891E+01 0.2277E+03
> 1.500 0.4694E+01 0.2282E+03
> 1.600 0.4475E+01 0.2286E+03
> 1.700 0.2586E+01 0.2289E+03
> 1.800 0.1381E+01 0.2290E+03
> 1.900 0.2355E+01 0.2293E+03
> 2.000 0.3072E+01 0.2296E+03
> 2.100 0.3584E+01 0.2299E+03
> 2.200 0.4034E+01 0.2303E+03
> 2.300 0.4071E+01 0.2307E+03
> 2.400 0.1592E+02 0.2323E+03
> 2.500 0.1043E+02 0.2334E+03
> 2.600 0.9686E+01 0.2343E+03
> 2.700 0.7500E+01 0.2351E+03
> 2.800 0.4397E+01 0.2355E+03
>
>
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