[Wien] unit of DOS
Dear Rocquefelte :
Thank you for your answer. Now I am clear about it.
Best,
Jinjun
In Wien2k you have two different files:
- case.dos1, case.dos2 ...
- case.dos1ev, case.dos2ev ...
In the first case (dosX), the total DOS is given in States/Ry/N,
where N
is the number of formula units in your structure file. In contrast,
the
partial DOS are given in States/Ry/atom. One way to evidence such
aspect
is to look at the case.qtl file.
You will see that the total DOS of a given atom is the sum of the
partial DOS of this atom (s, p, d, f orbitals) times the
multiplicity of
this atom in your structure file.
In the second case (dosXev), the total DOS is given in States/eV/N
...
Regards
Xavier
On 10/24/2011 02:31 PM, Jinjan Ren wrote:
Dear wien2k user:
I have done the DOS calculation of Li13Si4. The output
is:
EF and DOS at fermi level ***
0.14565 0.09 0.04 0.30
0.71
0.21 0.27 0.25
Gamma in mJ/(mol cell K**2). (Divide by number of formula units in
cell to
get
it per mole only)
Cv/T 0.02 0.01 0.05
0.12
0.04 0.05 0.04
What' s the units of these two difference DOS? In literature, the
unit of DOS
is states/eV/atom. what's the difference between units in output
of wien2k
and states/eV/atom. Thanks in advance for your kindly help!
Best,
Jinjun Ren
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[Wien] unit of DOS
Dear wien2k user: I have done the DOS calculation of Li13Si4. The output is: EF and DOS at fermi level *** 0.14565 0.09 0.04 0.30 0.71 0.21 0.27 0.25 Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to get it per mole only) Cv/T 0.02 0.01 0.05 0.12 0.04 0.05 0.04 What' s the units of these two difference DOS? In literature, the unit of DOS is states/eV/atom. what's the difference between units in output of wien2k and states/eV/atom. Thanks in advance for your kindly help! Best, Jinjun Ren
[Wien] unit of DOS
In Wien2k you have two different files: - case.dos1, case.dos2 ... - case.dos1ev, case.dos2ev ... In the first case (dosX), the total DOS is given in States/Ry/N, where N is the number of formula units in your structure file. In contrast, the partial DOS are given in States/Ry/atom. One way to evidence such aspect is to look at the case.qtl file. You will see that the total DOS of a given atom is the sum of the partial DOS of this atom (s, p, d, f orbitals) times the multiplicity of this atom in your structure file. In the second case (dosXev), the total DOS is given in States/eV/N ... Regards Xavier On 10/24/2011 02:31 PM, Jinjan Ren wrote: Dear wien2k user: I have done the DOS calculation of Li13Si4. The output is: EF and DOS at fermi level *** 0.14565 0.09 0.04 0.30 0.71 0.21 0.27 0.25 Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to get it per mole only) Cv/T 0.02 0.01 0.05 0.12 0.04 0.05 0.04 What' s the units of these two difference DOS? In literature, the unit of DOS is states/eV/atom. what's the difference between units in output of wien2k and states/eV/atom. Thanks in advance for your kindly help! Best, Jinjun Ren ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 4172 bytes Desc: S/MIME Cryptographic Signature URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111024/1abca380/attachment.p7s
