Thank you Prof. Blaha,
Your explanation makes sense. Of course an alternative method to calculate
formation and cohesive energies would be to combine experimental data with
DFT energies, such as the method described in Phys. Rev. B 85, 115104
(2012). This way one would avoid calculations of metal
I would answer it differently:
No, it does not really make sense to use LDA+U for an atom; but there
are not many other chances to calculate formation or cohesive energies.
For such quantities one MUST do all calculations with exactly the same
calculational parameters and of course also with
Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
atom?
On Thu, May 12, 2016 at 11:47 AM, Laurence Marks
wrote:
> To obtain reasonable results you have to be fully consistent with
> everything, e.g. RMT, RKMAX, U's etc.
>
> On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak wrote
Yes
On Fri, May 13, 2016 at 12:42 PM, Zsolt Rak wrote:
> Does it make sense to perform LDA+U/GGA+U calculation on free, isolated
> atom?
>
> On Thu, May 12, 2016 at 11:47 AM, Laurence Marks > wrote:
>
>> To obtain reasonable results you have to be fully consistent with
>> everything, e.g. RMT,
To obtain reasonable results you have to be fully consistent with
everything, e.g. RMT, RKMAX, U's etc.
On Thu, May 12, 2016 at 10:37 AM, Zsolt Rak wrote:
>
> Dear users,
>
> I am calculating the cohesive energy of a series of transition metal (TM)
> oxides and I have the following questions:
Dear users,
I am calculating the cohesive energy of a series of transition metal (TM)
oxides and I have the following questions: because the energy of the TMO is
calculated within the LDA+U framework should I use the same LDA+U for the
free atoms? Does it make sense to subtract LDA+U/GGA+U ener
Orthorhombic means that the lattice constants a, b and c are not
equal. P means primitive, which is one of the lattice types
(see Table 4.4 in users's guide). The unit cell for Na has
orthorhombic symmetry and is of lattice type P.
The wave function of the electronic state with the lowest total
e
Thank you dear Tran.
It was completely helpful.But what is the role of symmetry in calculating
cohesive energy as you said reduce cubic to orthorhombic for open shell
atoms.Also for Na which is open sell, you use P instead of orthorhombic.
___
Wien m
Hi,
Yes you can choose P instead of F. Beside this, it is important
to reduce the symmetry (e.g., from cubic to orthorhombic) for
atoms with an open shell (most free atoms are magnetic) in order to reach
the proper electronic ground state. I attached the struct file (P) that I
used for a free Na
Dear users.
I am trying to calculate cohesive energy. As it is mentioned in FAQ, we must
create FCC supercell and also use identical RKmax and RMT. Now i have two
question?
1- Can i choose Cubic (P) supercell instead of FCC. In other words, is there
any reason for that choosing?
2- what is th
Dear Sir i didn't get the method how to calculate the atomic density
with LAPW please give me some detail I am very new in this field. I
tried it from last month.
thanks
--
Mayank kumar gupta
> I am new user . I am trying to find the energy of Zr(hcp) metal when
> lattice parameter are too long more than 10A but for such big lattice
> constant scf cycle is not running and showed an error message in
> lapw0. Is it installation problem while it is running for real lattice
> parameter.
Hi
I am new user . I am trying to find the energy of Zr(hcp) metal when
lattice parameter are too long more than 10A but for such big lattice
constant scf cycle is not running and showed an error message in
lapw0. Is it installation problem while it is running for real lattice
parameter.
--
may
Sir
I run scf cycle for calculation of cohesive energy.
When i run scf cycle for single atom and make the structure file according
to your's the the energy are not converging. I full-fill all the conditions
you give and do all the changes but energy are not convergrnt.
So give me any suggestion sir
Dear Steffaan,
The link has explained calculating cohesive energy for non-closed shell,
what about closed-shell?
___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-- next part --
> The link has explained calculating cohesive energy for non-closed shell,
> what about closed-shell?
Same procedure, just a bit easier: you can use non-magnetic
calculation (run_lapw) for the free atom instead of magnetic ones
(runsp_lapw).
Stefaan
Disclaimer: http://www.kuleuven.be/cwis
> I wish to calculate cohesive energy of CsCl using FP-LAPW. Can you
> please guide me about the file which consist it.
>
See http://www.wien2k.at/reg_user/faq/cohesive.html
Stefaan
Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
?
Dear All,
Wishing you a very happy new year.
I wish to calculate cohesive energy of CsCl using FP-LAPW. Can you please guide
me about the file which consist it.
With kind regards
V. Sharma
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tu
18 matches
Mail list logo
