> Could it mean that SG15 pseudopotentials are not suitable for the DFT+U
> calculations?
Some pseudopotentials do not contain the information about atomic wavefunctions
(and hence you get this error). If I am not wrong, this is the case for SG15
(for some old version).
Greetings,
Iurii
below are the results for molecule + 9 surface atoms:
freq ( 1 - 1) = -2653.0 [cm-1] --> A I+R
freq ( 2 - 2) = -2647.8 [cm-1] --> A I+R
freq ( 3 - 3) = -2324.1 [cm-1] --> A I+R
freq ( 4 - 4) =
Dear Omer,
1, Freqs. can be ordered. Atoms can be ordered.
It is intriguing how you want to compare them.
But seriously, you have N atoms and 3N normal modes
or phonons (some are not real modes, though). How
do you want to order them "the same way"?
2, What is more important, you have
Dear Sergey,
try to give a look inside your SG15 pseudopotential for Mn. For some reason
the code does not find the d states it is expecting to use for the +U
correction. If you do a calculation with dft_plus_u = .false. can you
compute the projected density of states? Do you get anything on the
Dear Zeeshan,
Which error do you get?
Kind regards
--
Lorenzo Paulatto
On Thu, 29 Oct 2020, 21:11 Zeeshan Ahmad, wrote:
> Hi,
>
> I got a segmentation fault when I tried to parallelize over k-points using
> localization_thr > 0 when they are specified in crystal. Works fine with
> automatic.
Dear Iurii, dear Giuseppe,
thank you for the interesting discussion. My "knowledge" comes from
papers using empirical U values. I see that my question is still
related to an ongoing debate. However, your arguments and references
helped my for my discussion. Thanks a lot,
best regards,
Dear Yuriii:
Treating U as a response property may not be sufficient. Response
properties are not bound neither from above nor from below, and a
particular (valid!) value of U may still correspond to unphysical values of
energy due to the approximate nature of DFT+U. The situation is somewhat
Dear Ilya,
Thanks for your comment!
> But in general, the study of this interesting question seems to be a real
> scientific challenge.
Yes, indeed
Greetings,
Iurii
--
Dr. Iurii TIMROV
Postdoctoral Researcher
STI - IMX - THEOS and NCCR - MARVEL
Swiss Federal Institute of Technology
Be careful if you plan to use the Mn SG15 pseudopotential with
wavefunctions included that you can find on the internet, that it is not
identical to the official one and actually has a ghost state.
--
Lorenzo Paulatto
On Fri, 30 Oct 2020, 10:08 Timrov Iurii, wrote:
> > Could it mean that SG15
Thanks, Lorenzo. What I did: I took input parameters for Mn from pseudo-dojo library (which are the same as in SG15 Mn file), and used new version of ONCVSPS (4.0.1) to generate different XC flavors. 30.10.2020, 17:12, "Lorenzo Paulatto" :Be careful if you plan to use the Mn SG15 pseudopotential
Dear Dr. Tamas,Thanks for the clarification.I think the problem might be the K
ponits ( 1 1 1 ) i am using in my scf input file , i will increase it to ( 3 3
1 ) , then i will let you know the results.I’m really learning a lot form you,
Thanks a lot
Sent from Yahoo Mail for iPhone
On
Dear Yuvam,
> I wanted to know how do I know in what orbital how much U parameter I should
> provide.
You can compute U from first principles using the hp.x code which is a part of
Quantum ESPRESSO.
> In QE, there's only one option of Hubbard_U and not any orbital specific
> data. But in
Dear Sergey,
> Is this record "has_wfc = F" relevant?
Yes. This means that the pseudo does not contain atomic wavefunctions. I think
it is possible to regenerate those pseudos by including the atomic
wavefunctions.
But you can also look here:
Dear Sergey,
> I'm aware about SSSP library. There 2 reasons that I want to use
> norm-conserving pseudopotentials:
> 1) I'm studying a system under pressure, and I want to make sure that PAW
> results are consistent with NC (norm-conserving pseudopotentials) results.
Ok
> 2) Last time I
Hi Matteo and Iurii, Thanks. I'm not quite sure where to look at pseudopotential. I checked header: generated="Generated using ONCVPSP code by D. R. Hamann" author="Martin Schlipf and Francois Gygi" date="150105" comment="" element="Mn" pseudo_type="NC"
Wondering why one doesn't get a more clear, or less obscure, error message
... Paolo
On Fri, Oct 30, 2020 at 2:11 PM Timrov Iurii wrote:
> Dear Sergey,
>
>
> > I'm aware about SSSP library. There 2 reasons that I want to use
> norm-conserving pseudopotentials:
> > 1) I'm studying a system under
Thanks, Iurii I'm aware about SSSP library. There 2 reasons that I want to use norm-conserving pseudopotentials: 1) I'm studying a system under pressure, and I want to make sure that PAW results are consistent with NC (norm-conserving pseudopotentials) results. 2) Last time I checked, there is no
Dear all,
I feel my question is connected to Yuvam's but also
I know that it is slightly off-topic -if so then I'm sorry for that.
Given a reaction including a metal atom M, I could derive U
for it in the reactant R and another U in the product P.
I'm concerned about the changing chemical
What I did: I took input parameters for Mn from pseudo-dojo library
(which are the same as in SG15 Mn file), and used new version of ONCVSPS
(4.0.1) to generate different XC flavors.
30.10.2020, 17:12, "Lorenzo Paulatto" :
This should work (and versione 4.x of ONCV should have some ghost
Hi Lorenzo,
The traceback points to error in the following lines of code. I’m using the 6.6
version:
Pairs(full): 64 Pairs(included): 32 Pairs(%):
50.00
#0 0x7f7e1e1775cf in ???
#0 0x7ef9143ec5cf in ???
#0 0x7f1004e455cf in ???
#0 0x7f53ff1115cf in
Dear Expert,
I am performing spin polarised calculations for one system having 24 atoms
with 3 types. Two of them are spin polarised and one is not.
During the projected dos calculations I got different dos for each atom,
what I am expecting for the same type of atoms i should get the same dos
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