Dear Prof. Blaha
I apologize. Let me make my previous Email a little more complete. As
you mentioned in your Email, for SnS the sources of differences
between the results of ELF using WIEN2k code and VASP code is due to
the difference between all-electron and pseudopotentials calculations
in these two codes. However, I am still not sure that the differences
between my results for the ELF of SnSe and Jiawang and Olivier's paper
are normal or not. I would be glad if you let me know your opinion
about this subject.
Sincerely yours
Reyhaneh Ebrahimi
On Thu, Nov 3, 2022 at 1:13 PM Peter Blaha <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
Good to hear that this has been resolved.
PS: I just did a SnSe calc. and compared with the VASP paper.
Similarly,
very good agreement in the interstitial, while inside the atomic
cores
there is the expected difference between all-electron and
pseudopotentials.
Am 03.11.2022 um 21:06 schrieb Kateryna Foyevtsova:
> Dear Prof. Blaha,
>
> I think I know what's going on with ELF. Wien2k gets it
correctly, but
> Quantum Espresso has a bug which shows up in nspin=1
calculations. In
> the attached figure I compare the wien2k result with two QE
> calculations: (1) one with nspin=1 switch and (2) one with nspin=2
> switch. In both cases I am looking at the same non-magnetic
solution
> that has the same energy in the two QE calculations.
>
> Now you see that the difference between QE nspin=1 and nspin=2 is
> dramatic whereas there should be none.
>
> The wien2k result looks very similar to the QE nspin=2 result
in the
> interstitial region at 0.5,0.5,0.0, marked with a big purple "X".
There
> are differences close to atomic nuclei but this is expected given
that
> we are comparing an all-electron and a pseudo-potenial code.
>
> Thank you very much for helping me resolve this issue.
>
> Best,
> Kateryna
>
> On 2022-11-02 12:21, Peter Blaha wrote:
>> [CAUTION: Non-UBC Email]
>>
>> My result looks like the attached picture. I do get 0.8 in the
core
>> region of Ni, but not larger than that. It is probably similar
than
>> yours.
>> I have no idea why it is different from QE, except maybe that
these
>> are pseudopotential calc.
>>
>> As I said before, you should compare other compounds, and also
compare
>> with literature ELF calculations.
>>
>>
>>
>> Am 01.11.2022 um 21:16 schrieb Kateryna Foyevtsova:
>>> Dear Prof. Blaha,
>>>
>>> thank you for looking into this issue. I've tried the modified
>>> create_rho.f and calculated the ELF of NdNiO2 again using
create_elf.
>>> I am getting a better agreement with QE, but it is not perfect
as you
>>> noted it too. My calculation was well converged and I used the
same
>>> k-grid and RKmax=7. The bandstructures from QE and wien2k agree
very
>>> well.
>>>
>>> I attach my comparison as a png file. I wonder whether you have
any
>>> idea about the possible reasons for the differences in ELF that
the
>>> two codes give? For example, at 0.5,0.5,0 the wien2k value is
~0.22
>>> and the QE value is ~0.43.
>>>
>>> Thank you,
>>> Kateryna
>>>
>>> On 2022-10-28 04:43, Peter Blaha wrote:
>>>> [CAUTION: Non-UBC Email]
>>>>
>>>> Dear Kateryna ,
>>>>
>>>> In fact, I found a big difference between create_elf and
>>>> x lapw0 (with VX_ELF); x lapw5 -exchange
>>>>
>>>> I traced it back to normalization errors in tau_w and tau_tf,
which
>>>> missed a factor of 2.
>>>>
>>>> The attached create_rho.f fixes the problem. It should be
copied
>>>> into SRC_trig; make
>>>>
>>>> Then you can use create_elf again.
>>>>
>>>> PS: I would always compare the ELF created with both methods as
>>>> indicated above. Depending on the numerics, one or the other
method
>>>> may give smoother plots, but in any case, they should be very
similar.
>>>>
>>>> PPS: The agreement to QE-ELF seems reasonable (but not
perfect), but
>>>> I've not converged my calculations.
>>>>
>>>> Thanks for the report
>>>> Peter Blaha
>>>>
>>>>
>>>>> I attach a pdf showing the differences. Also attached are my
wien2k
>>>>> >struct file and quantum espresso input file.
>>>>
>>>>> Both calculations were done without spin polarization and
using PBE.
>>>>
>>>>> To me, the differences are big enough to question whether
it is
>>>>> >meaningful to use ELF at all if it depends on all-electron vs
>>>>> >pseudopotential so strongly. Unless I am missing something or
>>>>> doing >something wrong.
>>>>
>>>>> Thank you,
>>>>> Kateryna
>>>>
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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at>
WIEN2k: http://www.wien2k.at <http://www.wien2k.at>
WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at>
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