Hello,
Before the bug fix, create_elf_lapw and create_rho.f were producing a
wrong ELF function in the non-spin-polarized case. However, with the bug
fix sent previously this is now in the spin-polarized case that ELF is
wrong. We will fix the problem for both cases and probably send the
corrections in the mailing list.
On 03.11.2022 21:53, Zhu, Jianxin via Wien wrote:
Dear Peter and Kateryna,
Thanks for sorting this out.
Peter, the fixed bug in create_rho.f is a separate issue, right?
Best,
Jianxin
On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha"
<wien-boun...@zeus.theochem.tuwien.ac.at on behalf of
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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