Dear Dr. Giannozzi,
Thank you for replying. However, it seems to return exactly the same error
message. Would you mind letting me know if there could be some other
possible problems?
Regards,
Yifan
On Wed, Dec 1, 2021 at 5:23 AM Paolo Giannozzi
wrote:
> ("config.guess", not "config.sub")
>
> O
Hi I had recompiled QE 6.7 and 6.8 with cygwin under Windows ...
If I run the result on a test data i get for both the message below
short after startup ...
Any suggestion what to do ?
Related question - does anybody have pre-compiled Windows binary of QE,
preferably with SCAN functional suppo
("config.guess", not "config.sub")
On Wed, Dec 1, 2021 at 2:14 PM Paolo Giannozzi
wrote:
> Replace the "config.sub" in devxlib with a newer one, or with the one in
> the install/ subdirectory of QE
>
> Paolo
>
> On Tue, Nov 30, 2021 at 11:29 PM Yifan Zhou via users <
> users@lists.quantum-espres
Replace the "config.sub" in devxlib with a newer one, or with the one in
the install/ subdirectory of QE
Paolo
On Tue, Nov 30, 2021 at 11:29 PM Yifan Zhou via users <
users@lists.quantum-espresso.org> wrote:
> Dear all,
>
> I was trying to install QE6.8 to my Mac computer, with M1 processors. It
Dear Bhamu,
you better use two different kinds for the Fe in octahedral sites: one for
2+ the other for 3+. they are likely to have different U's as well.
Matteo
Il giorno mer 1 dic 2021 alle ore 11:34 Dr. K. C. Bhamu
ha scritto:
> Dear Dr. Matteo,
>
> Thank you very much for the quick respon
Thanks dear Dr. Timrov,
I will run a new job with tight convergence criteria in QE input file.
Here are my output files:
https://we.tl/t-wzfGtXEWiu
Regards
Bhamu
On Wed, Dec 1, 2021 at 3:29 PM Iurii TIMROV via users <
users@lists.quantum-espresso.org> wrote:
> Dear Bhamu,
>
>
> > conv_thr = 1.
Dear Dr. Matteo,
Thank you very much for the quick response.
Yes, I am doing vc-relax in between each step. Doing vc-relax without
adopting geometry information from the previous run. I am only supplying
the HP file containing U+V obtained from the previous run for the vc-relax
for the next step
Dear Bhamu,
> conv_thr = 1.00d-06
In addition to Matteo's comments I would suggest to converge better the ground
state. Indeed, something strange is happening at the 4th iteration - a detailed
inspection of the output files is needed, but please check what Matteo wrote.
HTH
Iuri
the fourth iteration does not look too good to me as the U for Fe2 is
suddenly going from 4.31 to 0.7.
Fe3O4 is a difficult system of its own. are you sure that all the Fe1 are
of the same kind (3+)? The system is for sure
a mixed valence one but I don't remember how this matches its magnetic
struc
Sir
I Dhilshada V N, frequently use quantum espresso for my research work. I
want to construct an input file of the attached file. I want to do scf
calculation, optimization and band structure calculation of this system.
Please let me know.
with best regards
Dhilshada V N
gc4n3-li-1-1-alongx-o
Sir
I Dhilshada V N, frequently use quantum espresso for my research work. I
want to construct input files of the attached files. I want to do scf
calculation, optimization and band structure calculation of these four
systems. Please let me know.
with best regards
Dhilshada V N
gc4n3-li-1-1-a
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