Do you have enough memory? Looks like a memory issue.
Best,
Hari Paudyal
On Mon, Sep 19, 2022 at 4:34 PM Simon Imanuel Rombauer <
simon.romba...@student.uni-augsburg.de> wrote:
> Hello Miles,
>
> I've followed the same tutorial to obtain the band structure and DOS for
> SrTiO3 using the HSE
Hi Albert,
Could you please post EPW-related issues in the EPW forum (
https://forum.epw-code.org/) so that the EPW experts can answer your issue?
Best,
Hari Paudyal
Binghamton University-SUNY
On Wed, Aug 3, 2022 at 9:25 AM Collins Nganou wrote:
> Dear QE community,
> I am struggling with the
Hi Soumendra,
Could you try using "search_sym = .false." in your phonon input file?
Best,
Hari Paudyal
Binghamton University-SUNY
On Wed, Aug 3, 2022 at 8:59 AM Soumendra Kumar Das via users <
users@lists.quantum-espresso.org> wrote:
> Dear QE users,
>
> I am getting an error in phonon
5 +0200
> From: Tarek Hammad
> To: Hari Paudyal via users
>
>
> Dear Hari
>
> Thanks a lot for your help.
>
> I attached the two plots of DOS. The dos_win.png was for wien2k while the
> second file was for QE.
>
> Kind regards
>
> Tarek Hammad.
> On ١٩
tant problem was the fermi energy value that makes this
> discrepancy between DOS plots in wien2k and quantum espresso!!!.
>
> Please, I need explanation for this discrepancy to remove my miss
> understanding.
>
> Kind regards
>
> Dr. Tarek Hammad.
> On ١/١١/٢٠٢١ ١٠:١٣ م, Hari
> Thomas Brumme
>
>
> P.S.: Signing your email with your affiliation is highly recommended.
>
>
> On 11/9/21 10:01 PM, Hari Paudyal via users wrote:
>
> Hi experts,
>
> Can anyone help me to identify pz, px, py characters in the spin-orbit
> coupling (SOC) band proje
Hi experts,
Can anyone help me to identify pz, px, py characters in the spin-orbit
coupling (SOC) band projection?
It is well explained without SOC, the order will be pz, px, py as follows
(in my calculation for Se atom)
..
state # 12: atom 2 (Se ), wfc 2 (l=1 m= 1)
state #
Dear Dr. Tarek Hammad,
Is "nbnd = 278" enough to describe the bands above the Fermi level? Also,
maybe, "emax=15" has constrained your calculation, not sure.
Best,
Hari Paudyal
On Mon, Nov 1, 2021 at 2:12 PM Tarek Hammad
wrote:
> Dear QE team and users
>
> I ran qe to get the DOS for spin
Hi ShaoFei Wang,
You can find EPW exports on https://forum.epw-code.org/ . Please try
posting there with your input and output (error) files.
Best,
Hari
On Fri, Aug 27, 2021 at 9:47 AM Paolo Giannozzi
wrote:
> On Fri, Aug 27, 2021 at 7:54 AM 王绍菲 wrote:
>
> I thought there must be some wrong
>> >> users mailing list users@lists.quantum-espresso.org
>> >> https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> >
>> >
>> > --
>> > *Large attachments send from ihep.ac.cn <http://ih
Hi ShaoFei Wang,
It looks like you do not have an interatomic force constant file (file name
should be ifc.q2r) saved in the 'save' directory where you have dyn and
dvscf files.
For the EPW related problems, I would recommend posting on
https://forum.epw-code.org/ and an expert will definitely
Hi Poonam,
Can you share the link of the paper you are referring to? Also please
include your band plot and the coordinates of the high symmetry points.
Best,
Hari Paudyal
SUNY Binghamton University
On Thu, May 20, 2021 at 8:05 AM Manoar Hossain
wrote:
> Hi Poonam,
>
> You can use XCrySDen to
Hi Poonam,
Answer is very simple, but I'm not sure how easy it is to do. Please do the
following if possible.
1. Find the coordinates of the high symmetry points (in the band structure
plot) from the paper which you want to reproduce.
2. Take these coordinates to your band.in file and re run to
Hi Paolo,
Thank you for your detailed explanation, I really appreciate it.
Sincerely,
Hari
On Wed, Feb 17, 2021 at 3:47 AM Paolo Giannozzi
wrote:
> On Wed, Feb 17, 2021 at 8:02 AM Hari Paudyal via users <
> users@lists.quantum-espresso.org> wrote:
>
>>
>> Could any
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