Dear Yun,
Thank you. I will try with this.
On Tue, Mar 16, 2021 at 10:11 AM Yun Wang wrote:
> Dear Pausali,
>
> It seems that you are study the layer structured TMD crystal, not the
> monolayer.
> How about changing cell_dofree from '2Dxy' to 'all' or 'ibrave'?
>
> Cheers,
> Yun
>
> *Dr Yun
Dear Pausali,
It seems that you are study the layer structured TMD crystal, not the monolayer.
How about changing cell_dofree from '2Dxy' to 'all' or 'ibrave'?
Cheers,
Yun
Dr Yun Wang | Senior Lecturer PhD
Deputy Head of Discipline, Chemical Science
Centre for Catalysis and Clean Energy |
Dear Users,
Even after increasing the eectron_maxstep to 1000, the system didn't
converge. Please help me in this matter
On Sun, Mar 14, 2021 at 10:15 AM Pausali Nandi
wrote:
> Dear Soumyadeep,
> Thank you for your kind response. I will try to run the calculations with
> the changes as
(resent because something went wrong with the header line)
Hi users,
I am experiencing a problem with pp.x. I want to calculate the LDOS for a
16 Fe atom supercell using a 560 value energy grid and the 3D grid given by
the DFT calculation (100x100x100 grid points). I have performed the DFT
Hi users,
I am experiencing a problem with pp.x. I want to calculate the LDOS for a
16 Fe atom supercell using a 560 value energy grid and the 3D grid given by
the DFT calculation (100x100x100 grid points). I have performed the DFT
calculation by first doing a SCF calculation (8x8x8 k-points) and
Hello Paolo,
its version 6.4. The newer versions I have not compiled yet, but once I do
that I will let you know asap.
Towards the first question I asked:
1. Usually I start out with NEB with "no-CI". Then after this calculation
converges, I restart my calculation with the same input script and
Hi:
Yes, this is related with the fact that you are probably creating your
input file for pw.x inside a shell script (using "EOF") where you also
call to the program. In my case it would stop like waiting for input
without doing anything.
To solve it, you only have to create your input file
Ah, it's visible in the picture: 6.4. What happens with newer versions?
Paolo
On Mon, Mar 15, 2021 at 4:29 PM Paolo Giannozzi
wrote:
> QE version?
>
> P.
>
> On Sun, Mar 14, 2021 at 8:48 PM Oskar Cheong
> wrote:
>
>> Hello QE Team,
>> thank you for this nice forum here. I have an issue when
QE version?
P.
On Sun, Mar 14, 2021 at 8:48 PM Oskar Cheong wrote:
> Hello QE Team,
> thank you for this nice forum here. I have an issue when restarting with
> CI-NEB.
> 1. Usually I start out with NEB with "no-CI". Then after this calculation
> converges, I restart my calculation with the
Something similar was reported some time ago. I don't remember exactly what
and when and what was the problem and what was the solution, but I am quite
sure it wasn't a problem of QE. Please verify that your data file
contains the correct syntax and the correct number of k-points. Also please
Dear experts
I am calculating the phonon dispersion curves from the couple of months, i
always got negative acoustical phonon frequency even though the compound is
thermodynamically stable. What can be the reason for this negative phonon
frequencies.
On Sun 14 Mar, 2021, 4:30 PM ,
wrote:
>
Dear Chandan,
your problem is likely due to the massive over-subscription of your
resources, as shown by the following line
On 3/15/21 12:55 PM, Chandan Kumar Choudhury wrote:
Parallel version (MPI & OpenMP), running on 2304 processor cores
I would start with pure MPI parallelism
Hello QE users:
I get the following errors with running pw.x on a 96 GM RAM AMD EPYC machine
free(): invalid next size (fast)
Is this because of RAM or incorrect compilation of QE? Any suggestions would be
very helpful.
Thank you!
Snippet of output file:
Program PWSCF v.6.7MaX starts
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