Thank you Paolo, these suggestions are very useful.
I have revised the input file (I am intend to execute a GW calculation by
following wannier90 guide example 23, herein, setting diagonalization = 'cg'
and the selection of pseudopotential are following here), while I still have
some
Dear Iurii
The "TDDFT-solid state affair" seems to periodically resurface from
deep waters... Most of it started (at least for me) from a 2008 paper
by Izmaylov (J. Chem. Phys. 2008, 129, 034101) in which some
assumptions on the usage of range-separated functionals such as HSE
were made
Problem solved, my build (Intel Parallel Studio 2020, xconfigure build
script, latest ELPA) was the “culprit”. I switched to GCC 8.3 (also with
ELPA and xconfigure, linked with the same Intel MPI and MKL 2020) and now
it doesn’t crash anymore. Has anyone else experienced issues with Intel
2020?
... after changing max_i, i_min and i_max to the correct numbers, and
using a simpler grid, I'm still getting the same error:
forrtl: severe (154): array index out of bounds
ggwin%prefix='s'
ggwin%n=97,
ggwin%grid_freq=5
ggwin%n_fit=120,
ggwin%max_i=648,
ggwin%i_min=270
ggwin%i_max=648
Dear Oleksandr, Dear Iurii,
Thank you very much, I understand that this code should rather stay
disabled. @Iurii: the motivation (or rather - hope) is that TDDFT (or
perhaps even epsilon.x) will give us the correct trend, whilst being
much cheaper than GW/BSE (which we are trying as well).
Best,
Hello,
I'm trying to run GWL on a ~200-atom system (an insulator), starting
from a pw.x calculation with PBESOL and norm-conserving
pseudopotentials from pseudo dojo. Unfortunately, gww.x crashed
immediately after printing this to stdout (432nd band is the highest
occupied):
Products in
Dear Michal,
The k-points algorithm of turbo_lanczos.x as it is does not give the
correct results if there is more than one single k-point. However you
can look up the Lanczos implementation in the thermo_pw module, which
works fine with k-points as far as I remember (of course bare in mind
Hello,
I'm trying to compute the spectrum of a crystalline insulator using
turbo_lanczos. I got the following error:
Error in routine lr_readin (1):
k-point algorithm is not tested yet
I guess I could just comment line 477 out in TDDFPT/src/lr_readin.f90
to disable this error:
Hi Pietro,
If I understand your argument correctly, then the same can be said of the 2
electrons of s-Pb localized just above 0eV. These 2 electrons are mainly
centered on Pb, hybridized with other orbitals and move with Pb (in addition to
10 d-electrons). So the dynamical charge for Pb is ~
Dear Respected Colleagues,
My SOC calculations keep failing when I include the noncolin=true and
lspinorb=true to include the full relativistic mode in the calculation using
the full relativistic pseudopotentials.
It gives the error as
Error in routine angle_rot (1):
Problem with the matrix.
On Wed, Apr 15, 2020 at 11:18 AM wrote:
celldm(4) = 120.000
celldm(5) = 90.000
celldm(6) = 90.000
>
these must be the cosines, not the angles. Luckily they are ignored for
ibrav=4of angles, not the
> diagonalization = 'cg'
>
don't use this option unless you have a
On 15/04/2020 11:18, zhangk...@mail.sysu.edu.cn wrote:
Dear experts,
I am currently doing an scf calculation and have encountered several
blocks here. Here is the input script:
Try the QE input generator,
https://www.materialscloud.org/work/tools/qeinputgenerator
choose the option
Dear experts,
I am currently doing an scf calculation and have encountered several blocks
here. Here is the input script:
ibrav = 4
celldm(1) = 15.227846653
celldm(2) = 1
celldm(3) = 0.4640435926996375
celldm(4) = 120.000
celldm(5) =
There is no list of tetrahedra in the new xml file because that list can be
easily reconstructed if needed.
Paolo
On Wed, Apr 15, 2020 at 9:42 AM Ryky Nelson wrote:
> Hi all,
>
> I've been using QE.6.3 for quite awhile now, but I just noticed that I
> can't find the list of the tetrahedrons in
Hi all,
I've been using QE.6.3 for quite awhile now, but I just noticed that I
can't find the list of the tetrahedrons in data-file-schema.xml. I can get
the list through QE.5 in data-file.xml. Is this list moved to some other
file in QE 6.3 or we need an additional keyword to instruct pw.x to
Hello
from the pdos 2 electrons have /moved /from Pb 6p to fill the S 3p
band, as expected.
The 3p band is hybridized with 6s and 6p orbitals of Pb and vice versa.
So the S 3p is still made by orbitals centered on S ions but is spread
to neighboring Pb ions. If a S ion is displaced it goes
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