Dear Dr. Li,
I am not sure what are the current and future plans for metaGGA
implementation of the quantum espresso package. However, as have others,
our group has shown https://doi.org/10.1103/PhysRevB.105.125144 that the
SCAN exchange-correlation functional has serious numerical issues.
I have been using ph.x very happily for a variety of rhombohedral crystals
with R3c symmetry In only one case, one q point (q=[0.25 0.25 0.25] in
crystal coordinates) ends with an error" Error in routine
set_irr_sym_new (722): wrong representation. "The error occurs
when I use
of Physics web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
-- Forwarded message -
From: Holzwarth, Natalie
Dear Quantum Espresso Forum,
I have been using ph.x from QE 7.1 for quite a few low-symmetry materials
but for several simple fcc crystals, the program
fails to diagonalize the first non-gamma point phonon matrix (see 7.1G.out)
file. However I ran the same program with QE 6.3
which diagonalizes
>From the ATOMPAW side,I will be very happy to adjust the output for
Quantum Espresso as necessary to accommodate any new UPF formatting.
Thanks, Natalie
N. A. W. Holzwarth email:
nata...@wfu.edu
Department of Physics
; it to the documentation. Does anybody know about the units for velocities?
> Should be Ry a.u., can anybody confirm?
>
> Paolo
>
> On Thu, May 21, 2020 at 3:29 AM Holzwarth, Natalie
> wrote:
>
>> Dear quantum espresso community,
>>We would like to monitor
Dear quantum espresso community,
We would like to monitor the ion velocities during an MD run of
pw.x and cannot find appropriate key words for that in the documentation.
Would we need to modify the code in order to output the velocities at each
time step or is there another way?
We are slowly updating our ATOMPAW webpage http://pwpaw.wfu.edu to include
LDA and PBESOL PAW datasets that are more reliable when used with Quantum
Espresso.I just added Ca and could add more as needed. Of course,
although similar datasets have been used in the past, the new ones
> Department of Physics web:
>> > http://www.wfu.edu/~natalie
>> > Wake Forest University phone:
>> > 1-336-758-5510
>> > Winston-Salem, NC 27109 USA office: Rm. 300 Olin
>&
...@wfu.edu
Department of Physics web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
On Wed, Apr 10, 2019 at 6:29 PM Holzwarth
Dear Quantum Espresso developers,
Hopefully this might be something that is easy to track down but I
cannot figure it out. We noticed that we cannot set the initial
temperature in our md simulations in QE 6.4.1 (or 6.4) in the same way
that works fine in QE 6.3. For example, in a
I have looked into the SCAN functional for an isolated atom, also finding
that Vxc increases to unphysically large values as the density decreases
exponentially. We were able to demonstrate for ourselves that the SCAN
functional itself is responsible for this behavior due to the appearance of
I have chimed into the Quantum Espresso listserve a few times noting a
similar problem characterized by an intermittent segmentation fault while
running pw.x and ph.x. On our system which runs the Red Hat operating
system (RHEL6u9) and intel 2018 compilers we see the segmentation fault
when
, Aug 7, 2018 at 12:00 PM, Pietro Delugas wrote:
> hello
>
> what is the output of
>
> addr2line -p -e ph.x 004BE229
> and what version of ph are you using ?
>
>
> On 07/08/2018 17:06, Holzwarth, Natalie wrote:
>
> This segmentation fault issue has also app
This segmentation fault issue has also appeared for us in another QE code.
Perhaps it is a totally unrelated problem which we find related to the
openmpi package compiled with intel-3.1.1-2018 and intel-3.1.0-2018. In
our case, compiling with openmpi package compiled with intel-2.1.0-2018
In general the sum of the PDOS does not equal the total DOS.In general
the DOS is approximates
DOS(E)= \sum_nk \delta(E-E_{nk})while PDOS^a= \sum_nk
\delta(E-E_{nk}) f^a_{nk}, where f_^a_{nk} denotes a weighting factor.
In general these weight factors do not sum to one.They come
try www.xcrysden.org
N. A. W. Holzwarth email:
nata...@wfu.edu
Department of Physics web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA
ctly! I'll definitely
> make this correction...
> I am still interested in obtaining the wavefunctions however. How do I
> go about getting the "correct" wavefunctions for the PAW method?
>
> Thank you again,
> Hank Seeley
>
>
> On 2016/04/16 07:21, Holzwarth, Natalie wrot
lity and to advise the
> sender immediately of any error in transmission."
>
> > On Sep 27, 2015, at 11:55 PM, Holzwarth, Natalie <nata...@wfu.edu>
> wrote:
> >
> > In testing the new 5.2.1 version of the program, I noticed that one
> change from 5.1 was in t
In testing the new 5.2.1 version of the program, I noticed that one change
from 5.1 was in the partial density of states output from partialdos.f90
for the title line.
For example, in version 5.1, the title line for the pdos output used
WRITE(4,'(" pdos(E) ",$)')
while in version 5.2.1 the
Dear Joshua,
If you send me the full input file I will be glad to test the PAW
datasets constructed with ATOMPAW code.THe functions on our webpage
http://pwpaw.wfu.edu are mostly focused on accuracy in comparison with the
all-electron results and may not rapidly converge with ecut.
ctively and Q_aa is the integral of the augmentation charge and
> the integrals are limited to the core region inside a radius R.
> something like that...
>
> stefano
>
>
> Quoting "Holzwarth, Natalie" :
>
> > Dear Lorenzo,
> >
> > Thanks
t University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab
On Mon, May 13, 2013 at 5:14 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:
> On 05/08/2013 06:43 PM, Holzwarth, Natalie wrote:
>
&g
(I tried to send this email a few days ago but since it did not appear in
the forum, I assume it got lost. Apologies in advance if this is an
annoying duplication.)
This is a very basic question about the partial density of states
calculation using the projwfc.f90 program within the PAW mode.
This is a very basic question which I am not too proud to ask (although
perhaps I should be).It has to do with how the projected density of
states is coded for the PAW case in projwfc.f90 pgm. From reading the
fortran code, I came up with the explanation attached to this email.
Since I am
Dear Dan,
I have seen this error in several cases particularly for transition metals
and
for basis and projector functions generated by our atompaw program. My
understanding
(based on a discussion with Stefano de Gironcoli) is that the program stops
when the
program detects a certain product of
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