Hi,
What I could verify is that, in a simple test on rutile TiO2, I obtain
the same total energy (to within 10**(-7) Ry) with any of these lines in
the input file:
input_dft='sla+pw+tb09+tb09'
input_dft='pw+pbc+tb09+tb09'
input_dft="noc+nogc+tb09+tb09"
The first case is the one specified
Hi,
I just downloaded the qe-6.3 version just recently made availableand
tried to compile it. I found the following compilation fatal error:
fox_init_module.f90(22): error #6784: The number of actual arguments
cannot be greater than the number of dummy arguments. [SETUP_IO]
CALL
that come with
QE and that your compiler is pointing (with -I options) to them and
not to something else.
Paolo
On Tue, Jul 10, 2018 at 6:46 PM, José Carlos Conesa
mailto:jccon...@icp.csic.es>> wrote:
Hi,
I just downloaded the qe-6.3 version just recently made
availableand
Hi,
Based on this answer I tried to run pw.x (from qe-6.2.1) with these
lines in input:
...
ibrav=-13
space_group=12
A=14.3100,B=6.3383,C=10.1995,cosAC=-0.70644
I find the following error in stdout:
Hi,
I have downloaded qe 6.2, run ./configure and given the make all
command. Compilation starts and generates in the bin folder the iotk,
iotk_print_kinds.x and iotk.x executables, but then aborts with the
message that version.f90 cannot be found. Please help.
Thanks,
--
José C. Conesa
3 PM, José Carlos Conesa
<jccon...@icp.csic.es <mailto:jccon...@icp.csic.es>> wrote:
I have downloaded qe 6.2
unlikely: what is available is a pre-release, for testing
Compilation starts [...] then aborts with the
message that version.f90 cannot be found.
see here
Hi Paolo,
El 06/10/2017 a las 10:59, Paolo Giannozzi escribió:
$ grep finclude make.inc
IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude
-I../include/ -I/opt/intel/mkl/include
is $(TOPDIR)/FoX/finclude there, and does it contain compiled modules?
I see the cause of this
Hi,
I installed this recent version of QE and, after completing make all,
when I do make gipaw I find the following:
configure: error: Cannot compile against this version of Quantum-Espresso
What should be done?
Regards,
JC Conesa
El 24/10/2017 a las 16:46, Paolo Giannozzi escribió:
Hi all,
The information on QE 6.2 states that it can compute GW according to
SternheimerGW equation. But if I write, as suggested by the Makefile,
make SternheimerGW
the following message appears:
gzip: ../archive/v0.14_qe6.2.tar.gz: not in gzip format
and indeed I can see that the
Hi,
I'm not sure to understand your question, but if what you mean is that
the primitive cell of Ga2O3 has all angles different from 90º, this is
the normal situation for any monoclinic centered lattice. In fact there
is still symmetry there; you will see that two of the primitive unit
cell
Dear colleagues,
I am carrying out HSE calculations with a unit cell that has rather
noncubic shape. Following the advice of the manual I use therefore
exxdiv_treatment='vcut_ws'; but I have no idea on the value that I
should use for ecutvcut. Is there any guide? Should it depend on the
unit
ional; how to handle the
correlation part is not clear. Also, this functional was developed to
work with the Wien2k program, which is an all-electron code; it is not
clear if it can give good results when using pseudopotentials or PAW
functions.
Al the best,
José Carlos Conesa
El 25/01/2019 a
it was
quite stable but as slow as EXX, anyway...
HTH
Giuseppe
José Carlos Conesa ha scritto:
Hi,
Are there plans to implement in qe any meta-GGA (or at least
rvv10-scan) for the spin-polarized case?
José Carlos
El 26/04/2019 a las 22:12, Paolo Giannozzi escribió:
Correcting myself
Dear all,
I wish to try in qe the functional HLE17 which is included in libxc
(with the name MGGA_XC_HLE17); but I do not see any reference to it in
the Modules/funct.f90 file. Would this be possible?
Regards,
--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2,
Hi,
Most probably the proper way to do this change in Sn redox state is to
add or suppress some atom in the lattice, or change it for an ion having
naturally another valence; this is surely the way in which the mentioned
degradation proceeds. Note also that the location of the modified charge
Hi,
Sodium metal has an odd number of electrons per primitive unit cell
(which contains a single atom), and however is nonmagnetic. The same
applies to aluminum. This is the result of having a large overlap
between orbitals, making the (in principle) spin up and spin down energy
separation
Dear Paolo,
El 03/03/2019 a las 8:52, Paolo Giannozzi escribió:
With libxc only a few functionals - those "(with libxc)" and a few
others - currently work.
Paolo
What does "(with libxc)" mean here? I cannot find this expression in
parentheses in any of the QE documents.
In any case, and
Hi,
I am interested in some earlier QE versions, for which the detailed
instructions for the input files (e.g. INPUT_PW) existed only in the
.def format. How can one transform this format into an easier to handle
one, like .html or .txt?
Thanks in advance,
--
José C. Conesa
Instituto de
Dear Julien,
A slab can never be cubic. At most it can be forced to remain
tetragonal. But I see that your perovskite contains formamidinium
cations. Even if you force the dimensions of the bulk cell to remain
cubic, the internal symmetry after relaxation will not be cubic; those
organic
Dear all,
I have found a problem with the number of atoms resulting in a
computation with pw.x. The essentials of the geometry specification are:
space_group=155, rhombohedral=.TRUE.
A=8.7018, B=8.7018, C=8.7018
cosAB=-0.0032742, cosAC=-0.0032742, cosBC=-0.0032742
nat=13, ntyp=4
...
STI - IMX - THEOSand NCCR - MARVEL
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
*From:* users on behalf of
José Carlos Conesa Cegarra
Hi all,
Could anyone provide a norm-conserving pseudopotential for Pb which has
been computed including spinorbit coupling?
--
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie, 2; Campus de Cantoblanco
28028 Madrid (Spain)
Telef. +34 915854766
uot;
http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
HTH
Giuseppe
Quoting José Carlos Conesa Cegarra :
Hi all,
Could anyone provide a norm-conserving pseudopotential for Pb which
has been computed including spinorbit coupling?
--
José C. Conesa
Research Professor
Instituto de C
Dear colleagues,
I have found a problem when running hp.x after a pw.x calculation on a
nitride. The input to pw.x was the following:
title = 'calc CuGeSnN4'
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'CuGeSnN4'
outdir = './tmp'
Thanks for the indication. Would any pseudo of the ONCV_PBE collection
give the same result? Would any norm-conserving pseudo behave in the
same way?
all hte best,
José C. Conesa
El 19/11/2020 a las 10:21, Paolo Giannozzi escribió:
On Thu, Nov 19, 2020 at 10:12 AM José C. Conesa
Dear all,
Last 11th of september I sent a similar question, but the answer,
provided by Paolo Giannozzi, did not clarify much. I can say that in
that occasion I was using qe-6.5. Should I use qe -6.6?
Regards,
José C. Conesa
El 12/11/2020 a las 11:30, Pietro Delugas escribió:
Hi
which
the
needed flags to DFLAGS, IFLAGS and LD_LIBS.
Do you think that it is better not to use libxc at all?
José C. Conesa
El 26/01/2021 a las 19:10, Fabrizio Ferrari escribió:
Hello,
are you compiling with libxc? Which version?
Fabrizio
On Tue, Jan 26, 2021 at 6:39 PM José Carlos Conesa Cegarra
Dear all,
I tried compiling qe-6.7. The compilation fails with a number of
messages like these:
funct.f90(40): error #7002: Error in opening the compiled module file.
Check INCLUDE paths. [XC_F03_LIB_M]
USE xc_f03_lib_m
--^
funct.f90(424): error #6457: This derived type name has
Dear all,
I have found (several times) this error with qe-6.5:
%%
Error in routine allocate_fft (1):
wrong ngm
%%
stopping
: Fri, 12 Feb 2021 13:49:24 +0100
De: José Carlos Conesa Cegarra
Responder a: Quantum ESPRESSO users Forum
Para: Quantum ESPRESSO users Forum
Dear all,
I have found (several times) this error with qe-6.5
I mean,
ecutwfc=1.0D-8
JC Conesa
El 14/02/2021 a las 20:38, Paolo Giannozzi escribió:
"decreasing" ?
On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra
mailto:jccon...@icp.csic.es>> wrote:
Dear all,
Even decreasing ecutwfc by two orders of magnitude the e
=320~600 Ry
HTH
Giuseppe
Quoting José Carlos Conesa Cegarra :
I mean,
ecutwfc=1.0D-8
JC Conesa
El 14/02/2021 a las 20:38, Paolo Giannozzi escribió:
"decreasing" ?
On Sun, Feb 14, 2021 at 8:16 PM José Carlos Conesa Cegarra
mailto:jccon...@icp.csic.es>> wrote:
De
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