Re: [QE-users] on the use of tb09 functional from libxc

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

[QE-users] problem compiling qe-6.3

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

Re: [QE-users] problem compiling qe-6.3

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

Re: [Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

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:

[Pw_forum] version.f90 not found durin installation of qe-6.2

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

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

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

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

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

[Pw_forum] gipaw cannot be compiled in QE 6.2

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:

[Pw_forum] SternheimerGW cannot be installed in QE 6.2

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

Re: [QE-users] Crystallographic group determination

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

[QE-users] using hybrid functional with vcut

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

Re: [QE-users] Tran-Blaha modified Becke-Johnson potential (TB-mBJ)

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

Re: [QE-users] Structure optimization using rvv10-scan

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

[QE-users] use of libxc functional

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,

Re: [QE-users] forcing Sn(iv) or Sn(0) charges in a MASnI3 crystal

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

Re: [QE-users] Odd number of electrons yields even total magnetization

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

Re: [QE-users] weird errors when linking with libxc

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

[QE-users] input file format for earlier QE versions

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

Re: [QE-users] forcing cubic symmetry for a slab

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

[QE-users] problem with number of atoms in pw.x

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 ...

Re: [QE-users] problem with hq.x

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

[QE-users] NC pseudo for Pb with spin-orbit

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

Re: [QE-users] NC pseudo for Pb with spin-orbit

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

[QE-users] problem with hq.x

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'   

Re: [QE-users] wrong offset

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

Re: [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

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

Re: [QE-users] Problem when compiling qe-6.7

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

[QE-users] Problem when compiling qe-6.7

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

[QE-users] error with qe 6.5

Dear all, I have found (several times) this error with qe-6.5:  %% Error in routine allocate_fft (1): wrong ngm  %% stopping

[QE-users] Fwd: error with qe 6.5

: 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

Re: [QE-users] Fwd: 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

Re: [QE-users] Fwd: error with qe 6.5

=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