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

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

[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

[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

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

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

[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] 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] 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] 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] 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] 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] 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] 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

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