[QE-users] qe-6.3 to 6.6: crash of fs.x

Dear all, I am experiencing crash of fs.x when using versions 6.3, 6.4, 6.5 and 6.6 either. I'm running qe on the supercomputing cluster "galileo" at CINECA, Italy. I do as follows: 1) run a scf calculation mpirun pw.x -npool 4 -input scf.in > Mg3Sb2.out with scf.in

Re: [QE-users] qe-6.3 to 6.6: crash of fs.x

Thank you so much! Unfortunately fs.x continues to crash with the errors Error in routine fill_fs_grid (1): cannot locate k point in the .out file, and task #15 from fill_fs_grid : error # 1 cannot locate k point in

Re: [QE-users] qe-6.3 to 6.6: crash of fs.x

Thank you! I followed the point 5) procedure using the Mg3Sb2 values and keeping as default values the ecutrho and nbnd, and using both K_POINTS automatic 60 60 40 0 0 0 and K_POINTS automatic 61 61 41 0 0 0 which should be centered in zero, but still get the same error

Re: [QE-users] crash of fs.x

Dear Paolo, dear Michal, Thank you so much for the indications, I see it is not a straightforward task... Patrizio Paolo Giannozzi ha scritto: On Wed, Feb 3, 2021 at 11:56 AM wrote: Can you support me in understanding where or what I have to look at, in order to deal with this

Re: [QE-users] crash of fs.x

Great hint! Thank you so much Patrizio Paolo Giannozzi ha scritto: Alternatively: copy the xml data file (should be the only one needed) to a different machine (different from Galileo :-) ), run fs.x on that machine. Paolo On Thu, Feb 4, 2021 at 8:48 AM wrote: Dear Paolo, dear

Re: [QE-users] crash of fs.x

quick update, maybe useful, I tried to run fs.x in series, and it run smoothly Patrizio Paolo Giannozzi ha scritto: Alternatively: copy the xml data file (should be the only one needed) to a different machine (different from Galileo :-) ), run fs.x on that machine. Paolo On Thu, Feb

[QE-users] [SUSPECT ATTACHMENT REMOVED] anomalous (perahps) crash of fs.x

Dear all, I am experiencing crashes of fs.x when using versions 6.3, 6.4, 6.5 and 6.6 either. I'm running Quantum Espresso on the supercomputing cluster "galileo" at CINECA, Italy, equipped with Intel Xeon E5-2697 v4 (Broadwell) nodes, 1022 36-core compute nodes, each one contains 2

[QE-users] crash of fs.x

Dear all, since I have noticed the attachments might have been removed, I repeat the message and report the text files at the end of the message instead of as attachments. So sorry for the duplicate. I am experiencing crashes of fs.x when using versions 6.3, 6.4, 6.5 and 6.6 either.

[QE-users] pseudopotentials implemented in epsilon.x

for all the atomic species I'm interested in... Thanks in advance, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ Quantum ESPRESSO is supported by MaX (www.max

[QE-users] seeking hints for nscf convergence in supercell

estart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the

Re: [QE-users] seeking hints for nscf convergence in supercell

lation (I've read the restart mode is not recommended for nscf so I should ask for more nodes), or to improve the input file in an aware way. Sorry if this is a time waste for you, and thanks in advance for any support, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Ins

Re: [QE-users] Problem with NSCF and PDOS calculations (with vacuum)

32-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Stu

[QE-users] info about setting celldm

n has lattice constant ~ 0.387 nm, how can I do? I apologize but I couldn't find this in any tutorial I found. Thanks for your time, Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials __

Re: [QE-users] Density of states and Volume

ted by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://li

Re: [QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br=America/Sao_Paulo=week -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials __

Re: [QE-users] help in understand why ph.x crashes with electron_phonon = 'interpolated'

lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute

Re: [QE-users] electron phonon coupling

r* *PO- Bhimpur-Padanpur, Via- Jatni, District:- Khurda* *PIN – 752050, Odisha, INDIA* -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ The Quantum ESPRESSO community stands by the Ukr

[QE-users] about matdyn.x and choice of "selected lines"

;selected lines" are indicated as follows: -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns a

[QE-users] About matdyn.x and choice of "selected lines"

t or they start from Gamma and reach each point, or...? 2. How to identify these lines in metals with a different structure, example hexagonal hcp, or in the case the Fermi surface is different from the one of aluminum even fr the same symmetry? Thanks in advance Patrizio -- Patrizio Gra

[QE-users] help in understand why ph.x crashes with electron_phonon = 'interpolated'

pin orbit. Can you give me some hints on how to fix the problem, please? Thanks Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials Program PHONON v.6.8 starts on 9May2022 at 1:18:59 This program is part of the o

Re: [QE-users] Effective mass

eoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Mat

[QE-users] info about eigenvectors with matdyn

0.00 ) Can you tell me if the coordinates of the eigenvectors are cartesian or crystal, please? Apologize if the question is trivial, I'd daresay they're cartesian but I couldn't find the info in any doc and I am not sure about... Thanks in advance Patrizio -- Patrizio Graziosi

[QE-users] support for dynmat output

Hello everybody, I got the attached file as 'fileig' from dynmat, can you confirm whether the eigenvectors are in cartesian coordinates, please? Thanks Patrizio -- Patrizio Graziosi, PhD Research Scientist CNR - ISMN Institute for the Study of Nanostructured Materials diagonalizing