December 2019 Archives by author

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Starting: Mon Dec 2 11:03:47 CET 2019
Ending: Tue Dec 31 15:06:37 CET 2019
Messages: 139

[QE-users] Does order of atoms matter in Quantum Espresso? Sheikh Ziauddin Ahmed
[QE-users] Does order of atoms matter in Quantum Espresso? Sheikh Ziauddin Ahmed
[QE-users] Does order of atoms matter in Quantum Espresso? Sheikh Ziauddin Ahmed
[QE-users] Fermi level and energy difference between identically charged cells Julien Barbaud
[QE-users] X-CrysDen atomic position error Stefano Baroni
[QE-users] wavefunctions writing Ivo Batistic
[QE-users] wavefunctions writing Ivo Batistic
[QE-users] wavefunctions writing Ivo Batistic
[QE-users] wavefunctions writing Ivo Batistic
[QE-users] wavefunctions writing Ivo Batistic
[QE-users] Issues with band convergence in a magnetic system Rishi Bhandia
[QE-users] Berry phase calculation of negatively charged NV center Anil Bilgin
[QE-users] Berry phase calculation of negatively charged NV center Anil Bilgin
[QE-users] Required configuration of desktop computer for DFT calculations Souvik Biswas
[QE-users] Required configuration of desktop computer for DFT calculations Souvik Biswas
[QE-users] Problem with vc-relax simulation of Pb (cell dimensions are much smaller than they should be) Pietro Bonfà
[QE-users] GRIR443 benchmark - is it running properly? Steve Brasier
[QE-users] GRIR443 benchmark - is it running properly? Steve Brasier
[QE-users] Problem with SCF including spin-orbit coupling Dr. Thomas Brumme
[QE-users] Problem with SCF including spin-orbit coupling Dr. Thomas Brumme
[QE-users] electric field units Giovanni Cantele
[QE-users] elements contribution in projected band structure Giovanni Cantele
[QE-users] electric field units Giovanni Cantele
[QE-users] X-CrysDen atomic position error Giovanni Cantele
[QE-users] X-CrysDen atomic position error Giovanni Cantele
[QE-users] LDA+U+V inclusion of Hubbard U term on f and d electrons simultaneously Matteo Cococcioni
[QE-users] Virtual Crystal Approximation for non-neighboring elements Fabio Costa
[QE-users] Error compiling qe5.1 linked to libbeef-v0.1.1, “Nonexistent include directory .. [-Wmissing-include-dirs]” Delgado DelgadoJorge
[QE-users] Error compiling qe5.1 linked to libbeef-v0.1.1, “Nonexistent include directory .. [-Wmissing-include-dirs]” Delgado DelgadoJorge
[QE-users] wavefunctions writing Pietro Delugas
[QE-users] wavefunctions writing Pietro Delugas
[QE-users] wavefunctions writing Pietro Delugas
[QE-users] wavefunctions writing Pietro Delugas
[QE-users] MPI in qe-6.5 Pietro Delugas
[QE-users] Problem using SCAN in pp.x Fabrizio Ferrari
[QE-users] QE 6.4 - ions section with calculation=relax is showing Warning Message Andrea Ferretti
[QE-users] Does order of atoms matter in Quantum Espresso? Andrea Ferretti
[QE-users] Job opportunity: scientific software engineer on QE Francesca Garofalo
[QE-users] Atomic position X-CrysDen Ajmal Ghan
[QE-users] Quantum ESPRESSO Partial charges? Sabike Ghasemi
[QE-users] QE： q2r.x error：forrtl: severe (64): input conversion error, unit 51, file /elph_dir/a2Fq2r.51.1 Paolo Giannozzi
[QE-users] Quantum ESPRESSO Partial charges? Paolo Giannozzi
[QE-users] wavefunctions writing Paolo Giannozzi
[QE-users] electric field units Paolo Giannozzi
[QE-users] Overlapping of different atoms Paolo Giannozzi
[QE-users] Overlapping of different atoms Paolo Giannozzi
[QE-users] GRIR443 benchmark - is it running properly? Paolo Giannozzi
[QE-users] Problem with vc-relax simulation of Pb (cell dimensions are much smaller than they should be) Paolo Giannozzi
[QE-users] Quantum ESPRESSO v.6.5 Paolo Giannozzi
[QE-users] Quantum ESPRESSO v.6.5 Paolo Giannozzi
[QE-users] QE 6.4 - ions section with calculation=relax is showing Warning Message Paolo Giannozzi
[QE-users] Error on k dividi et impera Paolo Giannozzi
[QE-users] Berry phase calculation of negatively charged NV center Paolo Giannozzi
[QE-users] Error compiling qe5.1 linked to libbeef-v0.1.1, “Nonexistent include directory .. [-Wmissing-include-dirs]” Paolo Giannozzi
[QE-users] Is this a bug in vc-relax of QE-6.4.1 Paolo Giannozzi
[QE-users] Error compiling qe5.1 linked to libbeef-v0.1.1, “Nonexistent include directory .. [-Wmissing-include-dirs]” Paolo Giannozzi
[QE-users] Does order of atoms matter in Quantum Espresso? Stefano de Gironcoli
[QE-users] LDA+U+V inclusion of Hubbard U term on f and d electrons simultaneously William Hewett
[QE-users] k-point algorithm is not tested yet turbo davidson Timrov Iurii
[QE-users] k-point algorithm is not tested yet turbo davidson Timrov Iurii
[QE-users] k-point algorithm is not tested yet turbo davidson Timrov Iurii
[QE-users] ph.x can not run Timrov Iurii
[QE-users] k-point algorithm is not tested yet turbo davidson Timrov Iurii
[QE-users] k-point algorithm is not tested yet turbo davidson Timrov Iurii
[QE-users] k-point algorithm is not tested yet turbo davidson Timrov Iurii
[QE-users] Error in routine cdiaghg (3448): S matrix not positive definite Natalia Kireeva
[QE-users] How to perform K-edge X-ray absorption calculations Jibiao Li
[QE-users] Is this a bug in vc-relax of QE-6.4.1 Jibiao Li
[QE-users] Is this a bug in vc-relax of QE-6.4.1 Jibiao Li
[QE-users] restart phonon calculations FARAH MARSUSI
[QE-users] Overlapping of different atoms Matthew Marcus
[QE-users] Problem with SCF including spin-orbit coupling Mladenovic Marko
[QE-users] Problem with SCF including spin-orbit coupling Mladenovic Marko
[QE-users] Large difference between experimental lattice constant and the relaxed one w/ and w/o dft-d3 Mladenovic Marko
[QE-users] Re Large difference between experimental lattice constant and the relaxed one w/ and w/o dft-d3 Mladenovic Marko
[QE-users] Is this a bug in vc-relax of QE-6.4.1 Mohammad Moaddeli
[QE-users] Error in relaxation Ubaid Mohd
[QE-users] Error on k dividi et impera Lorenzo Monacelli
[QE-users] Error on k dividi et impera Lorenzo Monacelli
[QE-users] pw.x runs in serial mode Mahmood Naderan
[QE-users] qe not finding fftw3.h Mahmood Naderan
[QE-users] qe not finding fftw3.h Mahmood Naderan
[QE-users] Problem with vc-relax simulation of Pb (cell dimensions are much smaller than they should be) Marzari Nicola
[QE-users] Problem using SCAN in pp.x Abhirup Patra
[QE-users] Problem using SCAN in pp.x Abhirup Patra
[QE-users] Problem using SCAN in pp.x Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] k-point algorithm is not tested yet turbo davidson Abhirup Patra
[QE-users] Virtual Crystal Approximation for non-neighboring elements Lorenzo Paulatto
[QE-users] qe not finding fftw3.h Lorenzo Paulatto
[QE-users] Required configuration of desktop computer for DFT calculations Lorenzo Paulatto
[QE-users] qe not finding fftw3.h Lorenzo Paulatto
[QE-users] Is this a bug in vc-relax of QE-6.4.1 Lorenzo Paulatto
[QE-users] 'cell_dofree' and 'relax' Lorenzo Paulatto
[QE-users] Overlapping of different atoms Arles V. Gil Rebaza
[QE-users] MPI in qe-6.5 Ian Shuttleworth
[QE-users] MPI in qe-6.5 Ian Shuttleworth
[QE-users] Error in Calculation of Transmittance of Graphene Nanoribbon System Ankit Sirohi
[QE-users] problem in running pw.x Jaiparkash Sorout
[QE-users] Overlapping of different atoms Rodolfo Tartaglia
[QE-users] Vacancy Premkumar Thirumalaisamy
[QE-users] elements contribution in projected band structure TIMOTHY UTO
[QE-users] MPI in qe-6.5 Vinson, John T. (Fed)
[QE-users] MPI in qe-6.5 Vinson, John T. (Fed)
[QE-users] X-CrysDen atomic position error Pooja Vyas
[QE-users] X-CrysDen atomic position error Pooja Vyas
[QE-users] Vacancy Pooja Vyas
[QE-users] Atomic position X-CrysDen Pooja Vyas
[QE-users] X-CrysDen atomic position error Pooja Vyas
[QE-users] X-CrysDen atomic position error Pooja Vyas
[QE-users] X-CrysDen atomic position error Pooja Vyas
[QE-users] Atomic positions Pooja Vyas
[QE-users] Vacancy Timothy Willard
[QE-users] X-CrysDen atomic position error Offermans Willem
[QE-users] Atomic position X-CrysDen Offermans Willem
[QE-users] problem in running pw.x Offermans Willem
[QE-users] Converging a difficult noncollinear calculation (too many bands are not converged) Christoph Wolf
[QE-users] matrix elements of p y. pour azar
[QE-users] QE 6.4 - ions section with calculation=relax is showing Warning Message barunachalam
[QE-users] PBC in one dimension dv009200 at fh-muenster.de
[QE-users] QE： q2r.x error：forrtl: severe (64): input conversion error, unit 51, file /elph_dir/a2Fq2r.51.1 guohao829
[QE-users] ph.x can not run wangshaofeng at iae.ac.cn
[QE-users] Problem with SCF including spin-orbit coupling pboulet
[QE-users] Problem with SCF including spin-orbit coupling pboulet
[QE-users] Problem with SCF including spin-orbit coupling pboulet
[QE-users] Problem with SCF including spin-orbit coupling pboulet
[QE-users] Problem with vc-relax simulation of Pb (cell dimensions are much smaller than they should be) sarashs
[QE-users] problem in lattice parameter search. Oluş Özbek
[QE-users] [SPAM] QE6.4 with epw5.1(BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES ) 悄悄
[QE-users] elements contribution in projected band structure 후신 부지드
[QE-users] Large difference between experimental lattice constant and the relaxed one w/ and w/o dft-d3 후신 부지드
[QE-users] Re Large difference between experimental lattice constant and the relaxed one w/ and w/o dft-d3 후신 부지드
[QE-users] 'cell_dofree' and 'relax' 후신 부지드
[QE-users] Magnetic frustration, MAE, and smearing value for 'relax' of supercell 후신 부지드

Last message date: Tue Dec 31 15:06:37 CET 2019
Archived on: Tue Dec 31 15:03:26 CET 2019

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