May 2020 Archives by date

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Starting: Fri May 1 13:20:01 CEST 2020
Ending: Sun May 31 21:46:59 CEST 2020
Messages: 291

[QE-users] DynPro module not found in the QE-6.5 Rajeev Kumar
[QE-users] Dipole correction: electrostatic potential partially corrected Pacome NGUIMEYA
[QE-users] Dipole correction: electrostatic potential partially corrected Tone Kokalj
[QE-users] Dipole correction: electrostatic potential partially corrected Stefano de Gironcoli
[QE-users] Dipole correction: electrostatic potential partially corrected Giuseppe Mattioli
[QE-users] Mixing Beta Question Comer, Benjamin M
[QE-users] Dipole correction: electrostatic potential partially corrected Pacome NGUIMEYA
[QE-users] Mixing Beta Question Stefano de Gironcoli
[QE-users] CIGS Fariba Islam
[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1 Merlin Meheut
[QE-users] pw2wannier90.x input error Samar Chand
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1): Abdulla Bin Afif
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1): Offermans Willem
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1): Michal Krompiec
[QE-users] Supercell Fariba Islam
[QE-users] Supercell Khamala, Bethuel O
[QE-users] Supercell Offermans Willem
[QE-users] Supercell Arles V. Gil Rebaza
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1): Abdulla Bin Afif
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine divide_et_impera (1): Offermans Willem
[QE-users] P=********** in the output directory BENYAHIA NEZHA
[QE-users] P=********** in the output directory Giuseppe Mattioli
[QE-users] Supercell Fariba Islam
[QE-users] phonon calculation : Vibrational frequency with no intensity Abdulla Bin Afif
[QE-users] phonon calculation : Vibrational frequency with no intensity Paolo Giannozzi
[QE-users] P=********** in the output directory Paolo Giannozzi
[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1 Paolo Giannozzi
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Shivesh Sivakumar
[QE-users] POSCAR to QE input Poonam Kaushik
[QE-users] POSCAR to QE input Stefano de Gironcoli
[QE-users] POSCAR to QE input Giovanni Cantele
[QE-users] POSCAR to QE input Offermans Willem
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Timrov Iurii
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Paolo Giannozzi
[QE-users] POSCAR to QE input Hongyi Zhao
[QE-users] cp.x parallel run Zahra Nourbakhsh
[QE-users] Fwd: problem in band gap Neelam Swarnkar
[QE-users] cp.x parallel run Riccardo Bertossa
[QE-users] Fwd: problem in band gap Giuseppe Mattioli
[QE-users] cp.x parallel run Zahra Nourbakhsh
[QE-users] POSCAR to QE input Giovanni Pizzi
[QE-users] cp.x parallel run Riccardo Bertossa
[QE-users] cp.x parallel run Zahra Nourbakhsh
[QE-users] Fwd: problem in band gap Neelam Swarnkar
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Shivesh Sivakumar
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Nicola Marzari
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Shivesh Sivakumar
[QE-users] Fwd: problem in band gap Giuseppe Mattioli
[QE-users] Fwd: problem in band gap Neelam Swarnkar
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Shivesh Sivakumar
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Shivesh Sivakumar
[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1 Merlin Meheut
[QE-users] problem in cp.x parallel calculation version 6.4 and 6.3 Zahra Nourbakhsh
[QE-users] problem in cp.x parallel calculation version 6.4 and 6.3 Lorenzo Paulatto
[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1 Paolo Giannozzi
[QE-users] problem in cp.x parallel calculation version 6.4 and 6.3 Zahra Nourbakhsh
[QE-users] MPI Debashrito Deb
[QE-users] problem in cp.x parallel calculation version 6.4 and 6.3 Paolo Giannozzi
[QE-users] MPI Offermans Willem
[QE-users] "Error in routine set_irr_sym_new" with phonon qe 6.2 to 6.4.1 Paolo Giannozzi
[QE-users] problem in cp.x parallel calculation version 6.4 and 6.3 Zahra Nourbakhsh
[QE-users] TB-mBJ Sohail Ahmad
[QE-users] TB-mBJ Lorenzo Monacelli
[QE-users] Different implementations of the Hubbard 'U' between QE and VASP Nicola Marzari
[QE-users] TB09, TPSS Michal Krompiec
[QE-users] How ev.x calculate enthalpy? Inna Nangoi
[QE-users] How ev.x calculate enthalpy? Stefano de Gironcoli
[QE-users] How ev.x calculate enthalpy? Inna Nangoi
[QE-users] How ev.x calculate enthalpy? Paolo Giannozzi
[QE-users] TB09, TPSS Paolo Giannozzi
[QE-users] TB09, TPSS Lorenzo Paulatto
[QE-users] Fwd: Problem in band gap calculation Neelam Swarnkar
[QE-users] Fwd: Problem in band gap calculation pboulet
[QE-users] Fwd: Problem in band gap calculation Neelam Swarnkar
[QE-users] TB09, TPSS Michal Krompiec
[QE-users] TB09, TPSS Michal Krompiec
[QE-users] Th 5f1 6d1 we
[QE-users] Epsilon.x code returns anisotropic dieletric function for FCC Aluminium Anibal Bezerra
[QE-users] Th 5f1 6d1 Malte Sachs
[QE-users] Determining anisotropic dielectric function with turbo_eels.x and turbo_espectrum.x Anibal Bezerra
[QE-users] how to use pp.x for entropy nanditha sing
[QE-users] phonon calculation : Vibrational frequency with no-intensity Abdulla Bin Afif
[QE-users] phonon calculation : Vibrational frequency with no-intensity Stefano Baroni
[QE-users] phonon calculation : Vibrational frequency with no-intensity Lorenzo Paulatto
[QE-users] (no subject) Malathe Khalil
[QE-users] (no subject) Fabrizio Cossu
[QE-users] (no subject) Malathe Khalil
[QE-users] hybrid functional Fariba Islam
[QE-users] hybrid functional Fariba Islam
[QE-users] nscf in super cell Fariba Islam
[QE-users] Momentum matrix element in PBE+U Shivesh Sivakumar
[QE-users] nscf in super cell Paolo Giannozzi
[QE-users] generate the pseudopotential r zh
[QE-users] generate the pseudopotential Lorenzo Paulatto
[QE-users] nscf in super cell Fariba Islam
[QE-users] Non-convergence in PWscf without smearing and phonon calculation ykhuang at dicp.ac.cn
[QE-users] Non-convergence in PWscf without smearing and phonon calculation Lorenzo Paulatto
[QE-users] Non-convergence in PWscf without smearing and phonon calculation ykhuang at dicp.ac.cn
[QE-users] DFPT getting stuck M.J. Hutcheon
[QE-users] error message: wrong offset Adrian Popescu
[QE-users] error message: wrong offset Timrov Iurii
[QE-users] error message: wrong offset Adrian Popescu
[QE-users] error message: wrong offset Nicola Marzari
[QE-users] error message: wrong offset Nicola Marzari
[QE-users] error message: wrong offset Adrian Popescu
[QE-users] error message: wrong offset Timrov Iurii
[QE-users] error message: wrong offset Paolo Giannozzi
[QE-users] Momentum matrix element on PBE+U Shivesh Sivakumar
[QE-users] Momentum matrix element on PBE+U Timrov Iurii
[QE-users] error message: wrong offset Timrov Iurii
[QE-users] error message: wrong offset Paolo Giannozzi
[QE-users] NEB.x: large error in first image, applying Electric field Masum Alihosseini
[QE-users] Strange total force with ESM on gpu-QE 6.5 Michele Re Fiorentin
[QE-users] Strange total force with ESM on gpu-QE 6.5 Paolo Giannozzi
[QE-users] Strange total force with ESM on gpu-QE 6.5 Michele Re Fiorentin
[QE-users] NEB calculation Debashrito Deb
[QE-users] Strange total force with ESM on gpu-QE 6.5 Pietro Bonfa
[QE-users] NEB.x: large error in first image, applying Electric field Jibiao Li
[QE-users] NEB calculation Michal Krompiec
[QE-users] ESM does not converge Antonio Crepaldi
[QE-users] ESM does not converge Weitzner, Stephen Eric
[QE-users] nscf in super cell Fariba Islam
[QE-users] NEB calculation Debashrito Deb
[QE-users] nscf calculation of 2x2x2 Si supercell Fariba Islam
[QE-users] nscf calculation of 2x2x2 Si supercell pdelugas at sissa.it
[QE-users] nscf calculation of 2x2x2 Si supercell Stefano Baroni
[QE-users] band gap Neelam Swarnkar
[QE-users] nscf calculation of 2x2x2 Si supercell Stefano de Gironcoli
[QE-users] nscf in super cell pboulet
[QE-users] nscf calculation of 2x2x2 Si supercell Fariba Islam
[QE-users] nscf calculation of 2x2x2 Si supercell Stefano Baroni
[QE-users] Momentum matrix element on PBE+U lot fun
[QE-users] nscf calculation of 2x2x2 Si supercell Stefano Baroni
[QE-users] Momentum matrix element on PBE+U Timrov Iurii
[QE-users] Momentum matrix element on PBE+U Shivesh Sivakumar
[QE-users] Momentum matrix element on PBE+U Timrov Iurii
[QE-users] Momentum matrix element on PBE+U L Y
[QE-users] Momentum matrix element discontinuity at Gamma point (possible reference help?) L Y
[QE-users] (no subject) Malathe Khalil
[QE-users] (no subject) Malathe Khalil
[QE-users] temperature fluctuations in NVT ensemble - Car-Parinello calculations Zahra Nourbakhsh
[QE-users] Momentum matrix element on PBE+U Timrov Iurii
[QE-users] Momentum matrix element on PBE+U Timrov Iurii
[QE-users] ESM does not converge Antonio Crepaldi
[QE-users] Momentum matrix element on PBE+U L Y
[QE-users] Momentum matrix element on PBE+U Timrov Iurii
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] (no subject) Malathe Khalil
[QE-users] (no subject) Fabrizio Cossu
[QE-users] Error in routine latgen (13): wrong celldm(3) Lorenzo Paulatto
[QE-users] (no subject) Malathe Khalil
[QE-users] Error in routine latgen (13): wrong celldm(3) Paolo Giannozzi
[QE-users] Projected Band Structure Amreen Bano
[QE-users] (no subject) Baer, Bradly
[QE-users] Projected Band Structure ENDALE ABEBE
[QE-users] Charged Convergence Issues Robert Stanton
[QE-users] temperature fluctuations in NVT ensemble in Car-Parinello calculations Zahra Nourbakhsh
[QE-users] Charged Convergence Issues Giuseppe Mattioli
[QE-users] Charged Convergence Issues Nicola Marzari
[QE-users] Issues in restart_mode = 'restart' Vivek Christhunathan
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] M.J. Hutcheon
[QE-users] BURAI GUI Michal Krompiec
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] Paolo Giannozzi
[QE-users] running error with ubuntu-20.04 Haider Abbas
[QE-users] running error with ubuntu-20.04 Lorenzo Paulatto
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] M.J. Hutcheon
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] Lorenzo Paulatto
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] M.J. Hutcheon
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] Lorenzo Paulatto
[QE-users] DFPT getting stuck [MPI_ERR_TRUNCATE] Paolo Giannozzi
[QE-users] Difference between Geometry Optimization and a SCF calculation Chaman Gupta
[QE-users] Difference between Geometry Optimization and a SCF calculation M.J. Hutcheon
[QE-users] Difference between Geometry Optimization and a SCF calculation Giuseppe Mattioli
[QE-users] Difference between Geometry Optimization and a SCF calculation Chaman Gupta
[QE-users] Difference between Geometry Optimization and a SCF calculation M.J. Hutcheon
[QE-users] Difference between Geometry Optimization and a SCF calculation Chaman Gupta
[QE-users] Difference between Geometry Optimization and a SCF calculation Chaman Gupta
[QE-users] Difference between Geometry Optimization and a SCF calculation M.J. Hutcheon
[QE-users] Difference between Geometry Optimization and a SCF calculation Chaman Gupta
[QE-users] Issues in restart_mode = 'restart' Paolo Giannozzi
[QE-users] Issues in restart_mode = 'restart' Oleksandr Motornyi
[QE-users] SIGSEGV fault in phonon calculation 时若晨
[QE-users] k-points selection for Band Structure calculation Chaman Gupta
[QE-users] k-points selection for Band Structure calculation pboulet
[QE-users] TB09, TPSS Michal Krompiec
[QE-users] SIGSEGV fault in phonon calculation Dominik Gresch
[QE-users] Monitoring the ion velocities in pw.x Holzwarth, Natalie
[QE-users] TB09, TPSS Paolo Giannozzi
[QE-users] TB09, TPSS Stefano Baroni
[QE-users] TB09, TPSS Reinaldo Pis Diez
[QE-users] TB09, TPSS Michal Krompiec
[QE-users] TB09, TPSS Reinaldo Pis Diez
[QE-users] TB09, TPSS Michal Krompiec
[QE-users] GRID Implementation for ph.x -Estimating individual Q-point time Baer, Bradly
[QE-users] GRID Implementation for ph.x -Estimating individual Q-point time Claudio A. Perottoni
[QE-users] GRID Implementation for ph.x -Estimating individual Q-point time Baer, Bradly
[QE-users] How to obtain spin-state in QE? sahar mohammadi
[QE-users] How to obtain spin-state in QE? Stefano de Gironcoli
[QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE? ENDALE ABEBE
[QE-users] surface energy calculations Malathe Khalil
[QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE? Guido Fratesi
[QE-users] SCAN functional in QE-6.5 Sergey Lisenkov
[QE-users] Surface Energy Calculations Victor Bermudez
[QE-users] SCAN functional in QE-6.5 Fabrizio Ferrari
[QE-users] meta GGA + SOC in QE Kamel Demmouche
[QE-users] SCAN functional in QE-6.5 Sergey Lisenkov
[QE-users] How to find the prfix.proj file for ORBITAL PROJECTED BAND STRUCTURE? ENDALE ABEBE
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Hongyi Zhao
[QE-users] Quantum ESPRESSO web sites Stefano Baroni
[QE-users] [ERRATA] Quantum ESPRESSO web sites Stefano Baroni
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Paolo Giannozzi
[QE-users] SCAN functional in QE-6.5 Fabrizio Ferrari
[QE-users] Fortran run time error while using q2r.x Pooja Vyas
[QE-users] [QE-GPU] Quantum ESPRESSO on Google colab Yuvam Bhateja
[QE-users] SCAN functional in QE-6.5 Sergey Lisenkov
[QE-users] SCAN functional in QE-6.5 Sergey Lisenkov
[QE-users] SCAN functional in QE-6.5 Fabrizio Ferrari
[QE-users] SCAN functional in QE-6.5 Lorenzo Paulatto
[QE-users] [QE-GPU] Quantum ESPRESSO on Google colab Pietro Bonfa
[QE-users] negative fermi level Neelam Swarnkar
[QE-users] negative fermi level Stefano de Gironcoli
[QE-users] SCAN functional in QE-6.5 Fabrizio Ferrari
[QE-users] pseudopotential for spin-orbit calculation with hybrid functional JULIEN, CLAUDE, PIERRE BARBAUD
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Hongyi Zhao
[QE-users] Dipole moment of the CO2 molecule Giovanni Cantele
[QE-users] pseudopotential for spin-orbit calculation with hybrid functional Giuseppe Mattioli
[QE-users] pseudopotential for spin-orbit calculation with hybrid functional BARRETEAU Cyrille
[QE-users] k-points and path for Band structure calculation Chaman Gupta
[QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy Felix Frontini
[QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy Paolo Giannozzi
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Paolo Giannozzi
[QE-users] negative fermi level Neelam Swarnkar
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Hongyi Zhao
[QE-users] Dipole moment of the CO2 molecule ENDALE ABEBE
[QE-users] [QE-GPU] Quantum ESPRESSO on amd gpu Yuvam Bhateja
[QE-users] Run time error Pooja Vyas
[QE-users] Run time error Paolo Giannozzi
[QE-users] Run time error Pooja Vyas
[QE-users] Run time error Lorenzo Monacelli
[QE-users] Run time error Pooja Vyas
[QE-users] Run time error Paolo Giannozzi
[QE-users] Environ and nmr calculations Thomas Verrijdt
[QE-users] Still not a group! symmetry disabled mkondrin
[QE-users] Still not a group! symmetry disabled Lorenzo Paulatto
[QE-users] Still not a group! symmetry disabled mkondrin
[QE-users] Still not a group! symmetry disabled Paolo Giannozzi
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Sebastian Hütter
[QE-users] Still not a group! symmetry disabled mkondrin
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Giuseppe Mattioli
[QE-users] [SUSPECT ATTACHMENT REMOVED] QE-GPU version 6.5: cegterg cannot allocate vc_d Simone Del Puppo
[QE-users] [SUSPECT ATTACHMENT REMOVED] QE-GPU version 6.5: cegterg cannot allocate vc_d Pietro Bonfa
[QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms. Nicola Marzari
[QE-users] efficient parallelization on a system without Infiniband Michal Krompiec
[QE-users] efficient parallelization on a system without Infiniband Ye Luo
[QE-users] Newly-engineered Materials Cloud Archive unveiled Giovanni Pizzi
[QE-users] [QE-user] QE on AIIDA labs Yuvam Bhateja
[QE-users] efficient parallelization on a system without Infiniband Paolo Giannozzi
[QE-users] efficient parallelization on a system without Infiniband Paolo Giannozzi
[QE-users] Newly-engineered Materials Cloud Archive unveiled Nicola Marzari
[QE-users] [QE-user] QE on AIIDA labs Ercole Loris
[QE-users] [QE-user] QE on AIIDA labs Yuvam Bhateja
[QE-users] efficient parallelization on a system without Infiniband Michal Krompiec
[QE-users] qe 6.5 seemingly cannot use libxc 5.0.0 José C. Conesa
[QE-users] Error in computing Mean Square Displacement using QHA Pooja Vyas
[QE-users] Dipole moment of the CO2 molecule ENDALE ABEBE
[QE-users] Error in computing Mean Square Displacement using QHA Pooja Vyas
[QE-users] qe 6.5 seemingly cannot use libxc 5.0.0 Kamel Demmouche
[QE-users] qe 6.5 seemingly cannot use libxc 5.0.0 Lorenzo Monacelli
[QE-users] HSE band structures Shivesh Sivakumar
[QE-users] HSE band structures Kamel Demmouche
[QE-users] SCAN functional in QE-6.5 Sergey Lisenkov
[QE-users] Question about vdW - BEEF function Malathe Khalil
[QE-users] Non-collinear magnetism calculation questions and discrepancy between scf and nscf fermi energy Felix Frontini
[QE-users] Constrained magnetism calculations question Felix Frontini
[QE-users] SCAN + SOC in QE Kamel Demmouche
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] Error in routine latgen (13): wrong celldm(3) Paolo Giannozzi
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] [QE-GPU] Input is ignored in vc-relax calculation Yuvam Bhateja
[QE-users] qe 6.5 seemingly cannot use libxc 5.0.0 José C. Conesa
[QE-users] Electron affinity (average.x) Abhijeet Jaysingrao Kale (P18PH001)
[QE-users] Error when restarting vc-relax 井阿玲
[QE-users] [QE-GPU] Input is ignored in vc-relax calculation Lorenzo Paulatto
[QE-users] [QE-GPU] Input is ignored in vc-relax calculation Yuvam Bhateja
[QE-users] [QE-GPU] Input is ignored in vc-relax calculation Pietro Bonfa
[QE-users] [QE-GPU] Input is ignored in vc-relax calculation Yuvam Bhateja
[QE-users] (no subject) Malathe Khalil
[QE-users] [QE-GPU] Run out of RAM Yuvam Bhateja
[QE-users] Error unknown cell_dofree ibrav Sriram A
[QE-users] Error unknown cell_dofree ibrav Paolo Giannozzi

Last message date: Sun May 31 21:46:59 CEST 2020
Archived on: Sun May 31 21:47:16 CEST 2020

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