January 2021 Archives by author

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Starting: Fri Jan 1 06:30:59 CET 2021
Ending: Sun Jan 31 16:47:00 CET 2021
Messages: 203

[QE-users] Time-reversal broken in DFT+U calculation without starting_magnetization Dominik Gresch (Experis AG)
[QE-users] Memory requirement for open_grid.x Zeeshan Ahmad
[QE-users] Memory requirement for open_grid.x Zeeshan Ahmad
[QE-users] Spin polarization in non-colinear SOC band strcuture Marcelo Albuquerque
[QE-users] Spin polarization in non-colinear SOC band strcuture Marcelo Albuquerque
[QE-users] band gap of bilayer graphene Roozbeh Anvari
[QE-users] wrong phonon dispersion at K-point Roozbeh Anvari
[QE-users] wrong phonon dispersion at K-point Roozbeh Anvari
[QE-users] mechanical stability under pressure from phonons Uri Argaman
[QE-users] mechanical stability under pressure from phonons Uri Argaman
[QE-users] wrong phonon dispersion at K-point Vahid Askarpour
[QE-users] actual QE6.7 version released? Michael Banck
[QE-users] actual QE6.7 version released? Michael Banck
[QE-users] "Re2: Convergence Issues?" Stefano Baroni
[QE-users] "Re2: Convergence Issues?" Stefano Baroni
[QE-users] percision of eigenvalues Stefano Baroni
[QE-users] crystal definition Stefano Baroni
[QE-users] convergence problem for a molecule Dr. K. C. Bhamu
[QE-users] convergence problem for a molecule Dr. K. C. Bhamu
[QE-users] convergence problem for a molecule Dr. K. C. Bhamu
[QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes Dr. K. C. Bhamu
[QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes Dr. K. C. Bhamu
[QE-users] convergence issue with OH adsorbed beta-Ni(OH)2 10(-1)0 slab Dr. K. C. Bhamu
[QE-users] 01 PhD position available in ab-initio non-linear spectroscopy Sitangshu Bhattacharya
[QE-users] vc-relax with PBE0 and QE6.7 Bidault, Xavier
[QE-users] vc-relax with PBE0 and QE6.7 Bidault, Xavier
[QE-users] vc-relax with PBE0 and QE6.7 Bidault, Xavier
[QE-users] vc-relax with PBE0 not converging Bidault, Xavier
[QE-users] vc-relax with PBE0 not converging Bidault, Xavier
[QE-users] Gau-PBE and DFT-D3 Bidault, Xavier
[QE-users] vc-relax with PBE0 not converging Bidault, Xavier
[QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1 Bidault, Xavier
[QE-users] [QE-GPU] computing force and stress - time cost Pietro Bonfa'
[QE-users] [QE-GPU] computing force and stress - time cost Pietro Bonfa'
[QE-users] Unfold.x colormap (6.6) Pietro Bonfa'
[QE-users] npool Pietro Bonfa'
[QE-users] Out of Memory on large available RAM for QE-GPU version Pietro Bonfa'
[QE-users] users Digest, Vol 162, Issue 30 Mayuri Bora
[QE-users] Problem when compiling qe-6.7 José Carlos Conesa Cegarra
[QE-users] Problem when compiling qe-6.7 José Carlos Conesa Cegarra
[QE-users] constrained magnetization with non-colin and spin-orbit Matteo Cococcioni
[QE-users] constrained magnetization with non-colin and spin-orbit Matteo Cococcioni
[QE-users] constrained magnetization with non-colin and spin-orbit Matteo Cococcioni
[QE-users] constrained magnetization with non-colin and spin-orbit BARRETEAU Cyrille
[QE-users] constrained magnetization with non-colin and spin-orbit BARRETEAU Cyrille
[QE-users] hp.x error in Cygwin64 Terminal Pietro Delugas
[QE-users] Error in seqopn precious Ekwere
[QE-users] Error in seqopn precious Ekwere
[QE-users] Problem when compiling qe-6.7 Fabrizio Ferrari
[QE-users] Problem when compiling qe-6.7 Fabrizio Ferrari
[QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1 Fabrizio Ferrari
[QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1 Fabrizio Ferrari
[QE-users] Spin polarization in non-colinear SOC band strcuture Fábio Ferreira
[QE-users] Spin polarization in non-colinear SOC band strcuture Fábio Ferreira
[QE-users] Spin polarization in non-colinear SOC band strcuture Fábio Ferreira
[QE-users] Ph.x crashing on multiple nodes Alexandr Fonari
[QE-users] Finite electric field polarisation Terry Frankcombe
[QE-users] Finite electric field polarisation Terry Frankcombe
[QE-users] Large input files and pw.x Aaron Friesz
[QE-users] Large input files and pw.x Aaron Friesz
[QE-users] FFT order too large Aaron Friesz
[QE-users] Query about forc_conv_thr in relax or vc-relax calculation Mainak Ghosh
[QE-users] Ph.x crashing on multiple nodes Paolo Giannozzi
[QE-users] Ph.x crashing on multiple nodes Paolo Giannozzi
[QE-users] [QE-GPU] computing force and stress - time cost Paolo Giannozzi
[QE-users] actual QE6.7 version released? Paolo Giannozzi
[QE-users] Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS Paolo Giannozzi
[QE-users] Regarding nscf calculation Paolo Giannozzi
[QE-users] reflection-absorption IR spectra Paolo Giannozzi
[QE-users] error in QE6.7: too many communicators Paolo Giannozzi
[QE-users] mechanical stability under pressure from phonons Paolo Giannozzi
[QE-users] Execution error for qe_gpu Paolo Giannozzi
[QE-users] Error in seqopn Paolo Giannozzi
[QE-users] Calculating kinetic energy along particular direction for each electron orbital Paolo Giannozzi
[QE-users] Error in seqopn Paolo Giannozzi
[QE-users] vc relax &cell namelist error Paolo Giannozzi
[QE-users] Large input files and pw.x Paolo Giannozzi
[QE-users] Calculating kinetic energy along particular direction for each electron orbital Paolo Giannozzi
[QE-users] Execution error for qe_gpu Paolo Giannozzi
[QE-users] Running sub-routine v_of_rho Paolo Giannozzi
[QE-users] FFT order too large Paolo Giannozzi
[QE-users] Optimizing QE Install Paolo Giannozzi
[QE-users] vc-relax with PBE0 not converging Paolo Giannozzi
[QE-users] Unfold.x colormap (6.6) William Hewett
[QE-users] Unfold.x colormap (6.6) William Hewett
[QE-users] How to quess computational expenses for small organic molecular crystals (PBE0 functional) ... Michal Husak
[QE-users] percision of eigenvalues Zahra Khatibi
[QE-users] percision of eigenvalues Zahra Khatibi
[QE-users] Inconsistency between DOS and Band structure Tone Kokalj
[QE-users] crystal definition Tone Kokalj
[QE-users] crystal definition Tone Kokalj
[QE-users] QE + Wannier90 + problem with spn file Arena Konta
[QE-users] reflection-absorption IR spectra Michal Krompiec
[QE-users] reflection-absorption IR spectra Michal Krompiec
[QE-users] [De/hydrogenation] How can I get thermodynamic and activation parameters at some particular T and P using QE or other QE based codes Michal Krompiec
[QE-users] npool Ye Luo
[QE-users] Error in routine davcio (10): error while writing from file "./pwscf.wfc1" ABDELHAMID AIT M\'HID
[QE-users] Calculating kinetic energy along particular direction for each electron orbital Joshua Mann
[QE-users] Calculating kinetic energy along particular direction for each electron orbital Joshua Mann
[QE-users] Calculating kinetic energy along particular direction for each electron orbital Joshua Mann
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS Daniel Marchand
[QE-users] [SUSPECT ATTACHMENT REMOVED] Re: Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS Daniel Marchand
[QE-users] Error in routine cft_1z (3) stopped in DFTI_NUMBER_OF_TRANSFORMS Daniel Marchand
[QE-users] mechanical stability under pressure from phonons Nicola Marzari
[QE-users] "Re2: Convergence Issues?" Nicola Marzari
[QE-users] help Giuseppe Mattioli
[QE-users] convergence problem for a molecule Giuseppe Mattioli
[QE-users] How i can get correct band gap by GGA+U method ? Giuseppe Mattioli
[QE-users] vc-relax with PBE0 and QE6.7 Giuseppe Mattioli
[QE-users] vc-relax with PBE0 and QE6.7 Giuseppe Mattioli
[QE-users] crystal definition Husak Michal
[QE-users] [QE-GPU] computing force and stress - time cost Mohammad Moaddeli
[QE-users] [QE-GPU] computing force and stress - time cost Mohammad Moaddeli
[QE-users] [QE-GPU] computing force and stress - time cost Mohammad Moaddeli
[QE-users] "Re2: Convergence Issues?" Lucas Nicolás Lodeiro Moraga
[QE-users] How to calculate mechanical properties of polymers Omer Mutasim
[QE-users] Convergence Issues? Kazume Nishidate
[QE-users] Execution error for qe_gpu Anupriya Nyayban
[QE-users] Execution error for qe_gpu Anupriya Nyayban
[QE-users] Execution error for qe_gpu Anupriya Nyayban
[QE-users] How i can get correct band gap by GGA+U method ? Lorenzo Paulatto
[QE-users] Query about forc_conv_thr in relax or vc-relax calculation Lorenzo Paulatto
[QE-users] band structure with HSE functional Lorenzo Paulatto
[QE-users] Memory requirement for open_grid.x Lorenzo Paulatto
[QE-users] Large input files and pw.x Lorenzo Paulatto
[QE-users] vc-relax with PBE0 and QE6.7 Lorenzo Paulatto
[QE-users] Running sub-routine v_of_rho Lorenzo Paulatto
[QE-users] FFT order too large Lorenzo Paulatto
[QE-users] How to detect that QE is running in parallel Lorenzo Paulatto
[QE-users] How to quess computational expenses for small organic molecular crystals (PBE0 functional) ... Lorenzo Paulatto
[QE-users] Running sub-routine v_of_rho Lorenzo Paulatto
[QE-users] Regarding bands Calculation Lorenzo Paulatto
[QE-users] Optimizing QE Install Lorenzo Paulatto
[QE-users] dynamical matrix after restart Lorenzo Paulatto
[QE-users] QHA calculations Claudio A. Perottoni
[QE-users] Doubt regarding the k - points between scf and nscf singaravelan T R
[QE-users] Doubt regarding the k - points between scf and nscf singaravelan T R
[QE-users] Convergence with interstitials Tejas Ramakrishnan
[QE-users] Convergence with interstitials Tejas Ramakrishnan
[QE-users] vc-relax with PBE0 not converging Giovani Rech
[QE-users] Out of Memory on large available RAM for QE-GPU version Romero Molina, Sandra
[QE-users] Out of Memory on large available RAM for QE-GPU version Romero Molina, Sandra
[QE-users] convergence problem for a molecule Ilya Ryabinkin
[QE-users] help IBRAHIM SA'ADU
[QE-users] help SURAJIT SAMANTA
[QE-users] Calculate band structure for alloy SURAJIT SAMANTA
[QE-users] a problem related to the electric field calculations Rostami Samare
[QE-users] a problem related to the electric field calculations Rostami Samare
[QE-users] a problem related to the electric field calculations Rostami Samare
[QE-users] Optimizing QE Install Ari P Seitsonen
[QE-users] Energy for Cells of Different Charge Andrii Shyichuk
[QE-users] PwCond.x Segmentation fault Ankit Sirohi
[QE-users] pwcond input file request for graphene Ankit Sirohi
[QE-users] Running sub-routine v_of_rho Shivesh Sivakumar
[QE-users] Running sub-routine v_of_rho Shivesh Sivakumar
[QE-users] Running sub-routine v_of_rho Shivesh Sivakumar
[QE-users] Running sub-routine v_of_rho Shivesh Sivakumar
[QE-users] Question rgd. q grid for HSE calculations Shivesh Sivakumar
[QE-users] Doping Robert Stanton
[QE-users] Optimizing QE Install Robert Stanton
[QE-users] [QE-GPU] computing force and stress - time cost Iurii TIMROV
[QE-users] hp.x error in Cygwin64 Terminal Iurii TIMROV
[QE-users] GPU enabled QE not running Rahul Verma
[QE-users] Trouble installing the QE 6.6 with libxc-4.2.3 / libxc-3.0.1 Hien Vo
[QE-users] Temperature dependent enthalpy using Quantum Espresso Pooja Vyas
[QE-users] How to detect that QE is running in parallel Offermans Willem
[QE-users] npool Andrew Xu
[QE-users] npool Andrew Xu
[QE-users] Convergence with interstitials Mostafa Youssef
[QE-users] Finite electric field polarisation Mostafa Youssef
[QE-users] a problem related to the electric field calculations Mostafa Youssef
[QE-users] a problem related to the electric field calculations Mostafa Youssef
[QE-users] Convergence Issues? Stephen Zhang
[QE-users] "Re2: Convergence Issues?" Stephen Zhang
[QE-users] pwcond input file request for graphene hamed asadi
[QE-users] actual QE6.7 version released? jqhuang16b at imr.ac.cn
[QE-users] error in QE6.7: too many communicators jqhuang16b at imr.ac.cn
[QE-users] How i can get correct band gap by GGA+U method ? mohammed lamhani
[QE-users] crystal definition valeria arteaga muñiz
[QE-users] crystal definition valeria arteaga muñiz
[QE-users] QHA calculations henry odhiambo
[QE-users] band structure with HSE functional abd el ali el omrani
[QE-users] Doubt regarding the k - points between scf and nscf pboulet
[QE-users] Regarding nscf calculation Satyasiban Dash ph19d005
[QE-users] vc relax &cell namelist error Satyasiban Dash ph19d005
[QE-users] vc relax &cell namelist error Satyasiban Dash ph19d005
[QE-users] Doping Satyasiban Dash ph19d005
[QE-users] Doping Satyasiban Dash ph19d005
[QE-users] Regarding bands Calculation Satyasiban Dash ph19d005
[QE-users] Regarding bands Calculation Satyasiban Dash ph19d005
[QE-users] Regarding bands Calculation Satyasiban Dash ph19d005
[QE-users] dynamical matrix after restart Бунтов Евгений Александрович
[QE-users] Memory requirement for open_grid.x 朱玉俊
[QE-users] vc relax &cell namelist error 박민규
[QE-users] Discrepancy in matrix representations of symmetry between crystal and cartesian coordinates 박민규
[QE-users] Question marks (?) in band representations 박민규
[QE-users] Regarding bands Calculation 박민규
[QE-users] Convergence Issues? 박민규
[QE-users] Discrepancy in matrix representations of symmetry between crystal and cartesian coordinates 박민규
[QE-users] Inconsistency between DOS and Band structure 후신 부지드
[QE-users] hp.x errors in Cygwin64 Terminal 한현구
[QE-users] hp.x error in Cygwin64 Terminal 한현구
[QE-users] hp.x error in Cygwin64 Terminal 한현구

Last message date: Sun Jan 31 16:47:00 CET 2021
Archived on: Sun Jan 31 16:46:59 CET 2021

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