May 2019 Archives by subject

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Starting: Wed May 1 09:06:37 CEST 2019
Ending: Fri May 31 21:51:44 CEST 2019
Messages: 163

[QE-users] (no subject) Fabrizio Cossu
[QE-users] 2D band surface plot Oleksandr Motornyi
[QE-users] 2D band surface plot elchatz at auth.gr
[QE-users] 2D band surface plot Giovanni Cantele
[QE-users] 2nd order IFC for FM system jayangani ranasinghe
[QE-users] 2nd order IFC for FM system jayangani ranasinghe
[QE-users] Absorption spectra of a bulk material Vipul Shivaji Ghemud
[QE-users] Absorption spectra of a bulk material Timrov Iurii
[QE-users] Absorption spectra of a bulk material Vipul Shivaji Ghemud
[QE-users] Absorption spectra of a bulk material Timrov Iurii
[QE-users] Absorption spectra of a bulk material Timrov Iurii
[QE-users] Absorption spectra of a bulk material Vipul Shivaji Ghemud
[QE-users] Absorption spectra of a bulk material Timrov Iurii
[QE-users] Average.x Input in WorkFct_example Lance Kavalsky
[QE-users] Average.x Input in WorkFct_example Paolo Giannozzi
[QE-users] band calculation with constrained magnetization zahra saadat
[QE-users] bands namelist error Fabrizio Cossu
[QE-users] bands namelist error Paolo Giannozzi
[QE-users] bands namelist error Fabrizio Cossu
[QE-users] Berry phase for 2D at Finite Field Achintya Kumar
[QE-users] cell_dofree with BFGS relaxation Daniel Marchand
[QE-users] cell_dofree with BFGS relaxation Lorenzo Paulatto
[QE-users] cell_dofree with BFGS relaxation Daniel Marchand
[QE-users] Choosing convergence criteria for vc-relax Appleton, Robert J
[QE-users] Choosing convergence criteria for vc-relax Nicola Marzari
[QE-users] Choosing convergence criteria for vc-relax Michal Krompiec
[QE-users] Choosing convergence criteria for vc-relax Nicola Marzari
[QE-users] Choosing convergence criteria for vc-relax Michal Krompiec
[QE-users] convergence NOT achieved mehrdad zamzamian
[QE-users] convergence NOT achieved Giuseppe Mattioli
[QE-users] convergence NOT achieved Christoph Wolf
[QE-users] Convergence wrt. to cutoff: VdW vs. no VdW correction Christoph Wolf
[QE-users] Convergence wrt. to cutoff: VdW vs. no VdW correction Paolo Giannozzi
[QE-users] Convergence wrt. to cutoff: VdW vs. no VdW correction Fabrizio Cossu
[QE-users] Core wavefunction emin klc
[QE-users] Core wavefunction Lorenzo Paulatto
[QE-users] Difference between the two ultrasoft pseudopotentials file LU Hailin
[QE-users] Dos and Bands Shishir Timilsena
[QE-users] Dos and Bands Hari Paudyal
[QE-users] Electron and hole effective mass Chandraprakash Samariya
[QE-users] ELF for nc and ultrasoft pseudopotentials Максим Арсентьев
[QE-users] ELF for nc and ultrasoft pseudopotentials Paolo Giannozzi
[QE-users] ELF for ultrasoft and nc pseudopotentials Максим Арсентьев
[QE-users] ELF for ultrasoft and nc pseudopotentials Maxim Arsentev
[QE-users] Error in routine cegterg (5014): cannot allocate psi Ismail Ibrahim
[QE-users] Error in routine cegterg (5014): cannot allocate psi Paolo Giannozzi
[QE-users] Error while running ./run_example vipin kumar
[QE-users] Format of filp output file in bands.x elchatz at auth.gr
[QE-users] From bands input error #1 Michael Adventure Hopkins
[QE-users] From bands input error #1 Paolo Giannozzi
[QE-users] From bands input error #1 Michael Adventure Hopkins
[QE-users] Fwd: Error in routine checkallsym (3) Jyotirmoy Deb
[QE-users] Generating fractional charged hydrogen PPs Felix Mayr
[QE-users] Generating fractional charged hydrogen PPs Paolo Giannozzi
[QE-users] Generating fractional charged hydrogen PPs Will DeBenedetti
[QE-users] Generating fractional charged hydrogen PPs dv009200 at fh-muenster.de
[QE-users] Generating fractional charged hydrogen PPs Felix Mayr
[QE-users] GIPAW, SIGSEGV error Ivo Batistic
[QE-users] GIPAW, SIGSEGV error Davide Ceresoli
[QE-users] High-performance GUI software: Advance/NanoLabo 西原慧径
[QE-users] higher total energy in the last stage of vc-relax mehrdad zamzamian
[QE-users] higher total energy in the last stage of vc-relax Paolo Giannozzi
[QE-users] higher total energy in the last stage of vc-relax mehrdad zamzamian
[QE-users] higher total energy in the last stage of vc-relax Kevin May
[QE-users] higher total energy in the last stage of vc-relax mehrdad zamzamian
[QE-users] higher total energy in the last stage of vc-relax Kevin May
[QE-users] How to calculate the electron-phonon coupling as a function of phonon frequency? Zhibin Gao
[QE-users] How to explain the total megnetic moment is 1.00 bohr ？ satang
[QE-users] How to explain total magnetic moment is -1 μB satang
[QE-users] How to give magnitude of "lelfield" in berry phase calculation Achintya Kumar
[QE-users] HSE XC - mismatch between energy- and force-minimizing bond length for H2 and O2 Robert Wexler
[QE-users] HSE XC - mismatch between energy- and force-minimizing bond length for H2 and O2 Tobias Kloeffel
[QE-users] HSE XC - mismatch between energy- and force-minimizing bond length for H2 and O2 Robert Wexler
[QE-users] Inconsistency between DOS and Band structure Shishir Timilsena
[QE-users] In plane field in 2D materials Achintya Kumar
[QE-users] Intraband plasma frequency 周巍青
[QE-users] Intraband plasma frequency Nicola Marzari
[QE-users] L - ACE scf loop Infinite Lukas Razinkovas
[QE-users] L - ACE scf loop Infinite Lukas Razinkovas
[QE-users] L - ACE scf loop Infinite Paolo Giannozzi
[QE-users] L - ACE scf loop Infinite Lukas Razinkovas
[QE-users] L - ACE scf loop Infinite Pietro Delugas
[QE-users] L - ACE scf loop Infinite Lukas Razinkovas
[QE-users] L - ACE scf loop Infinite Lukas Razinkovas
[QE-users] Large input problem 刘泽世
[QE-users] Large input problem Paolo Giannozzi
[QE-users] NEB calculation path file Offermans Willem
[QE-users] Neb restart only working depending on prefix Ayestaran Latorre, Carlos
[QE-users] negative phonons in LiC6 when switching to GGA pps Михаил Петров
[QE-users] No plane waves found: running on too many processors? in NSCF Achintya Kumar
[QE-users] nppstr for 2D Sheet Achintya Kumar
[QE-users] Output files for ph.x Appleton, Robert J
[QE-users] Output files for ph.x Appleton, Robert J
[QE-users] Output files for ph.x Paolo Giannozzi
[QE-users] Oxygen PAW Pseudopotentials have 3d core electrons. Amreen Bano
[QE-users] Oxygen PAW Pseudopotentials have 3d core electrons. Paolo Giannozzi
[QE-users] Oxygen PAW Pseudopotentials have 3d core electrons. Amreen Bano
[QE-users] Oxygen PAW Pseudopotentials have 3d core electrons. Paolo Giannozzi
[QE-users] parallelization of pw.x Michal Krompiec
[QE-users] parallelization of pw.x Giuseppe Mattioli
[QE-users] parallelization of pw.x Pietro Delugas
[QE-users] parallelization of pw.x Michal Krompiec
[QE-users] plotting spin polarization with pp.x Michal Krompiec
[QE-users] plotting spin polarization with pp.x Giuseppe Mattioli
[QE-users] plotting spin polarization with pp.x Michal Krompiec
[QE-users] Problem in "all-electron valence charge density" maps in QE6.4.1 Shoaib Muhammad
[QE-users] Problem in "all-electron valence charge density" maps in QE6.4.1 Paolo Giannozzi
[QE-users] Problem in "all-electron valence charge density" mapsin QE6.4.1 Shoaib Muhammad
[QE-users] problem when run ph.x with assume_isolated='2D' jinlong.ma
[QE-users] pw.x -nt X, optimization at GGA and Hybrid calculations Lucas Nicolás Lodeiro Moraga
[QE-users] pw.x -nt X, optimization at GGA and Hybrid calculations Pietro Bonfa'
[QE-users] pw.x crashes with tefield/dipfield (libmkl scalapack) Christoph Wolf
[QE-users] pw.x stuck. H1 at GMAIL
[QE-users] pw.x stuck. Giuseppe Mattioli
[QE-users] pw.x stuck. H1 at GMAIL
[QE-users] pw.x stuck. Giuseppe Mattioli
[QE-users] pw.x stuck. Hud Wahab
[QE-users] pw.x stuck. Oleksandr Motornyi
[QE-users] pw.x stuck. Giuseppe Mattioli
[QE-users] pw.x stuck. Hud Wahab
[QE-users] Question regarding mixing of PBE and PBESOL PP Yeon, Jejoon
[QE-users] Question regarding mixing of PBE and PBESOL PP Paolo Giannozzi
[QE-users] Question regarding mixing of PBE and PBESOL PP Holzwarth, Natalie
[QE-users] Question regarding mixing of PBE and PBESOL PP Yeon, Jejoon
[QE-users] Question regarding mixing of PBE and PBESOL PP Nicola Marzari
[QE-users] RE1: Pressure difference from the vc-relax and SCF Lucas Nicolás Lodeiro Moraga
[QE-users] Relaxation of CaCO3 Hassan Ahmed Mohammed
[QE-users] Relaxation of CaCO3 Pietro Davide Delugas
[QE-users] Relaxation of CaCO3 Hassan Ahmed Mohammed
[QE-users] Relaxation of CaCO3 Pietro Davide Delugas
[QE-users] restarting issues Mauricio Rincón Bonilla
[QE-users] Restart in hibrid calculations Lucas Nicolás Lodeiro Moraga
[QE-users] Restart in hibrid calculations Paolo Giannozzi
[QE-users] Restart qe6.4.1 MD-run starting from qe6.3 files. Bogdan Yavorskyy
[QE-users] TDDFT calculation on an open shell system Rao,Rishi
[QE-users] TDDFT calculation on an open shell system Giuseppe Mattioli
[QE-users] The magnetic moment is -1 bohr, how to explain it ? satang
[QE-users] Three-dimensional plot of a band structure Arena Konta
[QE-users] Three-dimensional plot of a band structure Lorenzo Paulatto
[QE-users] Three-dimensional plot of a band structure Reza Shojaei
[QE-users] Three-dimensional plot of a band structure elchatz at auth.gr
[QE-users] unknown cell_dofree ibrav error while vc-relax Yeon, Jejoon
[QE-users] unknown cell_dofree ibrav error while vc-relax Paolo Giannozzi
[QE-users] use of range-separated CAM-QTP-01 functional Zack Windom
[QE-users] use of range-separated CAM-QTP-01 functional Paolo Giannozzi
[QE-users] USPP-GGA mehrdad zamzamian
[QE-users] USPP-GGA Will DeBenedetti
[QE-users] USPP-GGA Giuseppe Mattioli
[QE-users] vacancy formation energy mehrdad zamzamian
[QE-users] vacancy formation energy Giuseppe Mattioli
[QE-users] vacancy formation energy mehrdad zamzamian
[QE-users] vacancy formation energy Giuseppe Mattioli
[QE-users] vacancy formation energy mehrdad zamzamian
[QE-users] vc-relax Sabike Ghasemi
[QE-users] vc-relax Giovani Rech
[QE-users] vc-relax Sabike Ghasemi
[QE-users] vc-relax Lorenzo Paulatto
[QE-users] vc-relax Paolo Giannozzi
[QE-users] VDW-DF-OBK8 functional Lucas Nicolás Lodeiro Moraga
[QE-users] VDW-DF-OBK8 functional Paolo Giannozzi
[QE-users] wavefunction in SOC calculation Sujith N.S.
[QE-users] XC functional Offermans Willem
[QE-users] XC functional Giuseppe Mattioli

Last message date: Fri May 31 21:51:44 CEST 2019
Archived on: Fri May 31 21:52:08 CEST 2019

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