May 2019 Archives by author

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

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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