February 2020 Archives by author
Starting: Sat Feb 1 11:11:12 CET 2020
Ending: Sat Feb 29 18:16:32 CET 2020
Messages: 151
- [QE-users] How to plot the fat bands
Abhijeet Jaysingrao Kale (P18PH001)
- [QE-users] Negative frequencies in Phonon dispersion of PdS2 bilayers
Sohail Ahmad
- [QE-users] Solving problem of split atoms and Wanniers in Quantum Espresso
Iman Ahmadabadi
- [QE-users] Does anyone know how to calculate the DOS projected onto a spherical region from the center of an atom, and the DOS projected onto a Bader region?
Marcelo Albuquerque
- [QE-users] error opening xml data file
Eesha Sanjay Andharia
- [QE-users] [EXT] Question about parabolic correction method in Environ
Andreussi, Oliviero
- [QE-users] [EXT] Question about parabolic correction method in Environ (Andreussi, Oliviero)
Andreussi, Oliviero
- [QE-users] Computer Hardware Question
Appleton, Robert J
- [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card
Hooman Yaghoobnejad Asl
- [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card
Hooman Yaghoobnejad Asl
- [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card
Hooman Yaghoobnejad Asl
- [QE-users] how to calculate Band gap in BURAI a GUI OF QUANTUM ESPRESSO
Muhammad Ayub
- [QE-users] Phonon calculation stopping without error
Sayan Banerjee
- [QE-users] forcing cubic symmetry for a slab
Julien Barbaud
- [QE-users] Counting Basis Functions
Stefano Baroni
- [QE-users] More Questions About SCF "Atom Charges"
Victor Bermudez
- [QE-users] Disable final scf cycle in vc-relax
Bidault, Xavier
- [QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed
Pietro Bonfa
- [QE-users] Issue on LDA+U test calculation on Gd
Giovanni Cantele
- [QE-users] forcing cubic symmetry for a slab
José Carlos Conesa Cegarra
- [QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed
Kefan Chen
- [QE-users] Incorrect heat of formation obtained for FeSi(NaCl structure) relaxation
Kefan Chen
- [QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U
Kefan Chen
- [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)
Vivek Christhunathan
- [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)
Vivek Christhunathan
- [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)
Vivek Christhunathan
- [QE-users] Counting Basis Functions
Ben Comer
- [QE-users] Counting Basis Functions
Ben Comer
- [QE-users] error: could not find namelist &cell
Cuocci Corrado
- [QE-users] Issue on LDA+U test calculation on Gd
Andrea Dal Corso
- [QE-users] Adding a new element for LDA+U jobs
Reinaldo Pis Diez
- [QE-users] Adding a new element for LDA+U jobs
Reinaldo Pis Diez
- [QE-users] SCAN0 in qe6.3 6.4 6.5
Fabrizio Ferrari
- [QE-users] error: could not find namelist &cell
Andrea Ferretti
- [QE-users] How to plot the fat bands
Guido Fratesi
- [QE-users] Nanorod or nanowire electron/hole wave functions
Aaron Friesz
- [QE-users] How to separate the spin-up and spin-down electronic band structure?
Zhibin GAO
- [QE-users] How to separate the spin-up and spin-down electronic band structure?
Zhibin GAO
- [QE-users] Elastic_constant calculations for supercell using thermo_pw.x
Shiferaw Gadisa
- [QE-users] using q2r.x without "fildyn"0
Paolo Giannozzi
- [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests
Paolo Giannozzi
- [QE-users] Energy calculation terminates by itself
Paolo Giannozzi
- [QE-users] Energy calculation terminates by itself
Paolo Giannozzi
- [QE-users] Energy calculation terminates by itself
Paolo Giannozzi
- [QE-users] Disable final scf cycle in vc-relax
Paolo Giannozzi
- [QE-users] Software development position in IOM-CNR, Trieste
Paolo Giannozzi
- [QE-users] Computer Hardware Question
Paolo Giannozzi
- [QE-users] Convergence to an AFM ground state
Paolo Giannozzi
- [QE-users] [QE-GPU]QE-GPU 6.5a1 configuration failed
Paolo Giannozzi
- [QE-users] PBS script and tmp stogage
Paolo Giannozzi
- [QE-users] PBS script and tmp stogage
Paolo Giannozzi
- [QE-users] More Questions About SCF "Atom Charges"
Paolo Giannozzi
- [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card
Paolo Giannozzi
- [QE-users] Building QE 6.5 with MKL static link
Paolo Giannozzi
- [QE-users] error opening xml data file
Paolo Giannozzi
- [QE-users] QE calculation stops abruptly at same point with no error
Paolo Giannozzi
- [QE-users] Parallelizing QE/SternheimerGW Germanium
Paolo Giannozzi
- [QE-users] Counting Basis Functions
Stefano de Gironcoli
- [QE-users] Convergence to an AFM ground state
David Guzman
- [QE-users] Convergence to an AFM ground state
David Guzman
- [QE-users] Parity Eigenvalue
David Guzman
- [QE-users] pw error
janardhan H.L.
- [QE-users] PBS script and tmp stogage
janardhan H.L.
- [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card
Manu Hegde
- [QE-users] Building QE 6.5 with MKL static link
Caleb Ho
- [QE-users] Building QE 6.5 with MKL static link
Caleb Ho
- [QE-users] Issue on LDA+U test calculation on Gd
Timrov Iurii
- [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)
Timrov Iurii
- [QE-users] How to determine hubbard_u and hubbard_alpha on DFT+U
Timrov Iurii
- [QE-users] non-convergency of DFPT+U calculation
Timrov Iurii
- [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)
Timrov Iurii
- [QE-users] Reg- Absorption spectrum using TDDFPT (turbo_davidson.x, turbo_lanczos.x and epsilon.x)
Timrov Iurii
- [QE-users] non-convergency of DFPT+U calculation
Timrov Iurii
- [QE-users] non-convergency of DFPT+U calculation
Timrov Iurii
- [QE-users] non-convergency of DFPT+U calculation
Timrov Iurii
- [QE-users] Missing Hubbard atoms from ATOMIC_POSITIONS card
Timrov Iurii
- [QE-users] Adding a new element for LDA+U jobs
Timrov Iurii
- [QE-users] relaxation under the external saw-like electrical potential
Sahar Izadi
- [QE-users] How to Calculate band gap in BURAI a GUI of QUANTUM ESPRESSO?
Mubeen Jamal
- [QE-users] Convergence to an AFM ground state
Daniel Kaplan
- [QE-users] Convergence to an AFM ground state
Daniel Kaplan
- [QE-users] Convergence to an AFM ground state
Daniel Kaplan
- [QE-users] wrong # of atomic wfcs?
Poonam Kaushik
- [QE-users] Wannier orthogonalization failed on k-points
Poonam Kaushik
- [QE-users] Error when using wannier_ham.x for NiO
Poonam Kaushik
- [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests
Tobias Kloeffel
- [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests
Tobias Kloeffel
- [QE-users] Question about parabolic correction method in Environ
Li, Bingxin
- [QE-users] [EXT] Question about parabolic correction method in Environ (Andreussi, Oliviero)
Li, Bingxin
- [QE-users] [PROVENANCE INTERNET] Issue with Fermi energies during a nscf calculation withSOC
LE-LAURENT Ludovic
- [QE-users] magnetic or non-magnetic?
Matthew Marcus
- [QE-users] Convergence to an AFM ground state
Nicola Marzari
- [QE-users] Issue on LDA+U test calculation on Gd
Nicola Marzari
- [QE-users] Psi-k 2020 (EPFL, 14-17 Sep 2020)
Nicola Marzari
- [QE-users] non-convergency of DFPT+U calculation
Merlin Meheut
- [QE-users] non-convergency of DFPT+U calculation
Merlin Meheut
- [QE-users] non-convergency of DFPT+U calculation
Merlin Meheut
- [QE-users] Running job parallely on all nodes
Mohammad Moaddeli
- [QE-users] What's representation 0 in ph.x?
Marzari Nicola
- [QE-users] C3 symm
Aleksandra Oranskaia
- [QE-users] Disable final scf cycle in vc-relax
Lorenzo Paulatto
- [QE-users] error: could not find namelist &cell
Lorenzo Paulatto
- [QE-users] What's representation 0 in ph.x?
Lorenzo Paulatto
- [QE-users] What's representation 0 in ph.x?
Lorenzo Paulatto
- [QE-users] C3 symm
Lorenzo Paulatto
- [QE-users] use of blas&lapack from amd-optimized libflame 2.1 causes test failures in epw tests
Evgeny Permyakov
- [QE-users] Disable final scf cycle in vc-relax
Malte Sachs
- [QE-users] Disable final scf cycle in vc-relax
Malte Sachs
- [QE-users] How to Calculate band gap in BURAI a GUI of QUANTUM ESPRESSO?
Dr. Muhammad Jawwad Saif
- [QE-users] error opening xml data file
Akanksha Ashok Sangolkar
- [QE-users] pw error
Sansotta, Stefano
- [QE-users] Advices on ralaxing perovskite supercells
Luiz Gustavo Davanse da Silveira
- [QE-users] QE calculation stops abruptly at 'CG style diagonalization'
Shivesh Sivakumar
- [QE-users] QE calculation stops abruptly at same point with no error
Shivesh Sivakumar
- [QE-users] Reg. convergence of calculation using hp.x
Soumyadeep
- [QE-users] Number of kpoints for wannier90 calculation
Soumyadeep
- [QE-users] e-p coupling
Bharat Thapa
- [QE-users] Fortran runtime error in lambda.x calculation
Bharat Thapa
- [QE-users] matdyn.modes phonon eigenvectors unit
Andrea Urru
- [QE-users] How to use VCA to implement doping of an intercalant Cu atom
Obinna Uzoh
- [QE-users] Energy calculation terminates by itself
Pooja Vyas
- [QE-users] Energy calculation terminates by itself
Pooja Vyas
- [QE-users] Energy calculation terminates by itself
Pooja Vyas
- [QE-users] Energy calculation terminates by itself
Pooja Vyas
- [QE-users] Running job parallely on all nodes
Pooja Vyas
- [QE-users] thermo_pw
Pooja Vyas
- [QE-users] Error in thermo_pw
Pooja Vyas
- [QE-users] how to study adsorption energy
Weitzner, Stephen Eric
- [QE-users] SCAN0 in qe6.3 6.4 6.5
Chunyi Zhang
- [QE-users] PBS script and tmp stogage
alberto
- [QE-users] Fwd: PBS script and tmp stogage
alberto
- [QE-users] Utility to view the charge density file
barunachalam
- [QE-users] bands.x and plotbands.x
cloun
- [QE-users] What's representation 0 in ph.x?
ykhuang at dicp.ac.cn
- [QE-users] SternheimerGW Output
grayj6
- [QE-users] Parallelizing QE/SternheimerGW Germanium
grayj6
- [QE-users] Parallelizing QE/SternheimerGW Germanium
grayj6
- [QE-users] Number of kpoints for wannier90 calculation
kagdada hardik
- [QE-users] Number of kpoints for wannier90 calculation
kagdada hardik
- [QE-users] Band projected DOS
Christian helman
- [QE-users] Compilation of QE v6.5 using libxc-4.3.4
arini kar
- [QE-users] speed up the phonon calculation of large cells
sha.liu
- [QE-users] using q2r.x without "fildyn"0
samira sheykhi
- [QE-users] using q2r.x without "fildyn"0
samira sheykhi
- [QE-users] how to use finite displacement method fd.x
wangshaofeng
- [QE-users] What's representation 0 in ph.x?
ykhuang
- [QE-users] What's representation 0 in ph.x?
ykhuang
- [QE-users] What's representation 0 in ph.x?
ykhuang
- [QE-users] What's representation 0 in ph.x?
ykhuang
- [QE-users] What's representation 0 in ph.x?
ykhuang
- [QE-users] how to study adsorption energy
劉芸瑄
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Sat Feb 29 18:16:32 CET 2020
Archived on: Sat Feb 29 18:14:44 CET 2020
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