February 2021 Archives by date

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Starting: Mon Feb 1 05:00:20 CET 2021
Ending: Sun Feb 28 08:56:55 CET 2021
Messages: 161

• [QE-users] stress with spin-polarization for meta-GGA   Karoly Nemeth
• [QE-users] About VDW potential   柯莫
• [QE-users] About VDW potential   Hemant Verma (M19PH015)
• [QE-users] About VDW potential   Giuseppe Mattioli
• [QE-users] q2r error   Hang Hu
• [QE-users] q2r error   Paolo Giannozzi
• [QE-users] About VDW potential   Paolo Giannozzi
• [QE-users] Question rgd. q grid for HSE calculations   Shivesh Sivakumar
• [QE-users] Convergence with interstitials   Tejas Ramakrishnan
• [QE-users] Convergence with interstitials   Mostafa Youssef
• [QE-users] Convergence with interstitials   Tejas Ramakrishnan
• [QE-users] Best Choice   nader ahmadvand
• [QE-users] Question rgd. q grid for HSE calculations   Giuseppe Mattioli
• [QE-users] Convergence prblm   Satyasiban Dash ph19d005
• [QE-users] Relax calculation of strontium hexaferrite using QE   Dr. SUNIL KUMAR
• [QE-users] Relax calculation of strontium hexaferrite using QE   Marcelo Albuquerque
• [QE-users] Convergence with interstitials   Mostafa Youssef
• [QE-users] vc-relax with PBE0 not converging   Bidault, Xavier
• [QE-users] Convergence with interstitials   Tejas Ramakrishnan
• [QE-users] Question rgd. q grid for HSE calculations   Shivesh Sivakumar
• [QE-users] [SUSPECT ATTACHMENT REMOVED] anomalous (perahps) crash of fs.x   patrizio.graziosi at cnr.it
• [QE-users] crash of fs.x   patrizio.graziosi at cnr.it
• [QE-users] crash of fs.x   Husak Michal
• [QE-users] crash of fs.x   Paolo Giannozzi
• [QE-users] Pseudopotential created by ld1.x error: Error in arraytorealdp Too few elements found   Elio Physics
• [QE-users] Pseudopotential created by ld1.x error: Error inarraytorealdp Too few elements found   Pietro Delugas
• [QE-users] crash of fs.x   patrizio.graziosi at cnr.it
• [QE-users] crash of fs.x   Paolo Giannozzi
• [QE-users] crash of fs.x   patrizio.graziosi at cnr.it
• [QE-users] scf error   Satyasiban Dash ph19d005
• [QE-users] crash of fs.x   patrizio.graziosi at cnr.it
• [QE-users] crash of fs.x   Paolo Giannozzi
• [QE-users] Iteration, nstep and multiple convergence   Hemant Verma (M19PH015)
• [QE-users] Relax calculation of strontium hexaferrite using QE   ABDELHAMID AIT M\'HID
• [QE-users] Iteration, nstep and multiple convergence   Lorenzo Paulatto
• [QE-users] Relax calculation of strontium hexaferrite using QE   Paolo Giannozzi
• [QE-users] Relax calculation of strontium hexaferrite using QE   Lorenzo Paulatto
• [QE-users] Relax calculation of strontium hexaferrite using QE   Dr. SUNIL KUMAR
• [QE-users] Iteration, nstep and multiple convergence   Hemant Verma (M19PH015)
• [QE-users] Iteration, nstep and multiple convergence   Lorenzo Paulatto
• [QE-users] Converging SCF for adsorbed molecules with EXX   Guido Fratesi
• [QE-users] ld1.x pseudopotential error: ""Error in arraytorealdp Too few elements found"   Elio Physics
• [QE-users] users Digest, Vol 163, Issue 5   Mayuri Bora
• [QE-users] users Digest, Vol 163, Issue 5   Lorenzo Paulatto
• [QE-users] users Digest, Vol 163, Issue 5   Paolo Giannozzi
• [QE-users] users Digest, Vol 163, Issue 5   Lorenzo Paulatto
• [QE-users] users Digest, Vol 163, Issue 5   Paolo Giannozzi
• [QE-users] users Digest, Vol 163, Issue 5   Paolo Giannozzi
• [QE-users] Regarding internal error In points in nscf calculations   SOUMYAKANTA PANDA
• [QE-users] atomic code: writing the local l-dependent potentials   Mahmoud Payami Shabestari
• [QE-users] Atomic code: writing the l-dependent pseudopotentials   Mahmoud Payami Shabestari
• [QE-users] Atomic code: writing the l-dependent pseudopotentials   Davide Ceresoli
• [QE-users] Segmentation fault while executing ph.x   Arka Prava Sarkar
• [QE-users] Segmentation fault while executing ph.x   Paolo Giannozzi
• [QE-users] Segmentation fault while executing ph.x   Arka Prava Sarkar
• [QE-users] Atomic code: writing the l-dependent pseudopotentials   Mahmoud Payami Shabestari
• [QE-users] Segmentation fault while executing ph.x   Paolo Giannozzi
• [QE-users] Regarding internal error In points in nscf calculations   Paolo Giannozzi
• [QE-users] Too many bands are not converged   Reem Abdel-Kader Ibrahim
• [QE-users] QE GPU Version - Error in SCF Calculations   Jatin Kashyap
• [QE-users] Too many bands are not converged   Lorenzo Paulatto
• [QE-users] QE GPU Version - Error in SCF Calculations   Giuseppe Mattioli
• [QE-users] S matrix convergence   Satyasiban Dash ph19d005
• [QE-users] oxidation state of the Mn-atom   OUKAHOU SAID
• [QE-users] oxidation state of the Mn-atom   Offermans Willem
• [QE-users] oxidation state of the Mn-atom   Nicola Marzari
• [QE-users] External parameters for libxc functionals   Hien Vo
• [QE-users] External parameters for libxc functionals   Fabrizio Ferrari
• [QE-users] oxidation state of the Mn-atom   Terry Frankcombe
• [QE-users] bad band number error in epsilon calculation   hamed asadi
• [QE-users] Error in occupation factor calculation using epsilon.x   Soumyadeep
• [QE-users] spin constant coupling for Ti atom   taoufik espresso
• [QE-users] vc-relax with PBE0 not converging   Bidault, Xavier
• [QE-users] vc-relax with PBE0 not converging   Paolo Giannozzi
• [QE-users] vc-relax and temperature   Sergey Lisenkov
• [QE-users] Appropriate wavefunction cutoff   Hadibandhu Moharana
• [QE-users] Appropriate wavefunction cutoff   SOUMYAKANTA PANDA
• [QE-users] Appropriate wavefunction cutoff   Nicola Marzari
• [QE-users] vc-relax with PBE0 not converging   Paolo Giannozzi
• [QE-users] k-points parallelization very slow   Christoph Wolf
• [QE-users] vc-relax and temperature   Zeeshan Ahmad
• [QE-users] k-points parallelization very slow   Paolo Giannozzi
• [QE-users] Calculations converged in QE - 6.0 version is not converging in QE-6.7max version - Reg   singaravelan T R
• [QE-users] Calculations converged in QE - 6.0 version is not converging in QE-6.7max version - Reg   Lorenzo Paulatto
• [QE-users] Regarding calculation of Deformation potential of 3D cubic CH3NH3PbI3 material   Sandeep Hundal
• [QE-users] error with qe 6.5   José Carlos Conesa Cegarra
• [QE-users] error with qe 6.5   Paolo Giannozzi
• [QE-users] Fwd: error with qe 6.5   José Carlos Conesa Cegarra
• [QE-users] Fwd: error with qe 6.5   Paolo Giannozzi
• [QE-users] Linear Response and TD-DFPT   Lucas Nicolás Lodeiro Moraga
• [QE-users] Installing Quantum-Espresso on Cluster running Scientific Linux (Red-Hat Derivative)   Syed Zain Mehmood Bukhari
• [QE-users] Too many bands are not converged   Reem Abdel-Kader Ibrahim
• [QE-users] Linear Response and TD-DFPT   Giuseppe Mattioli
• [QE-users] Installing Quantum-Espresso on Cluster running Scientific Linux (Red-Hat Derivative)   Paolo Giannozzi
• [QE-users] Fwd: error with qe 6.5   José Carlos Conesa Cegarra
• [QE-users] Fwd: error with qe 6.5   Claudio A. Perottoni
• [QE-users] Fwd: error with qe 6.5   Giuseppe Mattioli
• [QE-users] Fwd: error with qe 6.5   José Carlos Conesa Cegarra
• [QE-users] Error in routine cdiaghg (1): problems computing cholesky   Bhumika Longakshi
• [QE-users] Error in routine cdiaghg (1): problems computing cholesky   Robert Stanton
• [QE-users] Error in routine cdiaghg (1): problems computing cholesky   Arka Prava Sarkar
• [QE-users] Error in routine cdiaghg (1): problems computing cholesky   Bhumika Longakshi
• [QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?   Stephen Zhang
• [QE-users] Error in routine cdiaghg (1): problems computing cholesky   Paolo Giannozzi
• [QE-users] qe-6.4.1-qmcpack vs qe-6.7 Performace?   Paolo Giannozzi
• [QE-users] Error in routine cdiaghg (1): problems computing cholesky   Lorenzo Paulatto
• [QE-users] KS eigenvalues   taoufik espresso
• [QE-users] KS eigenvalues   Stefano Baroni
• [QE-users] users Digest, Vol 163, Issue 15   taoufik espresso
• [QE-users] Error when manually restarting neb calculation   Cheong, Oskar
• [QE-users] Error reading attribute index:   Hari Paudyal
• [QE-users] error message: segmentation fault - invalid memory reference.   Мищенко В.Н.
• [QE-users] Error in occupation factor calculation using epsilon.x   Paolo Giannozzi
• [QE-users] Error reading attribute index:   Paolo Giannozzi
• [QE-users] [External Email] Re: Error reading attribute index:   Hari Paudyal
• [QE-users] error message: segmentation fault - invalid memory reference.   Paolo Giannozzi
• [QE-users] Error in mpirun with gpu accelertated version of QE   Savy B
• [QE-users] A DFPT equation   Andrew Xu
• [QE-users] workaround for projwfc with SG15 ONCV   Zeeshan Ahmad
• [QE-users] workaround for projwfc with SG15 ONCV   Lorenzo Paulatto
• [QE-users] workaround for projwfc with SG15 ONCV   Paolo Giannozzi
• [QE-users] Variable for Hamiltonian without exact-exchange   Andrew Xu
• [QE-users] A DFPT equation   Paolo Giannozzi
• [QE-users] Variable for Hamiltonian without exact-exchange   Paolo Giannozzi
• [QE-users] DFT+U and metastable states   Mahmoud Payami Shabestari
• [QE-users] error in routine read_conf_from_file   Mehboob Alam
• [QE-users] workaround for projwfc with SG15 ONCV   Zeeshan Ahmad
• [QE-users] Variable for Hamiltonian without exact-exchange   Andrew Xu
• [QE-users] error in routine read_conf_from_file   Paolo Giannozzi
• [QE-users] A DFPT equation   Andrew Xu
• [QE-users] DFT+U and metastable states   Mahmoud Payami Shabestari
• [QE-users] HOMO is higher than LUMO   Mahmoud Payami Shabestari
• [QE-users] HOMO is higher than LUMO   Lorenzo Paulatto
• [QE-users] error in routine read_conf_from_file   Mehboob Alam
• [QE-users] HOMO is higher than LUMO   Mahmoud Payami Shabestari
• [QE-users] spin constant   taoufik espresso
• [QE-users] spin constant   Stefano Baroni
• [QE-users] spin constant   BARRETEAU Cyrille
• [QE-users] using charge density from file or not ; bad behavior   Sergey Lisenkov
• [QE-users] Adsorption energy between charged slab + anion   Nam Tran
• [QE-users] Adsorption energy between charged slab + anion   Stefano Baroni
• [QE-users] Adsorption energy between charged slab + anion   Giuseppe Mattioli
• [QE-users] Adsorption energy between charged slab + anion   Nam Tran
• [QE-users] users Digest, Vol 163, Issue 22   taoufik espresso
• [QE-users] Adsorption energy between charged slab + anion   Marcelo Albuquerque
• [QE-users] Preconditioner   Andrew Xu
• [QE-users] Adsorption energy between charged slab + anion   Kazume NISHIDATE
• [QE-users] Adsorption energy between charged slab + anion   Stefano Baroni
• [QE-users] Questions about work function of metals in water(implicit water)   Li, Bingxin
• [QE-users] Adsorption energy between charged slab + anion   Kazume NISHIDATE
• [QE-users] Preconditioner   Lorenzo Paulatto
• [QE-users] using charge density from file or not ; bad behavior   Paolo Giannozzi
• [QE-users] error in routine read_conf_from_file   Paolo Giannozzi
• [QE-users] Preconditioner   Andrew Xu
• [QE-users] [EXT] Questions about work function of metals in water(implicit water)   Andreussi, Oliviero
• [QE-users] Post-processing file from tddfpt: Fortran runtime error: Bad real number in item 2 of list input   ykhuang at dicp.ac.cn
• [QE-users] Post-processing file from tddfpt: Fortran runtime error: Bad real number in item 2 of list input   Paolo Giannozzi
• [QE-users] APPLYING ELECTRIC FIELD USING MODERN THEORY OF POLARIZATION   Musa Hussien
• [QE-users] Post-processing file from tddfpt: Fortran runtime error: Bad real number in item 2 of list input   ykhuang at dicp.ac.cn
• [QE-users] problem with pw.x   Rutika Savaliya
• [QE-users] problem with pw.x   Lorenzo Paulatto

Last message date: Sun Feb 28 08:56:55 CET 2021
Archived on: Sun Feb 28 08:56:23 CET 2021

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