November 2021 Archives by author

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Starting: Mon Nov 1 01:18:55 CET 2021
Ending: Tue Nov 30 23:28:24 CET 2021
Messages: 199

[QE-users] melting and quenching rate in AIMD RAJNEESH CHAURASIYA (P16PH001)
[QE-users] [EXT] Re: SMEARING creating segmentation fault Andreussi, Oliviero
[QE-users] [EXT] Re: SMEARING creating segmentation fault Andreussi, Oliviero
[QE-users] Splitting Hubbard U directory question Vahid Askarpour
[QE-users] Splitting Hubbard U directory question Vahid Askarpour
[QE-users] Splitting Hubbard U directory question Vahid Askarpour
[QE-users] negative moment in output for a ferromagnetic input file MANISHA BANSAL
[QE-users] occupation in biological molecules and band gap Stefano Baroni
[QE-users] How to improve the values calculated using QE? Stefano Baroni
[QE-users] How to improve the values calculated using QE? Stefano Baroni
[QE-users] Density of states and Volume Stefano Baroni
[QE-users] Need some suggestion regarding the band gap issue of Fe3O4 Dr. K. C. Bhamu
[QE-users] FFT grid error with DFT+U+V Dr. K. C. Bhamu
[QE-users] Need some suggestion regarding the band gap issue of Fe3O4 Dr. K. C. Bhamu
[QE-users] FFT grid error with DFT+U+V Dr. K. C. Bhamu
[QE-users] error while creating HP directory Dr. K. C. Bhamu
[QE-users] Need some comments on my U+V values obtained using self-consistently Dr. K. C. Bhamu
[QE-users] Need some comments on my U+V values obtained using self-consistently Dr. K. C. Bhamu
[QE-users] Need some comments on my U+V values obtained using self-consistently Dr. K. C. Bhamu
[QE-users] Query for skip_type and equiv_type for DFT+U+V Dr. K. C. Bhamu
[QE-users] Query for skip_type and equiv_type for DFT+U+V Dr. K. C. Bhamu
[QE-users] Query for skip_type and equiv_type for DFT+U+V Dr. K. C. Bhamu
[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation Dr. K. C. Bhamu
[QE-users] Convergence issue in HP code with nbnd Dr. K. C. Bhamu
[QE-users] Systematic failure of PAW PP testing Chiara Biz
[QE-users] orbital character order with spin-orbit coupling Thomas Brumme
[QE-users] dos.x does not show all the bands Sergei Butorin
[QE-users] dos.x does not show all the bands Sergei Butorin
[QE-users] dos.x does not show all the bands Sergei Butorin
[QE-users] Density of states and Volume Giovanni Cantele
[QE-users] Density of states and Volume Giovanni Cantele
[QE-users] Density of states and Volume Giovanni Cantele
[QE-users] Local Density of state LEUNG Clarence
[QE-users] relax does not converge LEUNG Clarence
[QE-users] relax does not converge LEUNG Clarence
[QE-users] Temperature dependent Fermi level LEUNG Clarence
[QE-users] Regarding U in self-consistant and site dependent Matteo Cococcioni
[QE-users] Error in routine cdiaghg problems computing cholesky (Lucian D. Filip) Anish Das
[QE-users] convergence not achieved after 100 iterations (anita gemmy) Anish Das
[QE-users] Regarding U in self-consistant and site dependent Anish Das
[QE-users] [QE-GPU] Ylm out of bounds Pietro Davide Delugas
[QE-users] info about setting celldm Pietro Davide Delugas
[QE-users] atomic code Ver 6.2.2 Pietro Davide Delugas
[QE-users] BEEF-vdW, RISM and nspin = 2: large energy fluctuations Tom Demeyere
[QE-users] BEEF-vdW, RISM and nspin = 2: large energy fluctuations Tom Demeyere
[QE-users] Error in routine cdiaghg problems computing cholesky Lucian D. Filip
[QE-users] QE in GCP with Kubernetes Oliver Generalao
[QE-users] [QE-GPU] Disable GPU acceleration for some calculations Oliver Generalao
[QE-users] SMEARING creating segmentation fault Oliver Generalao
[QE-users] unable to detect correct symmetry operation Paolo Giannozzi
[QE-users] unable to detect correct symmetry operation Paolo Giannozzi
[QE-users] An error "q not allowed" when running q2r.x Paolo Giannozzi
[QE-users] Projwfc | Cannot project on zero atomic wavefunctions Paolo Giannozzi
[QE-users] Hubbard U+V for a large system Paolo Giannozzi
[QE-users] dos.x does not show all the bands Paolo Giannozzi
[QE-users] dos.x does not show all the bands Paolo Giannozzi
[QE-users] BEEF-vdW, RISM and nspin = 2: large energy fluctuations Paolo Giannozzi
[QE-users] DFPT third order force constants Paolo Giannozzi
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Paolo Giannozzi
[QE-users] volume optimization Paolo Giannozzi
[QE-users] [QE-GPU] Disable GPU acceleration for some calculations Paolo Giannozzi
[QE-users] [QE-Users] Phonon Calculation Failed to read xml file Glenna, Drew (glen3534 at vandals.uidaho.edu)
[QE-users] absence of DOS above Fermi level Tarek Hammad
[QE-users] [External Email] absence of DOS above Fermi level Tarek Hammad
[QE-users] [External Email] absence of DOS above Fermi level Tarek Hammad
[QE-users] DFPT third order force constants Axel Felix Huebner
[QE-users] Need some comments on my U+V values obtained using self-consistently Niharika Joshi
[QE-users] DFT relaxation steps Dr. SUNIL KUMAR
[QE-users] PP calculations do not produce 3D xsf format Tone Kokalj
[QE-users] occupation in biological molecules and band gap Sonu Kumar
[QE-users] An error "q not allowed" when running q2r.x Ashis Kundu
[QE-users] Projwfc | Cannot project on zero atomic wavefunctions Jibiao Li
[QE-users] PP calculations do not produce 3D xsf format Jibiao Li
[QE-users] [QE-developers] Inquiry: Quantum Espresso Nicola Marzari
[QE-users] How to improve the values calculated using QE? Nicola Marzari
[QE-users] How to improve the values calculated using QE? Nicola Marzari
[QE-users] How to improve the values calculated using QE? Nicola Marzari
[QE-users] Oscillating volume in VC-MD Nicola Marzari
[QE-users] Oscillating volume in VC-MD Nicola Marzari
[QE-users] Vacuum-slab-vacuum (open boundary conditions) Giuseppe Mattioli
[QE-users] Need some suggestion regarding the band gap issue of Fe3O4 Giuseppe Mattioli
[QE-users] Error with hp.x while calculating Hubbard U parameter Samir Ranjan Meher
[QE-users] [QE-developers] Inquiry: Quantum Espresso Otani Minoru
[QE-users] occupation in biological molecules and band gap Kazume NISHIDATE
[QE-users] occupation in biological molecules and band gap Kazume NISHIDATE
[QE-users] occupation in biological molecules and band gap Kazume NISHIDATE
[QE-users] occupation in biological molecules and band gap Kazume NISHIDATE
[QE-users] occupation in biological molecules and band gap Kazume NISHIDATE
[QE-users] Doubt regarding the phonon calculations of RbPbI3 Anupriya Nyayban
[QE-users] [External Email] absence of DOS above Fermi level Hari Paudyal
[QE-users] orbital character order with spin-orbit coupling Hari Paudyal
[QE-users] [External Email] Re: orbital character order with spin-orbit coupling Hari Paudyal
[QE-users] [External Email] absence of DOS above Fermi level Hari Paudyal
[QE-users] PAW radius of an atom Lorenzo Paulatto
[QE-users] DFPT third order force constants Lorenzo Paulatto
[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation Lorenzo Paulatto
[QE-users] Phonon calculations Lorenzo Paulatto
[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation Lorenzo Paulatto
[QE-users] [QE-GPU] Disable GPU acceleration for some calculations Lorenzo Paulatto
[QE-users] request for help Rania Rougani
[QE-users] Coupling lammps and QE. Qmmm package MR. S D V S S VARMA SIRUVURI
[QE-users] Coupling lammps and QE. Qmmm package MR. S D V S S VARMA SIRUVURI
[QE-users] Strength of spin-orbit coupling Kayahan Saritas
[QE-users] occupation in biological molecules and band gap Mahmoud Payami Shabestari
[QE-users] occupation in biological molecules and band gap Mahmoud Payami Shabestari
[QE-users] occupation in biological molecules and band gap Mahmoud Payami Shabestari
[QE-users] occupation in biological molecules and band gap Mahmoud Payami Shabestari
[QE-users] occupation in biological molecules and band gap Mahmoud Payami Shabestari
[QE-users] Different band gap in unitcell and in supercell Mahmoud Payami Shabestari
[QE-users] Different band gap in unitcell and in supercell Mahmoud Payami Shabestari
[QE-users] Temperature dependent Fermi level Mahmoud Payami Shabestari
[QE-users] atomic code Ver 6.2.2 Mahmoud Payami Shabestari
[QE-users] Phonons for a metal with DFT+U at finite q-points Mahmoud Payami Shabestari
[QE-users] atomic code Ver 6.2.2 Mahmoud Payami Shabestari
[QE-users] Hubbard U+V for a large system Andrii Shyichuk
[QE-users] Hubbard U+V for a large system Andrii Shyichuk
[QE-users] Hubbard U+V for a large system Andrii Shyichuk
[QE-users] Oscillating volume in VC-MD Andrii Shyichuk
[QE-users] Oscillating volume in VC-MD Andrii Shyichuk
[QE-users] [QE-GPU] Ylm out of bounds Filippo Spiga
[QE-users] [QE-GPU] Disable GPU acceleration for some calculations Filippo Spiga
[QE-users] Vacuum-slab-vacuum (open boundary conditions) Ola Starkolis
[QE-users] Running scf alfa-Fe does not converge Ola Starkolis
[QE-users] Convergence NOT achieved after 500 iterations: stopping! Ola Starkolis
[QE-users] [QE-GPU] Ylm out of bounds Daniel B. Straus
[QE-users] Fwd: Question about importing geometry to phonon calcultions Piotr Szkudlarek
[QE-users] Phonon calculations Piotr Szkudlarek
[QE-users] Error with hp.x while calculating Hubbard U parameter Iurii TIMROV
[QE-users] Different band gap in unitcell and in supercell Iurii TIMROV
[QE-users] Different band gap in unitcell and in supercell Iurii TIMROV
[QE-users] Need some suggestion regarding the band gap issue of Fe3O4 Iurii TIMROV
[QE-users] FFT grid error with DFT+U+V Iurii TIMROV
[QE-users] relax does not converge Iurii TIMROV
[QE-users] Splitting Hubbard U directory question Iurii TIMROV
[QE-users] error while creating HP directory Iurii TIMROV
[QE-users] Need some comments on my U+V values obtained using self-consistently Iurii TIMROV
[QE-users] Need some comments on my U+V values obtained using self-consistently Iurii TIMROV
[QE-users] Query for skip_type and equiv_type for DFT+U+V Iurii TIMROV
[QE-users] Query for skip_type and equiv_type for DFT+U+V Iurii TIMROV
[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation Iurii TIMROV
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Iurii TIMROV
[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation Iurii TIMROV
[QE-users] Possibly too few bands at point 2 message in DFT+U+V calculation Iurii TIMROV
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Iurii TIMROV
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Iurii TIMROV
[QE-users] Phonons for a metal with DFT+U at finite q-points Iurii TIMROV
[QE-users] Convergence issue in HP code with nbnd Iurii TIMROV
[QE-users] bands.x run questions Hong Tang
[QE-users] How to improve the values calculated using QE? Tarik
[QE-users] How to improve the values calculated using QE? Tarik
[QE-users] How to improve the values calculated using QE? Tarik
[QE-users] [QE-GPU] Disable GPU acceleration for some calculations Anson Thomas
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Johannes Meusburger - STFC UKRI
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Johannes Meusburger - STFC UKRI
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Johannes Meusburger - STFC UKRI
[QE-users] DFT + U phonon calculation keeps on crashing at same mode Johannes Meusburger - STFC UKRI
[QE-users] VC - Relax calculation for tetragonal Pooja Vyas
[QE-users] vc-relax calculation stops and optimized parameters not obtained for zero pressure Pooja Vyas
[QE-users] Query about vibrational energy Pooja Vyas
[QE-users] Calculation of lattice parameter for tetragonal structure Pooja Vyas
[QE-users] calculating lattice constant from cell parameters of vc-relax output Pooja Vyas
[QE-users] Letter not recognized gG: error in matdyn.in Pooja Vyas
[QE-users] occupation in biological molecules and band gap José Xavier
[QE-users] occupation in biological molecules and band gap José Xavier
[QE-users] occupation in biological molecules and band gap José Xavier
[QE-users] occupation in biological molecules and band gap José Xavier
[QE-users] occupation in biological molecules and band gap José Xavier
[QE-users] occupation in biological molecules and band gap José Xavier
[QE-users] Density of states and Volume Salman Zarrini
[QE-users] Density of states and Volume Salman Zarrini
[QE-users] Density of states and Volume Salman Zarrini
[QE-users] Density of states and Volume Salman Zarrini
[QE-users] PAW radius of an atom Salman Zarrini
[QE-users] PAW radius of an atom Salman Zarrini
[QE-users] QE6.8 installation failure on Mac Big Sur Yifan Zhou
[QE-users] Density of states and Volume patrizio.graziosi at cnr.it
[QE-users] info about setting celldm patrizio.graziosi at cnr.it
[QE-users] vc-relax : convergence not achieved after 100 iterations. anita gemmy
[QE-users] vc-relax : convergence not achieved after 100 iterations. anita gemmy
[QE-users] Phonons for a metal with DFT+U at finite q-points asukserm at ictp.it
[QE-users] unable to detect correct symmetry operation pranav kumar
[QE-users] unable to detect correct symmetry operation pranav kumar
[QE-users] unable to detect correct symmetry operation pranav kumar
[QE-users] occupation in biological molecules and band gap xavier neto
[QE-users] calculating lattice constant from cell parameters of vc-relax output xavier neto
[QE-users] occupation in biological molecules and band gap pboulet
[QE-users] Regarding tefield Satyasiban Dash ph19d005
[QE-users] Different band gap in unitcell and in supercell poonamsharma
[QE-users] Different band gap in unitcell and in supercell poonamsharma
[QE-users] Different band gap in unitcell and in supercell poonamsharma
[QE-users] SMEARING creating segmentation fault kenneth senados
[QE-users] [EXT] Re: SMEARING creating segmentation fault kenneth senados
[QE-users] [EXT] Re: SMEARING creating segmentation fault kenneth senados
[QE-users] QE LDA+U+SOC converge and Error in routine read_scf (1):Reading ldaU ns tanghong992 at outlook.com
[QE-users] bands.x run questions tanghong992 at outlook.com
[QE-users] For lambda.x Calculation saramoh at tezu.ernet.in
[QE-users] volume optimization dariusz.chrobak at us.edu.pl
[QE-users] volume optimization dariusz.chrobak at us.edu.pl
[QE-users] can not output the rap file in phonon calculation 黄建啟

Last message date: Tue Nov 30 23:28:24 CET 2021
Archived on: Tue Nov 30 23:28:25 CET 2021

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