June 2020 Archives by author

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Starting: Mon Jun 1 06:37:29 CEST 2020
Ending: Tue Jun 30 18:30:34 CEST 2020
Messages: 266

[QE-users] Electron affinity calculation Abhijeet Jaysingrao Kale (P18PH001)
[QE-users] Pseudopotential for Heusler alloy:-Reg Suresh A
[QE-users] Error in Band Calculation for Heusler alloy:Reg Suresh A
[QE-users] Electronic and thermoelectric properties Sohail Ahmad
[QE-users] relax with tefield Masum Alihosseini
[QE-users] [EXT] Re: QE-6.5-GPU and ENVIRON Andreussi, Oliviero
[QE-users] [EXT] Surface-model slab: ESM and definition of a liquid region inside the vacuum Andreussi, Oliviero
[QE-users] [EXT] Surface-model slab: ESM and definition of a liquid region inside the vacuum Andreussi, Oliviero
[QE-users] SCF calculations on WN supercell not converging Mattia Angeli
[QE-users] Core electron energy Vahid Askarpour
[QE-users] I don't know how to add empty bands and broaden my super cell Vahid Askarpour
[QE-users] I don't know how to add empty bands and broaden my super cell Vahid Askarpour
[QE-users] P=********** in the output directory of quantum espresso users. Vahid Askarpour
[QE-users] SCF calculations on WN supercell not converging Vahid Askarpour
[QE-users] Spin polarization HUSSAM BOUAAMLAT
[QE-users] Walter Kohn Prize for quantum-mechanical materials modeling Stefano Baroni
[QE-users] Error in installing thermo_pw with qe-6.5 Stefano Baroni
[QE-users] The features/capabilities of q-e/pwscf. Stefano Baroni
[QE-users] QE-GPU download Yuvam Bhateja
[QE-users] [QE-user] Speeding up QE calculations Yuvam Bhateja
[QE-users] [QE-user] LCAO in Quantum ESPRESSO Yuvam Bhateja
[QE-users] [QE-user] LCAO in Quantum ESPRESSO Yuvam Bhateja
[QE-users] [QE-user] Looking for collaboration Yuvam Bhateja
[QE-users] PhD position at the TU Dresden, Germany Thomas Brumme
[QE-users] Error in pp.x calculation Felipe Toledo Carrasco
[QE-users] Charge Transfer Felipe Toledo Carrasco
[QE-users] Charge Transfer Felipe Toledo Carrasco
[QE-users] Total Stress in Supercell Felipe Toledo Carrasco
[QE-users] Strong dependance of DFT+U on projector choice Matteo Cococcioni
[QE-users] Is superconducting Tc dependent on matdyn input? Fabio Costa
[QE-users] SCF calculations on WN supercell not converging BARRETEAU Cyrille
[QE-users] Error in pp.x calculation Pietro Delugas
[QE-users] Error in QE : error message for pseudopotential (withnot a valid URI) Pietro Delugas
[QE-users] Error in QE : error message for pseudopotential(with not a valid URI) Pietro Delugas
[QE-users] [External Email] Re: Error in compiling andinstalling QE Pietro Delugas
[QE-users] Energy of isolated atom of CaO Pietro Delugas
[QE-users] Energy of isolated atom of CaO Pietro Delugas
[QE-users] Energy of isolated atom of CaO Pietro Delugas
[QE-users] Error from calculations with NCPP+SCAN Kamel Demmouche
[QE-users] Error from calculations with NCPP+SCAN Fabrizio Ferrari
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Fabrizio Ferrari
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Fabrizio Ferrari
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Fabrizio Ferrari
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Fabrizio Ferrari
[QE-users] QE-6.5-GPU and ENVIRON Michele Re Fiorentin
[QE-users] QE-6.5-GPU and ENVIRON Michele Re Fiorentin
[QE-users] [EXT] Re: QE-6.5-GPU and ENVIRON Michele Re Fiorentin
[QE-users] [EXT] Re: QE-6.5-GPU and ENVIRON Michele Re Fiorentin
[QE-users] Is superconducting Tc dependent on matdyn input? Lucas Francisco
[QE-users] sumpdos.x error when summing projwfc.x output files with spin orbit coupling Felix Frontini
[QE-users] discrepancy between penalty function and starting_magnetization in constrained magnetism calculations Felix Frontini
[QE-users] ev.x - Murnaghan EOS Shiferaw Gadisa
[QE-users] QE-GPU download Paolo Giannozzi
[QE-users] ibrav -13 for version 6.5 Paolo Giannozzi
[QE-users] ev.x - Murnaghan EOS Paolo Giannozzi
[QE-users] Error in routine latgen (13): wrong celldm(3) Paolo Giannozzi
[QE-users] Benchmarks of qe with intel toolchain and pgroup toolchain. Paolo Giannozzi
[QE-users] Error when computing the band structure Paolo Giannozzi
[QE-users] The differences between the MaX and normal versions of qe. Paolo Giannozzi
[QE-users] sumpdos.x error when summing projwfc.x output files with spin orbit coupling Paolo Giannozzi
[QE-users] Error when computing the band structure Paolo Giannozzi
[QE-users] Benchmarks of qe with intel toolchain and pgroup toolchain. Paolo Giannozzi
[QE-users] Error in routine latgen (13): wrong celldm(3) Paolo Giannozzi
[QE-users] fundamental questions about force convergence criterion Paolo Giannozzi
[QE-users] Re2: sumpdos.x error when summing projwfc.x output files with spin orbit coupling Paolo Giannozzi
[QE-users] Monitoring the ion velocities in pw.x Paolo Giannozzi
[QE-users] error in relaxation Paolo Giannozzi
[QE-users] [QE-user] LCAO in Quantum ESPRESSO Paolo Giannozzi
[QE-users] S matrix not positive definite. Paolo Giannozzi
[QE-users] Error in routine latgen (13): wrong celldm(3) Paolo Giannozzi
[QE-users] Lambda ad Tc for Pb(111) Paolo Giannozzi
[QE-users] Lambda ad Tc for Pb(111) Paolo Giannozzi
[QE-users] Electron affinity calculation Paolo Giannozzi
[QE-users] Error in installing thermo_pw with qe-6.5 Paolo Giannozzi
[QE-users] P=********** in the output directory of quantum espresso users. Paolo Giannozzi
[QE-users] ONCV pseudopotential files are "not readable" Paolo Giannozzi
[QE-users] ONCV pseudopotential files are "not readable" Paolo Giannozzi
[QE-users] [External Email] Re: Error in compiling andinstalling QE Paolo Giannozzi
[QE-users] [External Email] Re: Error in compiling andinstalling QE Paolo Giannozzi
[QE-users] QE-6.5-GPU and ENVIRON Paolo Giannozzi
[QE-users] Naming the pseudopotential - reg Paolo Giannozzi
[QE-users] About SOC included Ultrasoft Pseudopotential Paolo Giannozzi
[QE-users] For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Paolo Giannozzi
[QE-users] For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Paolo Giannozzi
[QE-users] Phonon calculation on CO at Au(111) diverges Hermes, Eric
[QE-users] Monitoring the ion velocities in pw.x Holzwarth, Natalie
[QE-users] turbo_davidson, turbo_lanczos and scissor operator Timrov Iurii
[QE-users] turbo_davidson, turbo_lanczos and scissor operator Timrov Iurii
[QE-users] Turbo_lanczos and mgga? Timrov Iurii
[QE-users] Problems with hp.x Timrov Iurii
[QE-users] Problems with hp.x Timrov Iurii
[QE-users] Problems with hp.x Timrov Iurii
[QE-users] Problems with hp.x Timrov Iurii
[QE-users] help with turbo-davidson not converging Timrov Iurii
[QE-users] help with turbo-davidson not converging Timrov Iurii
[QE-users] Strong dependance of DFT+U on projector choice JULIEN, CLAUDE, PIERRE BARBAUD
[QE-users] Relax Calculations Poonam Kaushik
[QE-users] Relax calculations stops after few iterations Poonam Kaushik
[QE-users] S matrix not positive definite. Poonam Kaushik
[QE-users] Query regarding SCF input file Poonam Kaushik
[QE-users] SCF calculation with no convergence Coralie Khabbaz
[QE-users] SCF calculations on WN supercell not converging Coralie Khabbaz
[QE-users] I don't know how to add empty bands and broaden my super cell Coralie Khabbaz
[QE-users] I don't know how to add empty bands and broaden my super cell Coralie Khabbaz
[QE-users] SCF calculations on WN supercell not converging Coralie Khabbaz
[QE-users] SCF calculations on WN supercell not converging Coralie Khabbaz
[QE-users] optimization calculation does not converge within time limit Coralie Khabbaz
[QE-users] SCF calculations on WN supercell not converging Coralie Khabbaz
[QE-users] optimization calculation does not converge within time limit Coralie Khabbaz
[QE-users] optimization calculation does not converge within time limit Coralie Khabbaz
[QE-users] Is my relax calculation converging Coralie Khabbaz
[QE-users] Question about adsorption energy Malathe Khalil
[QE-users] Energy of isolated atom of CaO Malathe Khalil
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Malathe Khalil
[QE-users] turbo_davidson, turbo_lanczos and scissor operator Michal Krompiec
[QE-users] turbo_davidson, turbo_lanczos and scissor operator Michal Krompiec
[QE-users] Turbo_lanczos and mgga? Michal Krompiec
[QE-users] Relax calculations stops after few iterations Duy Le
[QE-users] ONCV pseudopotential files are "not readable" Jibiao Li
[QE-users] Error from calculations with NCPP+SCAN Jibiao Li
[QE-users] ONCV pseudopotential files are "not readable" Jibiao Li
[QE-users] Error from calculations with NCPP+SCAN Jibiao Li
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Jibiao Li
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Jibiao Li
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Jibiao Li
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Jibiao Li
[QE-users] Unrecognized dft when specifying BEEF-vdW functional Jibiao Li
[QE-users] Compiling qe git version with parallel_studio_xe/2020.0.088 will still invoke mpif90. Ye Luo
[QE-users] Non-convergence Matthew Marcus
[QE-users] mysterious kill Matthew Marcus
[QE-users] Strong dependance of DFT+U on projector choice Nicola Marzari
[QE-users] CECAM Webinars - The importance of being H.P.C. Earnest Nicola Marzari
[QE-users] SCF calculations on WN supercell not converging Nicola Marzari
[QE-users] Wrong Fermi level with smearing compared to tetrahedra Nicola Marzari
[QE-users] About the k-points weights used for nscf calculation of pwscf. Nicola Marzari
[QE-users] Error when computing the band structure Mostafa Marzouk
[QE-users] ?==?utf-8?q? Problems with hp.x Ing. Martin Matas
[QE-users] Problems with hp.x Giuseppe Mattioli
[QE-users] Problems with hp.x Giuseppe Mattioli
[QE-users] Problems with hp.x Giuseppe Mattioli
[QE-users] Re2: sumpdos.x error when summing projwfc.x output files with spin orbit coupling Lucas Nicolás Lodeiro Moraga
[QE-users] P=********** in the output directory of quantum espresso users. BENYAHIA NEZHA
[QE-users] P=********** in the output directory of quantum espresso users. BENYAHIA NEZHA
[QE-users] ev.x - Murnaghan EOS Inna Nangoi
[QE-users] ev.x - Murnaghan EOS Inna Nangoi
[QE-users] Bulk modulus - ev.x Inna Nangoi
[QE-users] Oxidation-State Constrained DFT Ganapati Natarajan
[QE-users] Zinc's GGA pseudo potential's in capabilities Nitol, Mash
[QE-users] QE-GPU download Niladri Patra
[QE-users] [External Email] Relax calculations stops after few iterations Hari Paudyal
[QE-users] [External Email] P=********** in the output directory of quantum espresso users. Hari Paudyal
[QE-users] [External Email] P=********** in the output directory of quantum espresso users. Hari Paudyal
[QE-users] [External Email] Re: Error in compiling and installing QE Hari Paudyal
[QE-users] [External Email] Query regarding SCF input file Hari Paudyal
[QE-users] [External Email] Re: For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Hari Paudyal
[QE-users] Error in routine latgen (13): wrong celldm(3) Lorenzo Paulatto
[QE-users] optimization under pressure Lorenzo Paulatto
[QE-users] Error in installing thermo_pw with qe-6.5 Lorenzo Paulatto
[QE-users] SCF calculations on WN supercell not converging Lorenzo Paulatto
[QE-users] The features/capabilities of q-e/pwscf. Lorenzo Paulatto
[QE-users] The features/capabilities of q-e/pwscf. Lorenzo Paulatto
[QE-users] Energy of isolated atom of CaO Lorenzo Paulatto
[QE-users] optimization calculation does not converge within time limit Lorenzo Paulatto
[QE-users] Energy of isolated atom of CaO Lorenzo Paulatto
[QE-users] formation energy calculation in QE - Reg Lorenzo Paulatto
[QE-users] Crystal coordinate Lorenzo Paulatto
[QE-users] optimization calculation does not converge within time limit Lorenzo Paulatto
[QE-users] ibrav -13 for version 6.5 S S R R Perumal
[QE-users] k-points and path for Band structure calculation Giovanni Pizzi
[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code? Giovanni Pizzi
[QE-users] [External Email] Re: For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Samuel Poncé
[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code? Samuel Poncé
[QE-users] formation energy calculation in QE - Reg singaravelan T R
[QE-users] Naming the pseudopotential - reg singaravelan T R
[QE-users] Calculating formation energy - reg singaravelan T R
[QE-users] Error in QE : error message for pseudopotential (with not a valid URI) Deepti Rajpoot
[QE-users] ONCV pseudopotential files are "not readable" Ilya Ryabinkin
[QE-users] Monoclinic structure optimization Malte Sachs
[QE-users] SCF calculations on WN supercell not converging Ari P Seitsonen
[QE-users] AiiDA introductory tutorial - Virtual edition Sewell, Christopher
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] Error in routine latgen (13): wrong celldm(3) Mauro Sgroi
[QE-users] Surface-model slab: ESM and definition of a liquid region inside the vacuum Mauro Sgroi
[QE-users] [EXT] Surface-model slab: ESM and definition of a liquid region inside the vacuum Mauro Sgroi
[QE-users] Surface-model slab: ESM and definition of a liquid region inside the vacuum Mauro Sgroi
[QE-users] Magnetization change in NEB and MD simulations Shehab Shousha
[QE-users] Monoclinic structure optimization Luiz Gustavo Davanse da Silveira
[QE-users] Monoclinic structure optimization Luiz Gustavo Davanse da Silveira
[QE-users] Error when computing the band structure Kenan Song
[QE-users] Error when computing the band structure Kenan Song
[QE-users] Wired Results of band structure plotting Kenan Song
[QE-users] Electronic Raman spectroscopy calculation for metallic systems in QE Soumyadeep
[QE-users] XMCD in Quantum Espresso Soumyadeep
[QE-users] Instability in HSE calculations on FeO Peter Stoeckl
[QE-users] structure optimization Neelam Swarnkar
[QE-users] Crystal coordinate Neelam Swarnkar
[QE-users] Lambda ad Tc for Pb(111) Maciej Szary
[QE-users] Lambda ad Tc for Pb(111) Maciej Szary
[QE-users] Lambda ad Tc for Pb(111) Maciej Szary
[QE-users] SCF calculations on WN supercell not converging Andrea Urru
[QE-users] Error in installing thermo_pw with qe-6.5 Pooja Vyas
[QE-users] Error in installing thermo_pw with qe-6.5 Pooja Vyas
[QE-users] Error in compiling and installing QE Pooja Vyas
[QE-users] Error in compiling and installing QE Pooja Vyas
[QE-users] Error in compiling QHA Pooja Vyas
[QE-users] [External Email] Re: Error in compiling and installing QE Pooja Vyas
[QE-users] [External Email] Re: Error in compiling andinstalling QE Pooja Vyas
[QE-users] [External Email] Re: Error in compiling andinstalling QE Pooja Vyas
[QE-users] Energy of isolated atom of CaO Pooja Vyas
[QE-users] Energy of isolated atom of CaO Pooja Vyas
[QE-users] Energy of isolated atom of CaO Pooja Vyas
[QE-users] Energy of isolated atom of CaO Pooja Vyas
[QE-users] Energy of isolated atom of CaO Pooja Vyas
[QE-users] ev.x - Murnaghan EOS Offermans Willem
[QE-users] k-points and path for Band structure calculation Hongyi Zhao
[QE-users] The differences between the MaX and normal versions of qe. Hongyi Zhao
[QE-users] Compiling qe git version with parallel_studio_xe/2020.0.088 will still invoke mpif90. Hongyi Zhao
[QE-users] Compiling qe git version with parallel_studio_xe/2020.0.088 will still invoke mpif90. Hongyi Zhao
[QE-users] Benchmarks of qe with intel toolchain and pgroup toolchain. Hongyi Zhao
[QE-users] Benchmarks of qe with intel toolchain and pgroup toolchain. Hongyi Zhao
[QE-users] Bulk modulus - ev.x Hongyi Zhao
[QE-users] The features/capabilities of q-e/pwscf. Hongyi Zhao
[QE-users] The features/capabilities of q-e/pwscf. Hongyi Zhao
[QE-users] The features/capabilities of q-e/pwscf. Hongyi Zhao
[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code? Hongyi Zhao
[QE-users] IC＋IMPI+MKL vs IC+IMPI+AOCL vs IC+OMPI+MKL for compiling q-e on amd epyc 7742. Hongyi Zhao
[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code? Hongyi Zhao
[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code? Hongyi Zhao
[QE-users] For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Hongyi Zhao
[QE-users] For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Hongyi Zhao
[QE-users] Based on git master version of q-e, compile the epw with git master version of wannier90. Hongyi Zhao
[QE-users] For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Hongyi Zhao
[QE-users] [External Email] Re: For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Hongyi Zhao
[QE-users] About the k-points weights used for nscf calculation of pwscf. Hongyi Zhao
[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code? Hongyi Zhao
[QE-users] [External Email] Re: For git master version of q-e, `make epw' will use wannier90-3.0.0, instead of the latest stable version. Hongyi Zhao
[QE-users] About the k-points weights used for nscf calculation of pwscf. Hongyi Zhao
[QE-users] fundamental questions about force convergence criterion ykhuang at dicp.ac.cn
[QE-users] fundamental questions about force convergence criterion ykhuang at dicp.ac.cn
[QE-users] SCF calculation with no convergence ykhuang at dicp.ac.cn
[QE-users] Problems with hp.x dv009200 at fh-muenster.de
[QE-users] Problems with hp.x dv009200 at fh-muenster.de
[QE-users] Problems with hp.x dv009200 at fh-muenster.de
[QE-users] Charge Transfer dv009200 at fh-muenster.de
[QE-users] band.x could not find the symmetry from the k path generated by Xcrysden 1.6.2 liuyang
[QE-users] Dipole moment correction on adsorcion energy calculations ignacio lizana
[QE-users] Error in pp.x calculation ignacio lizana
[QE-users] Smearing or fixed occupations or something else proper for spin calculation zhangkan3 at mail.sysu.edu.cn
[QE-users] Thermodynamic integration in cp.x mkondrin
[QE-users] P=********** in the output directory of quantum espresso users. pboulet
[QE-users] Error in QE : error message for pseudopotential (with not a valid URI) deepti rajpoot
[QE-users] How to plotting phonon line-width scu_cbl
[QE-users] I don't know how to add empty bands and broaden my super cell rekha sharma
[QE-users] error in relaxation shkwon
[QE-users] help with turbo-davidson not converging balducci at units.it
[QE-users] help with turbo-davidson not converging balducci at units.it
[QE-users] help with turbo-davidson not converging balducci at units.it
[QE-users] Error in Calculation of Transmittance yifeng zhao
[QE-users] pwcond.x error yifeng zhao
[QE-users] optimization under pressure tahsin özer
[QE-users] Surface-model slab: ESM and definition of a liquid region inside the vacuum 大谷実
[QE-users] About SOC included Ultrasoft Pseudopotential 柯莫
[QE-users] bands.x problem of nspin=2 calculation 박민규
[QE-users] Wrong Fermi level with smearing compared to tetrahedra 후신 부지드

Last message date: Tue Jun 30 18:30:34 CEST 2020
Archived on: Tue Jun 30 18:30:04 CEST 2020

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