August 2020 Archives by subject

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Starting: Sat Aug 1 00:44:09 CEST 2020
Ending: Mon Aug 31 20:42:42 CEST 2020
Messages: 272

[QE-users] ?==?utf-8?q? ?==?utf-8?q? ?= ?= Same run not accelerated when starting from converged rho and w Antoine Jay
[QE-users] ?==?utf-8?q? ?==?utf-8?q? ?= Same run not accelerated when starting from converged rho and wf Antoine Jay
[QE-users] ?==?utf-8?q? ?==?utf-8?q? ?= Same run not accelerated when starting from converged rho and wf Antoine Jay
[QE-users] ?==?utf-8?q? Do not reuse previous rho during relaxations Antoine Jay
[QE-users] ?==?utf-8?q? Same run not accelerated when starting from converged rho and wfc Antoine Jay
[QE-users] ?==?utf-8?q? Same run not accelerated when starting from converged rho and wfc Stefano de Gironcoli
[QE-users] ?==?utf-8?q? U calculation, different projection type Antoine Jay
[QE-users] ?==?utf-8?q? U calculation, different projection type Timrov Iurii
[QE-users] ?==?utf-8?q? U calculation, different projection type Mona Asadinamin
[QE-users] ?==?utf-8?q? U calculation, different projection type Timrov Iurii
[QE-users] ?==?utf-8?q? U calculation, different projection type Mona Asadinamin
[QE-users] ?= ?==?utf-8?q? Same run not accelerated when starting from converged rho and wf Pietro Delugas
[QE-users] ?= ?= Same run not accelerated when starting from converged rho and w Pietro Davide Delugas
[QE-users] ?= Same run not accelerated when starting from converged rho and wf Sebastian Hütter
[QE-users] [EXT] convergece error with Environ Andreussi, Oliviero
[QE-users] [External Email] Be doped hBN Hari Paudyal
[QE-users] [External Email] Outdated test settings for epw. Hari Paudyal
[QE-users] [External Email] Re: difference in the order of k/q points with pw.x and ph.x Hari Paudyal
[QE-users] [External Email] Re: Regarding phonon calculations Hari Paudyal
[QE-users] [QE-user] Dipole correction with xdm correction Yuvam Bhateja
[QE-users] [QE-user] Need of a dipole correction for a surface calculation Yuvam Bhateja
[QE-users] [QE-user] Need of a dipole correction for a surface calculation Omer Mutasim
[QE-users] [QE-user] Problems when running pp.x Thanh-Nam Huynh
[QE-users] [QE-user] Problems when running pp.x Pietro Delugas
[QE-users] [QE-user] Problems when running pp.x Thanh-Nam Huynh
[QE-users] [QE-user] Problems when running pp.x Pietro Delugas
[QE-users] [QE-user] Problems when running pp.x Thanh-Nam Huynh
[QE-users] [QE-user] Problems when running pp.x Pietro Delugas
[QE-users] [SUSPECT ATTACHMENT REMOVED] Cuda error on marconi100 Mina Taleblou
[QE-users] [SUSPECT ATTACHMENT REMOVED] Cuda error on marconi100 Pietro Bonfa
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine davcio (10)? Vasilios Passias
[QE-users] [SUSPECT ATTACHMENT REMOVED] Error in routine davcio (10)? Paolo Giannozzi
[QE-users] [SUSPECT ATTACHMENT REMOVED] How to sum ldos of atoms orbitals in PDOS calculation??? Vivek Christhunathan
[QE-users] Antisite and dopant calculations Mona Asadinamin
[QE-users] Antisite and dopant calculations Giuseppe Mattioli
[QE-users] a possible bug in QE 6.2.2 Ranasinghe, Jayangani
[QE-users] a possible bug in QE 6.2.2 Paolo Giannozzi
[QE-users] Be doped hBN Neeraj Kulhari
[QE-users] big system run ... Ilias Miroslav, doc. RNDr., PhD.
[QE-users] Calculation of spin texture using quantum espresso kagdada hardik
[QE-users] convergece error with Environ Leo Yang
[QE-users] Convergence and restart of hp.x Prasenjit Ghosh
[QE-users] Convergence and restart of hp.x Timrov Iurii
[QE-users] Convergence and restart of hp.x Prasenjit Ghosh
[QE-users] Convergence and restart of hp.x Timrov Iurii
[QE-users] Convergence and restart of hp.x Prasenjit Ghosh
[QE-users] Convergence and restart of hp.x Timrov Iurii
[QE-users] Creating Supercell with specific Termination Omer Mutasim
[QE-users] Creating Supercell with specific Termination Omer Mutasim
[QE-users] Determining the contribution t_2g and e_g of d bands in the BAND STRUCTURE Mohad Abbasnejad
[QE-users] difference in the order of k/q points with pw.x and ph.x Hari Paudyal
[QE-users] difference in the order of k/q points with pw.x and ph.x Pietro Delugas
[QE-users] dipole correction & mixing beta for slab surface Omer Mutasim
[QE-users] Do not reuse previous rho during relaxations Antoine Jay
[QE-users] Do not reuse previous rho during relaxations Michal Krompiec
[QE-users] Do not reuse previous rho during relaxations Paolo Giannozzi
[QE-users] Elastic properties using thermo_pw Pooja Vyas
[QE-users] Elastic properties using thermo_pw Andrea Dal Corso
[QE-users] Elastic properties using thermo_pw Pooja Vyas
[QE-users] Elastic properties using thermo_pw Pooja Vyas
[QE-users] Enabling van der Waal interaction Yuvam Bhateja
[QE-users] Enabling van der Waal interaction Yuvam Bhateja
[QE-users] Enabling van der Waal interaction Fabrizio Ferrari
[QE-users] Enabling van der Waal interaction Isaiah Moses
[QE-users] Enabling van der Waal interaction Michal Krompiec
[QE-users] Error during diagonalization (memcpy, zhegvdx_gpu) in nscf with many bands (GPU ) Sara Postorino
[QE-users] Error during diagonalization (memcpy, zhegvdx_gpu) in nscf with many bands (GPU ) Pietro Bonfa
[QE-users] Error during diagonalization (memcpy, zhegvdx_gpu) in nscf with many bands (GPU ) Sara Postorino
[QE-users] Error during diagonalization (memcpy, zhegvdx_gpu) in nscf with many bands (GPU ) Pietro Bonfa
[QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation Mohad Abbasnejad
[QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation Mohammad Moaddeli
[QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation Mohad Abbasnejad
[QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation Paolo Giannozzi
[QE-users] error during the new version (6.6) of Quantum ESSPRESSO instalation Mohammad Moaddeli
[QE-users] Error in electronic band structure calculation VCA vs substitution Soumyadeep
[QE-users] Error in installing thermo_pw 1.2.1 with QE-6.5 Pooja Vyas
[QE-users] Error in installing thermo_pw 1.2.1 with QE-6.5 Andrea Dal Corso
[QE-users] Error in installing thermo_pw 1.2.1 with QE-6.5 Pietro Davide Delugas
[QE-users] Error in routine davcio (10)? Vasilios Passias
[QE-users] Error in routine davcio (10)? Paolo Giannozzi
[QE-users] Error in running thermo_pw Pooja Vyas
[QE-users] Error in using tmax variable in thermo_pw Pooja Vyas
[QE-users] Error in using tmax variable in thermo_pw Pooja Vyas
[QE-users] Error of read_scf routine while reading ldaU ns Sergei Butorin
[QE-users] Error of read_scf routine while reading ldaU ns Timrov Iurii
[QE-users] Error of read_scf routine while reading ldaU ns Sergei Butorin
[QE-users] Error of read_scf routine while reading ldaU ns Timrov Iurii
[QE-users] Error of read_scf routine while reading ldaU ns Sergei Butorin
[QE-users] Error of read_scf routine while reading ldaU ns Timrov Iurii
[QE-users] error while writing from file Marx non
[QE-users] factorization and broyden mixing erro in hp.x package Mohad Abbasnejad
[QE-users] factorization and broyden mixing erro in hp.x package Mona Asadinamin
[QE-users] factorization and broyden mixing erro in hp.x package Timrov Iurii
[QE-users] factorization and broyden mixing erro in hp.x package Mohad Abbasnejad
[QE-users] factorization and broyden mixing erro in hp.x package Timrov Iurii
[QE-users] factorization and broyden mixing error Mohad Abbasnejad
[QE-users] functional AM05 from LibXC Sergey Lisenkov
[QE-users] functional AM05 from LibXC Fabrizio Ferrari
[QE-users] functional AM05 from LibXC Sergey Lisenkov
[QE-users] functional AM05 from LibXC Fabrizio Ferrari
[QE-users] Fw: slab doesn't converging Omer Mutasim
[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation Yuvam Bhateja
[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation ignacio lizana
[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation Yuvam Bhateja
[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation ignacio lizana
[QE-users] Fwd: [QE-user]Need of a dipole correction for a surface calculation Yuvam Bhateja
[QE-users] Gamma point calculation Yuvam Bhateja
[QE-users] Ground state of DFT+U Malte Sachs
[QE-users] Ground state of DFT+U Matteo Cococcioni
[QE-users] H2 molecule moves away from surface during relaxation Omer Mutasim
[QE-users] H2 molecule moves away from surface during relaxation Tamas Karpati
[QE-users] H2 molecule moves away from surface during relaxation Omer Mutasim
[QE-users] High Entropy structures Sriram A
[QE-users] High Entropy structures dv009200 at fh-muenster.de
[QE-users] How to Calculate band gap in BURAI a GUI of QUANTUM ESPRESSO from output file? Mubeen Jamal
[QE-users] How to Calculate band gap in BURAI a GUI of QUANTUM ESPRESSO from output file? Satyasiban Dash ph19d005
[QE-users] How to determine degauss John McFarland
[QE-users] How to determine degauss Nitol, Mash
[QE-users] How to determine degauss Nicola Marzari
[QE-users] How to fix the error in BURAI a GUI of QUANTUM ESPRESSO? Mubeen Jamal
[QE-users] How to get information about nbnd of a particular metal oxide? Mubeen Jamal
[QE-users] How to get information about nbnd of a particular metal oxide? Ankit Sirohi
[QE-users] How to input SQS Krishnendu Mukherjee
[QE-users] How to input SQS Dr. SUNIL KUMAR
[QE-users] How to input SQS Krishnendu Mukherjee
[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation Soumyadeep
[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation Timrov Iurii
[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation Lorenzo Paulatto
[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation Soumyadeep
[QE-users] How to recover structural parameters from QE 'vc-ralax' calculation Soumyadeep
[QE-users] HSE calculations Mona Asadinamin
[QE-users] Input Files Satyasiban Dash ph19d005
[QE-users] Interested in difficult to converge systems Tamas Karpati
[QE-users] Issue with Nanoribbon Band Structure of GeI Larry Shi
[QE-users] Issue with Nanoribbon Band Structure of GeI Tamas Karpati
[QE-users] Issue with Nanoribbon Band Structure of GeI Larry Shi
[QE-users] Issue with Nanoribbon Band Structure of GeI Mona Asadinamin
[QE-users] Issue with Nanoribbon Band Structure of GeI Larry Shi
[QE-users] Issue with Nanoribbon Band Structure of GeI Mona Asadinamin
[QE-users] Lithium Niobate Hubbard Calculations Mona Asadinamin
[QE-users] Lithium Niobate Hubbard Calculations Timrov Iurii
[QE-users] Lithium Niobate Hubbard Calculations Mona Asadinamin
[QE-users] Lithium Niobate Hubbard Calculations Timrov Iurii
[QE-users] Magnetization Keeps Converging to Zero in vcrelax Stephen Zhang
[QE-users] Magnetization Keeps Converging to Zero in vcrelax Ing. Martin Matas
[QE-users] Magnetization Keeps Converging to Zero in vcrelax Stephen Zhang
[QE-users] Magnetization Keeps Converging to Zero in vcrelax Le Nhan Pham
[QE-users] NC pseudo for Pb with spin-orbit José Carlos Conesa Cegarra
[QE-users] NC pseudo for Pb with spin-orbit Giuseppe Mattioli
[QE-users] NC pseudo for Pb with spin-orbit José Carlos Conesa Cegarra
[QE-users] need help with the g-vector mapping Christoph Wolf
[QE-users] need help with the g-vector mapping Paolo Giannozzi
[QE-users] Norm Conserving PP in Supercell Fariba Islam
[QE-users] Norm Conserving PP in Supercell Paolo Giannozzi
[QE-users] No SCF convergence for simple actinide compounds Sergei Butorin
[QE-users] On-site Hubbard U for background orbitals William Hewett
[QE-users] On-site Hubbard U for background orbitals Timrov Iurii
[QE-users] On-site Hubbard U for background orbitals Timrov Iurii
[QE-users] On-site Hubbard U for background orbitals William Hewett
[QE-users] On-site Hubbard U for background orbitals Timrov Iurii
[QE-users] Outdated test settings for epw. Hongyi Zhao
[QE-users] ParO and PPCG iterative diagonalization algorithms Michal Krompiec
[QE-users] ph.x calculation about dynamical matrix file yifeng zhao
[QE-users] Phonon Density of States by atomic type Baer, Bradly
[QE-users] Phonon Density of States by atomic type Nicola Marzari
[QE-users] Phonon Density of States by atomic type Pietro Delugas
[QE-users] Phonon Density of States by atomic type Baer, Bradly
[QE-users] Phonon Density of States by atomic type Baer, Bradly
[QE-users] Phonon Density of States by atomic type Mona Asadinamin
[QE-users] Phonon Density of States by atomic type Mitsuaki Kawamura
[QE-users] Phonon Density of States by atomic type Pietro Davide Delugas
[QE-users] Phonon Density of States by atomic type Pietro Davide Delugas
[QE-users] Phonon Density of States by atomic type Baer, Bradly
[QE-users] Phonon Density of States by atomic type Lorenzo Paulatto
[QE-users] Possible typo: ecutrho, & ! suggested cut-off for the change Hongyi Zhao
[QE-users] Potential energy estimation and thermodynamic integration in Quantum Espresso mkondrin at hppi.troitsk.ru
[QE-users] problem in Raman tensor calculation Ankita Singh Res. Scholar
[QE-users] Problems running make pw Kelsey Levine
[QE-users] Problems running make pw Paolo Giannozzi
[QE-users] Problems running make pw Aaron Celestian
[QE-users] Problems running make pw Paolo Giannozzi
[QE-users] Problems running make pw Aaron Celestian
[QE-users] Problems running make pw Paolo Giannozzi
[QE-users] Problems running make pw Pietro Delugas
[QE-users] Problems running make pw Aaron Celestian
[QE-users] Problems when running pp.x Thanh-Nam Huynh
[QE-users] problem whem more than 1000 k-points Fanhao Jia
[QE-users] problem whem more than 1000 k-points Pietro Davide Delugas
[QE-users] problem whem more than 1000 k-points Lorenzo Paulatto
[QE-users] problem whem more than 1000 k-points aritz leonardo liceranzu
[QE-users] problem whem more than 1000 k-points Paolo Giannozzi
[QE-users] problem whem more than 1000 k-points aritz leonardo liceranzu
[QE-users] problem with hq.x José Carlos Conesa Cegarra
[QE-users] problem with hq.x Timrov Iurii
[QE-users] problem with hq.x José Carlos Conesa Cegarra
[QE-users] problem with neb.x Rutika Savaliya
[QE-users] problem with neb.x Paolo Giannozzi
[QE-users] Projection of e_g and t_2g in PDOS Mohad Abbasnejad
[QE-users] Pseudo potential tanmay chaki
[QE-users] Pseudo potential Yuvam Bhateja
[QE-users] Pseudo potential tanmay chaki
[QE-users] Pseudo potential tanmay chaki
[QE-users] Pseudo potential Pietro Delugas
[QE-users] Pseudo potential Pietro Davide Delugas
[QE-users] Pseudo potential Tamas Karpati
[QE-users] Pseudo potential Yuvam Bhateja
[QE-users] Pseudo potential Pietro Delugas
[QE-users] Pseudo potential Yuvam Bhateja
[QE-users] q1, q2, q3 values for turbo_eels.x method Vivek Christhunathan
[QE-users] q1, q2, q3 values for turbo_eels.x method Timrov Iurii
[QE-users] Regarding "occupations" keyword in input file Mohad Abbasnejad
[QE-users] Regarding "occupations" keyword in input file Timrov Iurii
[QE-users] Regarding "occupations" keyword in input file Matteo Cococcioni
[QE-users] Regarding "occupations" keyword in input file Yuvam Bhateja
[QE-users] Regarding "occupations" keyword in input file Timrov Iurii
[QE-users] Regarding "occupations" keyword in input file Yuvam Bhateja
[QE-users] Regarding input file for hp.x Mohad Abbasnejad
[QE-users] Regarding input file for hp.x Timrov Iurii
[QE-users] Regarding phonon calculations Mohad Abbasnejad
[QE-users] Regarding phonon calculations Mona Asadinamin
[QE-users] Relaxation issue Poonam Kaushik
[QE-users] Relaxation issue Manu Hegde
[QE-users] Relaxation issue Yuvam Bhateja
[QE-users] Relaxation issue Poonam Kaushik
[QE-users] Relaxation issue Manoar Hossain
[QE-users] Relaxation issue Poonam Kaushik
[QE-users] Relaxing magnetic structures Hien Vo
[QE-users] Relaxing magnetic structures Timrov Iurii
[QE-users] Relaxing magnetic structures Hien Vo
[QE-users] Relaxing magnetic structures Hien Vo
[QE-users] Relaxing magnetic structures Timrov Iurii
[QE-users] Relaxing magnetic structures Hien Vo
[QE-users] Relaxing magnetic structures Timrov Iurii
[QE-users] Same run not accelerated when starting from converged rho and wfc Antoine Jay
[QE-users] Same run not accelerated when starting from converged rho and wfc Stefano de Gironcoli
[QE-users] SCF with pbe0 hybrid functional abort with no error message TERSOO ATSUE
[QE-users] Slab doesn't converge Omer Mutasim
[QE-users] Slab doesn't converge Omer Mutasim
[QE-users] Slab doesn't converge Omer Mutasim
[QE-users] slab surface doesn't converge after doubling the adsorbate monolayer coverage Omer Mutasim
[QE-users] Static dielectric constant Dip Das
[QE-users] Subject: RE: Slab doesn't converge Lucas Nicolás Lodeiro Moraga
[QE-users] Subject: RE: Slab doesn't converge Omer Mutasim
[QE-users] Subject: RE: Slab doesn't converge Omer Mutasim
[QE-users] Testing Al PBE pseudo Zack Gainsforth
[QE-users] Testing Al PBE pseudo Zack Gainsforth
[QE-users] The relationship between bands and nscf. Hongyi Zhao
[QE-users] The relationship between bands and nscf. Mona Asadinamin
[QE-users] U calculation, different projection type Sergey Lisenkov
[QE-users] U calculation, different projection type Lorenzo Paulatto
[QE-users] U calculation, different projection type Timrov Iurii
[QE-users] U calculation, different projection type Sergey Lisenkov
[QE-users] U calculation, different projection type Timrov Iurii
[QE-users] value of S^2 in LSDA Paolo Giannozzi
[QE-users] value of S^2 in LSDA Christoph Wolf
[QE-users] VASP POTCAR into Quantum Espresso formats Ilias Miroslav, doc. RNDr., PhD.
[QE-users] VASP POTCAR into Quantum Espresso formats Michal Krompiec
[QE-users] VASP POTCAR into Quantum Espresso formats Ilias Miroslav, doc. RNDr., PhD.
[QE-users] VASP POTCAR into Quantum Espresso formats Paolo Giannozzi
[QE-users] vc-relax ibrav 6 Fariba Islam
[QE-users] vDW error for scf calculation Neeraj Kulhari
[QE-users] vDW error for scf calculation Paolo Giannozzi
[QE-users] wrong celldm(3) with ibrav -13 in phonon Zeeshan Ahmad
[QE-users] wrong celldm(3) with ibrav -13 in phonon Pietro Delugas
[QE-users] wrong celldm(3) with ibrav -13 in phonon Zeeshan Ahmad
[QE-users] wrong celldm(3) with ibrav -13 in phonon Pietro Delugas
[QE-users] Wrong electron number in superposition of atomic charge densities Colonna Nicola (PSI)
[QE-users] Wrong electron number in superposition of atomic charge densities Paolo Giannozzi
[QE-users] Wrong electron number in superposition of atomic charge densities Pietro Davide Delugas
[QE-users] Wrong electron number in superposition of atomic charge densities Colonna Nicola (PSI)
[QE-users] “magnetization “ for slab surface Omer Mutasim
[QE-users] 回复: [SUSPECT ATTACHMENT REMOVED] vc-relax changes thelattice constants too much Xiaowei Zhang

Last message date: Mon Aug 31 20:42:42 CEST 2020
Archived on: Tue Sep 1 08:06:47 CEST 2020

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