Messages by Date
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2024/02/16
Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/16
Re: [QE-users] Too few bands
Giovanni Cantele
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2024/02/16
Re: [QE-users] Too few bands
Laurent Pizzagalli
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2024/02/16
[QE-users] Too few bands
wangzongyi via users
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2024/02/16
Re: [QE-users] Fwd: under estimate the bandgap in Quantum espresso
Giovanni Cantele
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2024/02/16
Re: [QE-users] Si.scf
Laurent Pizzagalli
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2024/02/16
[QE-users] Fwd: under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/16
[QE-users] Si.scf
wangzongyi via users
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2024/02/15
[QE-users] Changing q2r.x and loto_2d default values in Thermo_pw.x
Sitangshu Bhattacharya
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2024/02/15
Re: [QE-users] [Probelm] Error in routine natomwfc_per_atom (1): m_start > m_end
Paolo Giannozzi
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2024/02/15
[QE-users] under estimate the bandgap in Quantum espresso
PRASAD SANKALPA WANNINAYAKA
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2024/02/15
Re: [QE-users] Error compiling QE 7.3
Federico Verdicchio
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2024/02/15
Re: [QE-users] Error compiling QE 7.3
Paolo Giannozzi
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2024/02/15
[QE-users] Error compiling QE 7.3
Federico Verdicchio
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2024/02/15
Re: [QE-users] pw.x - understanding magnetization
Ing . Martin Matas
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2024/02/15
[QE-users] pw.x - understanding magnetization
Abdul Muhaymin via users
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2024/02/15
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
RABONE Jeremy
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2024/02/14
Re: [QE-users] using ESM with boundary condition "bc1" for charged slab
Ghosh, Prasenjit
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2024/02/14
Re: [QE-users] [EXTERNAL] Re: Error in routine init_us_2 (1): internal error: dimension of interpolation table
Karkee, Rijan via users
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2024/02/14
Re: [QE-users] Error in routine init_us_2 (1): internal error: dimension of interpolation table
Paolo Giannozzi
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2024/02/14
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
Lorenzo Paulatto
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2024/02/14
Re: [QE-users] using ESM with boundary condition "bc1" for charged slab
Paolo Giannozzi
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2024/02/14
Re: [QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
Paolo Giannozzi
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2024/02/14
[QE-users] Different results for charged cluster in PHonon 5.1 and 7.2
RABONE Jeremy
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2024/01/29
Re: [QE-users] Phonon calculation does not converge
Paolo Giannozzi
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2024/01/29
Re: [QE-users] Phonon calculation does not converge
Chirantan Pramanik
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2024/01/28
[QE-users] Imaginary frequencies away from Gamma point SiO
Cristian Mauricio Rebolledo Espinoza via users
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2024/01/28
[QE-users] problem with inversion
Tarek Hammad
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2024/01/27
[QE-users] Regarding Kband number in plot num=7
Satyasiban Dash ph19d005
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Thomas Brumme
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Chiara Cignarella via users
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Chiara Cignarella via users
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2024/01/26
Re: [QE-users] Issues with vc-relax for a slab
Chirantan Pramanik
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2024/01/26
Re: [QE-users] Hubbard U Parameters in pmw.x
Timrov Iurii
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2024/01/25
Re: [QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Timrov Iurii
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Simon Imanuel Rombauer
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2024/01/25
Re: [QE-users] The phonon mode eigenvector produced by matdyn.x
Elio Physics
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2024/01/25
Re: [QE-users] The phonon mode eigenvector produced by matdyn.x
Chiara Cignarella via users
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2024/01/25
[QE-users] The phonon mode eigenvector produced by matdyn.x
Elio Physics
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Simon Imanuel Rombauer
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2024/01/25
Re: [QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Timrov Iurii
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2024/01/25
Re: [QE-users] Hubbard U Parameters in pmw.x
Mpayami via users
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2024/01/24
[QE-users] [Webinar] The many roles of computational assistance and AI in the discovery of new molecules
Minkyu Park
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2024/01/24
[QE-users] hp.x Error in routine cdiaghg (270): problems computing cholesky
Simon Imanuel Rombauer
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2024/01/24
[QE-users] Hubbard U Parameters in pmw.x
Yin-Ying Ting
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2024/01/24
[QE-users] Issues with vc-relax for a slab
Anupriya Nyayban
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2024/01/24
Re: [QE-users] Convergence problem with hydroxide
Giuseppe Mattioli
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2024/01/24
[QE-users] Convergence problem with hydroxide
RABONE Jeremy
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2024/01/23
Re: [QE-users] Phonon calculation does not converge
Chirantan Pramanik
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2024/01/23
Re: [QE-users] Phonon calculation does not converge
Nicola Marzari via users
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2024/01/23
Re: [QE-users] Phonon calculation does not converge
Lorenzo Paulatto
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2024/01/22
[QE-users] Phonon calculation does not converge
Chirantan Pramanik
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2024/01/22
Re: [QE-users] GPU and CPU jobs
Paolo Giannozzi
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2024/01/22
[QE-users] [SPAM] GPU and CPU jobs
526587466--- via users
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2024/01/21
Re: [QE-users] "CALL forces()" for PAW potential Does not work
Mpayami via users
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2024/01/21
Re: [QE-users] Target and calculated pressures
Mpayami via users
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2024/01/21
Re: [QE-users] Target and calculated pressures
Tarek Hammad
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2024/01/21
Re: [QE-users] Target and calculated pressures
Mpayami via users
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2024/01/20
[QE-users] Target and calculated pressures
Tarek Hammad
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2024/01/19
[QE-users] "CALL forces()" for PAW potential Does not work
Mpayami via users
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
Timrov Iurii
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
EDUARDO ARIEL MENENDEZ PROUPIN
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
Timrov Iurii
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2024/01/19
Re: [QE-users] Thermodynamics with DFT+U
EDUARDO ARIEL MENENDEZ PROUPIN
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2024/01/18
[QE-users] How to identify a phase transition temperature Tg under NVT ensemble, MD calculation using pw.x
Jayraj Anadani
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2024/01/18
Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Piotr Szkudlarek
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2024/01/18
Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Pietro Davide Delugas
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2024/01/18
[QE-users] Fw: Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)
Juliana Maria Abreu Da Silva Morbec
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2024/01/18
Re: [QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Paolo Giannozzi
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2024/01/18
[QE-users] Where can I get the QE-7.0 instalation package while the QE website is not working?
Piotr Szkudlarek
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2024/01/18
Re: [QE-users] Broken kramers degeneracy in antiferromagnet
Davide Ceresoli
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2024/01/17
[QE-users] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo (Online)
Oscar Baseggio
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2024/01/16
[QE-users] [SPAM] alpha2f.x problem
526587466--- via users
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2024/01/16
[QE-users] Broken kramers degeneracy in antiferromagnet
Francesco Delodovici
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2024/01/15
[QE-users] Inquiry on Orthogonalizing Wavefunctions with PAW/Ultrasoft Pseudopotentials
kai wu via users
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2024/01/14
[QE-users] Convergence of Binary alloy-reg
Gururaj Mundkur Acharya via users
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2024/01/14
[QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation
Sadhana Matth SVNIT
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2024/01/13
Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Giovanni Cantele
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2024/01/13
Re: [QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Thomas Brumme
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2024/01/12
[QE-users] wrong plane average electrostatic potential. !! Sorry, I forgot to upload the files in the first message.
Wilber Muriel
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2024/01/12
[QE-users] wrong plane average electrostatic potential
Wilber Muriel
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2024/01/12
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Md. Jahid Hasan Sagor
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2024/01/12
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto
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2024/01/12
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto
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2024/01/11
[QE-users] Bond population calculation
Akhil g.nair via users
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2024/01/11
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto
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2024/01/11
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto
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2024/01/10
[QE-users] Error in Boltztrap code, while performing Spin Orbit Coupling (SOC) calculation
Sadhana Matth SVNIT
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2024/01/10
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Md. Jahid Hasan Sagor
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2024/01/10
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Lorenzo Paulatto
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2024/01/10
Re: [QE-users] Requested some guidelines in First-principles molecular dynamics
Md. Jahid Hasan Sagor
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2024/01/10
Re: [QE-users] ph.x
Giovanni Cantele
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2024/01/10
[QE-users] ph.x
Elham Rezaee
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2024/01/09
[QE-users] Requested some guidelines in First-principles molecular dynamics
Md. Jahid Hasan Sagor
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2024/01/09
[QE-users] star1s pseudopotentitial
Akhil g.nair via users
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2024/01/08
[QE-users] Best Hubbard occupation on the fly
Mpayami via users
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2024/01/08
Re: [QE-users] Calculating Dielectric Constant
Lorenzo Paulatto
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2024/01/08
[QE-users] Calculating Dielectric Constant
Elham Rezaee
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2024/01/04
[QE-users] Difference in tot_magnetization and abs_magnetization
Akhil g.nair via users
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2024/01/03
Re: [QE-users] forc conv thr not converging force components?
Adam Michalchuk
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2024/01/03
Re: [QE-users] forc conv thr not converging force components?
Tom Demeyere via users
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2024/01/01
[QE-users] Re :Re: Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso
houssam eddine hailouf via users
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2023/12/30
Re: [QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso
Giovanni Cantele
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2023/12/30
Re: [QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso
Giovanni Cantele
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2023/12/30
[QE-users] Inquiry Regarding Crystal Structure Discrepancy in Quantum Espresso
houssam eddine hailouf via users
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2023/12/29
Re: [QE-users] Convergence issue in spin-polarized SCAN calculation
Jing Lian Ng
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2023/12/29
Re: [QE-users] DFT-1/2 calculation using QE
Gusthavo Miranda
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2023/12/28
[QE-users] forc conv thr not converging force components?
Adam Michalchuk
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2023/12/28
Re: [QE-users] DFT-1/2 calculation using QE
Simon Imanuel Rombauer
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2023/12/28
Re: [QE-users] DFT-1/2 calculation using QE
Simon Imanuel Rombauer
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2023/12/27
Re: [QE-users] DFT-1/2 calculation using QE
Gusthavo Miranda
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2023/12/27
Re: [QE-users] Convergence issue in spin-polarized SCAN calculation
Pietro Davide Delugas
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2023/12/26
Re: [QE-users] Convergence issue in spin-polarized SCAN calculation
Jing Lian Ng
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2023/12/26
[QE-users] PBE0 convergence issue for SCF calculation
Rameswar Bhattacharjee
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2023/12/26
[QE-users] DFT-1/2 calculation using QE
Abdul Muhaymin via users
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2023/12/25
Re: [QE-users] Fwd: Reagrding md problem in input file
Jayraj Anadani
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2023/12/25
[QE-users] Crystal Structure changes after vc-relax
1806028 - Md. Nure- Alam-Dipu
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2023/12/25
Re: [QE-users] Convergence issue in spin-polarized SCAN calculation
Pietro Davide Delugas
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2023/12/25
Re: [QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation
Nicola Marzari via users
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2023/12/25
Re: [QE-users] [SPAM] Convergence issue in spin-polarized SCAN calculation
Husak Michal via users
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2023/12/25
[QE-users] Convergence issue in spin-polarized SCAN calculation
Jing Lian Ng
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2023/12/24
Re: [QE-users] Guidance Required for modelling CaCO3
Saiyed Tasnim Md Fahim
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2023/12/24
[QE-users] Fwd: Reagrding md problem in input file
Gulshan Kumar
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2023/12/22
Re: [QE-users] Thermodynamics with DFT+U
Timrov Iurii
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2023/12/19
Re: [QE-users] libxc needed for this functional - QE bulid with libxc
Husak Michal via users
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2023/12/19
Re: [QE-users] Error while performing Phonon calculations
Lawan, Mukhtar
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2023/12/19
Re: [QE-users] libxc needed for this functional - QE bulid with libxc
Husak Michal via users
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2023/12/19
Re: [QE-users] SCF convergence issue after first ionic step
Paolo Giannozzi
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2023/12/19
Re: [QE-users] Error while performing Phonon calculations
Paolo Giannozzi
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2023/12/19
Re: [QE-users] SCF convergence issue after first ionic step
Laurent Pizzagalli
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2023/12/19
Re: [QE-users] SCF convergence issue after first ionic step
Giovanni Cantele
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2023/12/18
Re: [QE-users] Convergence issue in relaxation calculation - reg
Jayraj Anadani
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2023/12/18
[QE-users] Query on relaxation of my monoclinic structure
Nithish Sriram MKU-SCHOLAR
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2023/12/18
Re: [QE-users] Convergence issue in relaxation calculation - reg
Nithish Sriram MKU-SCHOLAR
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2023/12/18
[QE-users] the difference bettewn PH and phonopy
Zeli Xu
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2023/12/18
Re: [QE-users] Error while performing Phonon calculations
Lawan, Mukhtar
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2023/12/18
Re: [QE-users] libxc needed for this functional - QE bulid with libxc
Husak Michal via users
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2023/12/17
Re: [QE-users] Convergence issue in relaxation calculation - reg
Jayraj Anadani
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2023/12/15
[QE-users] Convergence issue in relaxation calculation - reg
Nithish Sriram MKU-SCHOLAR
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2023/12/15
Re: [QE-users] Error while performing Phonon calculations
Lawan, Mukhtar
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2023/12/15
Re: [QE-users] Error while performing Phonon calculations
Paolo Giannozzi
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2023/12/14
Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...
Paolo Giannozzi
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2023/12/14
Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...
Dr. Pabitra Mandal
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2023/12/14
Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...
Pietro Davide Delugas
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2023/12/14
[QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...
Dr. Pabitra Mandal
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2023/12/14
[QE-users] Error while performing Phonon calculations
Lawan, Mukhtar
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2023/12/13
Re: [QE-users] Guidance Required for modelling CaCO3
Paolo Giannozzi
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2023/12/13
Re: [QE-users] Guidance Required for modelling CaCO3
Pietro Davide Delugas
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2023/12/12
[QE-users] Guidance Required for modelling CaCO3
Saiyed Tasnim Md Fahim
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2023/12/12
Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation
Alireza Shabani via users
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2023/12/12
Re: [QE-users] Thermodynamics with DFT+U
BARRETEAU Cyrille
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2023/12/12
Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation
Paolo Giannozzi
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2023/12/12
Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation
Alireza Shabani via users
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2023/12/11
Re: [QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation
Giovanni Cantele
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2023/12/11
[QE-users] Spatial dependency of the wave functions for the spin-orbit coupling calculation
Alireza Shabani via users
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2023/12/11
Re: [QE-users] Thermodynamics with DFT+U
Timrov Iurii
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2023/12/10
Re: [QE-users] HP-code ERROR for PAW+ortho-atomic
Mpayami via users
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2023/12/10
[QE-users] HP-code ERROR for PAW+ortho-atomic
Mpayami via users
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2023/12/09
[QE-users] Plotting wavefunction at k points other than zero
Rameswar Bhattacharjee
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2023/12/09
[QE-users] Error in routine seqopn after BFGS optimzation
Akhil g.nair via users
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2023/12/07
Re: [QE-users] NMR of Metallic Systems
Megan Burrill
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2023/12/07
Re: [QE-users] hubbard u value of mos2
Timrov Iurii
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2023/12/07
[QE-users] hubbard u value of mos2
XI Wenlong
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2023/12/06
Re: [QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"
Paolo Giannozzi
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2023/12/06
[QE-users] help for "ATOMIC_POSITIONS (crystal_sg)"
Zeli Xu
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2023/12/06
Re: [QE-users] Thermodynamics with DFT+U
EDUARDO ARIEL MENENDEZ PROUPIN
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2023/12/06
Re: [QE-users] k-resolved pdos
Lorenzo Sponza
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2023/12/05
[QE-users] k-resolved pdos
Mina Hemati via users
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2023/12/05
[QE-users] does the tot_charge tag in pw.x applied during scf calculation carry over to ph.x during phonon calculation?
alpin novianus via users
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2023/12/05
[QE-users] Dielectric function calculation using epsilon.x
Ait Lamine, Lahcen
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2023/12/04
Re: [QE-users] Hp-code treating metals
Mpayami via users
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2023/12/03
Re: [QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file?
Lorenzo Paulatto
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2023/12/02
[QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file?
alpin novianus via users
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2023/12/02
Re: [QE-users] calculation on the static dielectric constant
Stefano Baroni
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2023/12/02
[QE-users] calculation on the static dielectric constant
Yu, Jingjing
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2023/12/02
[QE-users] Hp-code treating metals
Mpayami via users
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2023/12/01
Re: [QE-users] Projected band structure
Lorenzo Sponza
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2023/11/30
[QE-users] Projected band structure
Mina Hemati via users
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2023/11/30
Re: [QE-users] [QE-GPU] High GPU oversubscription detected
Paolo Giannozzi
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2023/11/30
Re: [QE-users] [QE-GPU] High GPU oversubscription detected
Yin-Ying Ting
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2023/11/29
Re: [QE-users] the units of the phonon linewidth
Ramesh Kumar Kamadurai via users
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2023/11/29
Re: [QE-users] [QE-GPU] High GPU oversubscription detected
Paolo Giannozzi
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2023/11/29
Re: [QE-users] the units of the phonon linewidth
Chiara Cignarella via users
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2023/11/29
[QE-users] the units of the phonon linewidth
zhouchao via users
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2023/11/27
[QE-users] Guidance Required for modelling CO2 adsorption on CaO
Saiyed Tasnim Md Fahim
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2023/11/27
Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Elham Rezaee
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2023/11/27
[QE-users] [QE-GPU] High GPU oversubscription detected
Yin-Ying Ting
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2023/11/24
Re: [QE-users] NMR of Metallic Systems
Megan Burrill
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2023/11/23
Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Marcelo Falcão de Oliveira via users
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2023/11/23
Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data
Elham Rezaee
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2023/11/23
Re: [QE-users] NMR of Metallic Systems
DAVIDE CERESOLI
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2023/11/23
Re: [QE-users] NMR of Metallic Systems
Megan Burrill
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2023/11/23
Re: [QE-users] NMR of Metallic Systems
Nicola Marzari via users
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2023/11/23
Re: [QE-users] NMR of Metallic Systems
Davide Ceresoli
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2023/11/23
Re: [QE-users] Problems related to Hubbard potential when vc-relax is calculated
Timrov Iurii
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2023/11/22
[QE-users] creating pseudopotentials
Ishiyama , Takahisa_石山 貴久
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2023/11/22
[QE-users] Error in routine bands (1): reading bands namelist
Michal Bennar
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2023/11/22
[QE-users] Stiffness, stress, strain tensor,
Elham Rezaee