Messages by Date
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2024/06/08
Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material
Eesha Sanjay Andharia
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2024/06/05
Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U
Kazume NISHIDATE
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2024/06/05
[QE-users] Hubbard_l not set in init_hubbard (1) from bands.x
Lambertson, Evan
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2024/06/05
Re: [QE-users] Segmentation fault in qe-7.3 with DFT+U
Kazume NISHIDATE
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2024/06/05
[QE-users] Segmentation fault in qe-7.3 with DFT+U
Angus Gentles via users
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2024/06/04
Re: [QE-users] vc-relax: symmetry issue
Pedro Augusto Franco Pinheiro Moreira via users
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2024/06/04
[QE-users] Segmentation fault in qe-7.3 using DFT+U supercell calculations
Angus Gentles via users
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2024/06/03
Re: [QE-users] vc-relax: symmetry issue
Kazume NISHIDATE
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2024/06/03
[QE-users] vc-relax: symmetry issue
Pedro Augusto Franco Pinheiro Moreira via users
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2024/06/03
Re: [QE-users] Error with thermo_pw 1.9.1
H. BOUAFIA
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2024/06/03
Re: [QE-users] Error with thermo_pw 1.9.1
Paolo Giannozzi
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2024/06/03
[QE-users] Error with thermo_pw 1.9.1
H. BOUAFIA
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2024/06/03
Re: [QE-users] Error during calculation U parameter with hp.x
Paolo Giannozzi
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2024/06/03
Re: [QE-users] Error during calculation U parameter with hp.x
Lorenzo Bastonero
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2024/06/03
[QE-users] Phase transition
Gulshan Kumar via users
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2024/06/03
[QE-users] Error during calculation U parameter with hp.x
Maria Francisca Coelho Queirós
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2024/06/01
Re: [QE-users] File not found when finding pseudopotential in supercomputer
Daniel Rothchild via users
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2024/06/01
[QE-users] File not found when finding pseudopotential in supercomputer
Guo, Mr Yiming (Bill) Guo
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2024/06/01
Re: [QE-users] Error with QE-7.3
H. BOUAFIA
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Kazume NISHIDATE
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/06/01
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/05/31
[QE-users] scf calculation 'killed' in the terminal with no error message in the output file.
Dr. Pabitra Mandal
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Kazume NISHIDATE
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata via users
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Vahid Askarpour
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2024/05/31
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Daniel Rothchild via users
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2024/05/30
Re: [QE-users] calculation stops after bfgs step without writing atom coordinates
Kazume NISHIDATE
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2024/05/29
Re: [QE-users] [SPAM] parallel parameter in qe
Daniel Rothchild via users
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2024/05/29
[QE-users] [SPAM] parallel parameter in qe
Marin via users
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2024/05/29
[QE-users] How to plot temperature dependent Phonon dispersion using Quantum Espresso
Md. Jahid Hasan Sagor
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2024/05/29
Re: [QE-users] Constrained DFT with QE
Nicola Marzari via users
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2024/05/29
[QE-users] Constrained DFT with QE
Buccella Giacomo (RSE)
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2024/05/28
[QE-users] Unit of coordiante of q point in phonon calculation
Banhi Chatterjee
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2024/05/28
Re: [QE-users] vdW nonlocal term
Fabrizio Ferrari Ruffino
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2024/05/28
[QE-users] vdW nonlocal term
Buckova, Nina
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2024/05/28
Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Simon Imanuel Rombauer
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2024/05/27
Re: [QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Daniel Rothchild via users
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2024/05/27
[QE-users] Error in routine ylmr2 (15): l too large, or wrong number of Ylm required
Simon Imanuel Rombauer
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2024/05/27
Re: [QE-users] Error with QE-7.3
Daniel Rothchild via users
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2024/05/27
[QE-users] Error with QE-7.3
H. BOUAFIA
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2024/05/26
Re: [QE-users] LIBXC versus internal QE functionals
Paolo Giannozzi
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2024/05/26
Re: [QE-users] LIBXC versus internal QE functionals
Abdesalem Houari via users
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2024/05/26
[QE-users] LIBXC versus internal QE functionals
Abdesalem Houari via users
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2024/05/26
Re: [QE-users] [SPAM] Re: ML-MoS2 fatbands: two questions/bugs
Husak Michal via users
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2024/05/26
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Kazume NISHIDATE
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2024/05/26
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Vahid Askarpour
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2024/05/26
Re: [QE-users] Error while phonon calculation (ph.x)
Vahid Askarpour
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2024/05/26
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Kazume NISHIDATE
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2024/05/25
Re: [QE-users] Error while phonon calculation (ph.x)
Lorenzo Bastonero
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2024/05/25
Re: [QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/25
Re: [QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/24
[QE-users] MPI error - root cause and solution
wenusaras
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2024/05/24
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Vahid Askarpour
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2024/05/24
Re: [QE-users] ML-MoS2 fatbands: two questions/bugs
Kazume NISHIDATE
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2024/05/24
[QE-users] ML-MoS2 fatbands: two questions/bugs
Vahid Askarpour
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Vahid Askarpour
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Lorenzo Bastonero
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/24
Re: [QE-users] Error while phonon calculation (ph.x)
Lorenzo Bastonero
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2024/05/24
[QE-users] Error while phonon calculation (ph.x)
Md. Jahid Hasan Sagor
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2024/05/23
[QE-users] SCF Cannot Converge for Adsorption of CO on Ni111
Chao Xu via users
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2024/05/23
[QE-users] AMS2024 release: QE integration, on-the-fly ML potentials, reaction discovery
Fedor Goumans via users
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2024/05/22
[QE-users] Reg. surface absorption energy
Akhil g.nair via users
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2024/05/22
[QE-users] ?????? [SPAM] pw.x k_points problem
???? via users
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2024/05/22
Re: [QE-users] Re - K_POINTS problem of band_interpolation.x
Paolo Giannozzi
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2024/05/22
Re: [QE-users] [SPAM] pw.x k_points problem
Paolo Giannozzi
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2024/05/22
[QE-users] [SPAM] pw.x k_points problem
???? via users
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2024/05/22
[QE-users] Web site issue
Giovanni Cantele
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2024/05/22
Re: [QE-users] hp.x - appropriate way to handle single dopant
Abdesalem Houari via users
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2024/05/22
Re: [QE-users] hp.x - appropriate way to handle single dopant
Abdul Muhaymin via users
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2024/05/21
Re: [QE-users] hp.x - appropriate way to handle single dopant
Abdesalem Houari via users
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2024/05/21
[QE-users] PAW potentials for s-block
Parvathy Parameswaran
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2024/05/20
[QE-users] hp.x - appropriate way to handle single dopant
Abdul Muhaymin via users
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2024/05/20
Re: [QE-users] how to choose the number of processors (-np with -npool)
Giovanni Cantele
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2024/05/20
[QE-users] Re - K_POINTS problem of band_interpolation.x
Ivan Carnimeo
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2024/05/20
[QE-users] how to choose the number of processors (-np with -npool)
H. BOUAFIA
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2024/05/20
Re: [QE-users] N2 unit cell
Giovanni Cantele
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2024/05/19
[QE-users] N2 unit cell
VISHVA JEET ANAND via users
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2024/05/19
Re: [QE-users] QE installation with libXC
Paolo Giannozzi
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2024/05/19
[QE-users] QE installation with libXC
Abdesalem Houari via users
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2024/05/18
Re: [QE-users] Re - K_POINTS problem of band_interpolation.x
赵帅
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2024/05/17
Re: [QE-users] Feo unit sell relax
VISHVA JEET ANAND via users
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2024/05/16
Re: [QE-users] Problem with DFPT using SCAN
Paolo Giannozzi
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2024/05/16
[QE-users] Problem with DFPT using SCAN
Nupur Mehra
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2024/05/16
Re: [QE-users] users Digest, Vol 202, Issue 12
Jing Lian Ng
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2024/05/16
Re: [QE-users] Error in routine memory_report (1): more bands than PWs!
Paolo Giannozzi
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2024/05/16
[QE-users] Re - K_POINTS problem of band_interpolation.x
Ivan Carnimeo
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2024/05/16
Re: [QE-users] [SPAM] temperature of the output electronic properties in QE
Md. Jahid Hasan Sagor
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2024/05/16
Re: [QE-users] [SPAM] temperature of the output electronic properties in QE
Husak Michal via users
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2024/05/16
[QE-users] temperature of the output electronic properties in QE
Md. Jahid Hasan Sagor
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2024/05/15
[QE-users] K_POINTS problem of band_interpolation.x
Shuai Zhao
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2024/05/15
Re: [QE-users] Feo unit sell relax
Giovanni Cantele
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2024/05/15
Re: [QE-users] Feo unit sell relax
Ing . Martin Matas
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2024/05/15
[QE-users] Feo unit sell relax
VISHVA JEET ANAND via users
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2024/05/15
[QE-users] Query about cif file
VISHVA JEET ANAND via users
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2024/05/15
[QE-users] Error in routine memory_report (1): more bands than PWs!
Максим Арсентьев
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2024/05/15
Re: [QE-users] [SPAM] Inquiry Regarding the libxc
Paolo Giannozzi
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2024/05/15
[QE-users] [SPAM] Inquiry Regarding the libxc
zhouchao via users
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2024/05/14
Re: [QE-users] Phonon calculation with DFT-D3 correction
Ghosh, Prasenjit
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2024/05/14
Re: [QE-users] Phonon calculation with DFT-D3 correction
Omar Ashour via users
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2024/05/14
[QE-users] Phonon calculation with DFT-D3 correction
Jing Lian Ng
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2024/05/14
[QE-users] Not able to converge Triplet O2 with quantum espresso v 7.2
AKHILESH SHARMA 22909003
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2024/05/14
[QE-users] Contradicted results of Thermo_pw code
Tarek Hammad
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2024/05/14
Re: [QE-users] Supercell relaxation
VISHVA JEET ANAND via users
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2024/05/13
Re: [QE-users] Supercell relaxation
Daniel Rothchild via users
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2024/05/13
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Giuseppe Mattioli
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2024/05/13
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Nicola Marzari via users
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2024/05/13
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Giuseppe Mattioli
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2024/05/13
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Antonio Cammarata via users
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2024/05/13
Re: [QE-users] Supercell relaxation
VISHVA JEET ANAND via users
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2024/05/13
Re: [QE-users] Supercell relaxation
Giovanni Cantele
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2024/05/13
[QE-users] Supercell relaxation
VISHVA JEET ANAND via users
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2024/05/13
[QE-users] [SPAM] QE Born effective charges and Dielectric Constant
孙昊冉
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2024/05/12
Re: [QE-users] Problem in running QE7.3
Paolo Giannozzi
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2024/05/12
Re: [QE-users] Problem in running QE7.3
Jayraj Anadani
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2024/05/12
[QE-users] Problem in running QE7.3
wangzongyi via users
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2024/05/10
Re: [QE-users] Magnetic moment
Paolo Giannozzi
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2024/05/10
Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation
Davide Ceresoli
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2024/05/10
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Paolo Giannozzi
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2024/05/10
Re: [QE-users] Optimal pw command line for large systems and only Gamma point
Giuseppe Mattioli
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2024/05/10
Re: [QE-users] Magnetic moment
Niharika Joshi via users
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2024/05/10
[QE-users] Magnetic moment
VISHVA JEET ANAND via users
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2024/05/09
[QE-users] Optimal pw command line for large systems and only Gamma point
Antonio Cammarata via users
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2024/05/09
Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material
Eesha Sanjay Andharia
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2024/05/09
Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation
Elham Rezaee
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2024/05/09
Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation
Davide Ceresoli
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2024/05/08
Re: [QE-users] Calculating absorption curve along XX and YY axis for 2D material
Eesha Sanjay Andharia
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2024/05/08
[QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation
Elham Rezaee
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2024/05/07
[QE-users] Calculating absorption curve along XX and YY axis for 2D material
Eesha Sanjay Andharia
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2024/05/07
[QE-users] Registrations to the PWTK-2024 Tutorial are now open!
Tone Kokalj
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2024/05/06
Re: [QE-users] Boltztrap Calculation
Elham Rezaee
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2024/05/06
[QE-users] Materials Square Upcoming Webinar: Accelerated Materials and Molecular Discovery with Self-Driving Labs
Gabriele Mogni
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2024/05/06
Re: [QE-users] Boltztrap Calculation
Elham Rezaee
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2024/05/06
[QE-users] Regarding choice of functional for van der Waal corrections
Sumantra Das
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2024/05/06
Re: [QE-users] Boltztrap Calculation
Davide Ceresoli
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2024/05/04
Re: [QE-users] Boltztrap Calculation
Elham Rezaee
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2024/05/04
Re: [QE-users] Boltztrap Calculation
Davide Ceresoli
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2024/05/04
[QE-users] Question about code in ccgdiagg.f90 (conjugate gradient solver)
H Wang via users
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2024/05/03
[QE-users] HP calculation can't find chi files after dividing calculations along q-points and perturbed atoms
O'Brien, Christopher John via users
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2024/05/03
[QE-users] Boltztrap Calculation
Elham Rezaee
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2024/05/02
[QE-users] error: could not find projections block in wannier90.nnkp
임용식
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2024/04/30
Re: [QE-users] Inquiry on Hubbard U Values for monolayer vs bulk
Nicola Marzari via users
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2024/04/30
[QE-users] Inquiry on Hubbard U Values for monolayer vs bulk
Zimmi Singh
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2024/04/29
[QE-users] [QE-GPU] Significant Slowdown in GPU Phonon Calculation Preparation
Yin-Ying Ting
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2024/04/28
Re: [QE-users] mutlicore usage for GPU.
Paolo Giannozzi
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2024/04/26
[QE-users] mutlicore usage for GPU.
Bhargab Kakati
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2024/04/25
Re: [QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials
Paolo Giannozzi
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2024/04/25
[QE-users] Inability of QE compiled for GPUs to read SG15 ONCV Potentials
Soham Ghosh
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2024/04/25
Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
Paolo Giannozzi
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2024/04/25
Re: [QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
Paolo Giannozzi
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2024/04/25
[QE-users] Issue Compiling QE 7.3 on MacOS 14.4.1
Robert Fleming via users
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2024/04/24
[QE-users] Inquiry on Suitable Q-Points for Phonon-Dispersion Calculation in Triclinic System
Elham Rezaee
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2024/04/24
[QE-users] Release of PWTK-3.0 & 1st Announcement of the Online PWTK Tutorial (20–24 May)
Tone Kokalj
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2024/04/23
Re: [QE-users] QE as a library
Lorenzo Paulatto
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2024/04/23
Re: [QE-users] QE as a library
Paolo Giannozzi
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2024/04/23
Re: [QE-users] ESM model with vacuum/metal boundary condition (bc3)
Minoru Otani
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2024/04/23
[QE-users] ESM model with vacuum/metal boundary condition (bc3)
Ghosh, Prasenjit
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2024/04/23
[QE-users] QE as a library
Alireza Ghasemi
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2024/04/22
Re: [QE-users] A strange error when using GPU accelerated ph.x
Paolo Giannozzi
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2024/04/19
[QE-users] How to calculate dynamical matrices along the high symmetry path without using any crystal symmetry
Shneha Biswas
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2024/04/19
[QE-users] Fail in drawing fat band
wangzongyi via users
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2024/04/19
[QE-users] [SPAM] error with parallel execution
孟令时
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2024/04/19
[QE-users] A strange error when using GPU accelerated ph.x
lq1998 via users
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2024/04/19
Re: [QE-users] Difference between data file saved inside outdir
Paolo Giannozzi
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2024/04/19
[QE-users] [SPAM] GPU for QE
Vor st via users
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2024/04/19
Re: [QE-users] lambda.x: at line 61 of file lambda.f90
Paolo Giannozzi
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2024/04/19
Re: [QE-users] lambda.x: at line 61 of file lambda.f90
Dawid Ciszewski
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2024/04/19
Re: [QE-users] QE 7.2 error required attribute rank not found
Paolo Giannozzi
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2024/04/19
Re: [QE-users] [SPAM] about relax-structure issue
Paolo Giannozzi
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2024/04/18
[QE-users] Phonon dispersion for graphene
Md. Jahid Hasan Sagor
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2024/04/18
[QE-users] [SPAM] about relax-structure issue
孙昊冉
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2024/04/18
Re: [QE-users] [SPAM] outRelax001.txt
Paolo Giannozzi
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2024/04/17
Re: [QE-users] [SPAM] outRelax001.txt
Paolo Giannozzi
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2024/04/17
[QE-users] [SPAM] outRelax001.txt
Vor st via users
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2024/04/16
Re: [QE-users] calculated number of k_points calculated different than instructed in the nscf input file
Paolo Giannozzi
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2024/04/16
[QE-users] calculated number of k_points calculated different than instructed in the nscf input file
wenusaras
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2024/04/16
[QE-users] MatSQ Upcoming Webinar | Tue. 30th of April: 2-3 PM CEST | How is materials modeling working for the industry?
Gabriele Mogni
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2024/04/16
Re: [QE-users] libgomp: TODO error while running pw.x
Paolo Giannozzi
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2024/04/16
Re: [QE-users] QE GPU ORTE_ERROR problem
Paolo Giannozzi
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2024/04/15
Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals
Marin Luca
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2024/04/15
Re: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals
Paolo Giannozzi
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2024/04/15
[QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals
Marin Luca
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2024/04/14
[QE-users] libgomp: TODO error while running pw.x
Bhargab Kakati
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2024/04/14
[QE-users] lambda.x: at line 61 of file lambda.f90
Dawid Ciszewski
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2024/04/12
[QE-users] QE 7.2 error required attribute rank not found
Sol Loja via users
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2024/04/11
Re: [QE-users] QE GPU ORTE_ERROR problem
Sitangshu Bhattacharya
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2024/04/11
[QE-users] QE GPU ORTE_ERROR problem
Sitangshu Bhattacharya
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2024/04/10
Re: [QE-users] Restart in hybrid HSE calculation
Paolo Giannozzi
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2024/04/10
Re: [QE-users] Quantum espresso fails to run with La any psedupotential
Gal Cohen
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2024/04/10
Re: [QE-users] Quantum espresso fails to run with La any psedupotential
Vahid Askarpour
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2024/04/10
[QE-users] Quantum espresso fails to run with La any psedupotential
Gal Cohen
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2024/04/10
[QE-users] Restart in hybrid HSE calculation
aleksandr.doma--- via users
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2024/04/09
Re: [QE-users] Effect of magnetic order on dynamic stability
Nicola Marzari via users
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2024/04/09
[QE-users] Effect of magnetic order on dynamic stability
Zimmi Singh
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2024/04/09
Re: [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen
sogenyi
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2024/04/08
Re: [QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen
Giovanni Cantele
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2024/04/08
[QE-users] Creating a 2 × 2 × 3 Surface of Crystal Structure with 10 Å Vacuum in Burai or XCrysDen
MOSES NTSIFUL
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2024/04/07
[QE-users] MAE calculations using QE6.7
Yashika Gautam via users