Messages by Date
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2022/11/25
[QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Vivekanand Shukla
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2022/11/25
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
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2022/11/25
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Davide Ceresoli
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2022/11/24
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
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2022/11/23
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Paolo Giannozzi
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2022/11/23
[QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
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2022/11/22
[QE-users] [Extended] International Green Technology Competition by Materials Square
Dr.Mosab Banisalman
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2022/11/22
Re: [QE-users] Installation Help
Zack Gainsforth
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2022/11/22
[QE-users] BOMD results
naval singh via users
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2022/11/22
Re: [QE-users] SCF calculation with no convergence
BRUNA NÁDIA NEVES DA SILVA
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2022/11/22
[QE-users] BAD TERMINATION after relax calculation (QE 6.8)
Léo Gaspard
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2022/11/22
Re: [QE-users] conflicting values for igcx
Stefano de Gironcoli
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2022/11/22
Re: [QE-users] conflicting values for igcx
Fabrizio Ferrari Ruffino
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2022/11/22
[QE-users] conflicting values for igcx
Levin Rojas, Natalia
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2022/11/21
Re: [QE-users] Installation Help
Md. Jahid Hasan Sagor
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2022/11/21
Re: [QE-users] Installation Help
chamaran
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2022/11/21
[QE-users] Installation Help
Md. Jahid Hasan Sagor
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2022/11/21
Re: [QE-users] SCF calculation with no convergence
Marcelo Falcão de Oliveira via users
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2022/11/21
Re: [QE-users] SCF calculation with no convergence
Josue Itsman Clavijo Penagos
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2022/11/21
[QE-users] SCF calculation with no convergence
BRUNA NÁDIA NEVES DA SILVA
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2022/11/20
Re: [QE-users] ERROR: Compiling under Intel oneAPI
chamaran
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2022/11/20
Re: [QE-users] ERROR: Compiling under Intel oneAPI
chamaran
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2022/11/20
Re: [QE-users] How to construct the input for multi-structural material ?
Paolo Giannozzi
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2022/11/20
[QE-users] How to construct the input for multi-structural material ?
Impact Group via users
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2022/11/20
[QE-users] How to construct the input for multi-structural material ?
Impact Group via users
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2022/11/20
Re: [QE-users] ERROR: Compiling under Intel oneAPI
Paolo Giannozzi
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2022/11/20
Re: [QE-users] ERROR: Compiling under Intel oneAPI
Jibiao Li
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2022/11/20
[QE-users] ERROR: Compiling under Intel oneAPI
chamaran
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2022/11/20
Re: [QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1
Ramesh Kumar Kamadurai via users
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2022/11/19
Re: [QE-users] hybrid fucntionals with any DFT one
Giuseppe Mattioli
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2022/11/19
[QE-users] hybrid fucntionals with any DFT one
Abdeslam Houari via users
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2022/11/18
Re: [QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value
Mahmoud Payami Shabestari via users
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2022/11/18
[QE-users] Help
osawlo safi
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2022/11/18
[QE-users] Why do I get multiple imaginary frequencies using nat-todo in QE 6.4
Yang-Caiyu via users
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2022/11/17
Re: [QE-users] Interpretting projwfc.x output
Johnson, Miles R.
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2022/11/17
Re: [QE-users] Interpretting projwfc.x output
Johnson, Miles R.
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2022/11/17
Re: [QE-users] Interpretting projwfc.x output
Paolo Giannozzi
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2022/11/17
[QE-users] Interpretting projwfc.x output
Johnson, Miles R.
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2022/11/17
Re: [QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value
Kazume NISHIDATE
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2022/11/17
Re: [QE-users] Compile QE 6.8
Paolo Giannozzi
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2022/11/17
[QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value
Mahmoud Payami Shabestari via users
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2022/11/17
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Paolo Giannozzi
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2022/11/17
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Lorenzo Paulatto
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2022/11/17
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Abdeslam Houari via users
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2022/11/17
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Lorenzo Paulatto
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2022/11/17
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Giuseppe Mattioli
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2022/11/17
[QE-users] Is it possible to use different input_dft for different types of atoms
Jibiao Li
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2022/11/17
Re: [QE-users] Compile QE 6.8
Fabrizio Ferrari Ruffino
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2022/11/17
Re: [QE-users] Compile QE 6.8
Riccardo Piombo uniroma1 via users
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2022/11/17
[QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1
Pietro Davide Delugas
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2022/11/16
[QE-users] Why I can not reproduce ferromagnetic fcc Ni in QE 7.1
Jibiao Li
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2022/11/16
Re: [QE-users] CUDA errors
Paolo Giannozzi
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2022/11/16
[QE-users] increasing system size for AIMD
naval singh via users
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2022/11/16
Re: [QE-users] QE 7.1 compilation error
Paolo Giannozzi
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2022/11/16
Re: [QE-users] Compile QE 6.8
Paolo Giannozzi
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2022/11/16
Re: [QE-users] Compile QE 6.8
Fabrizio Ferrari Ruffino
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2022/11/16
Re: [QE-users] Compile QE 6.8
Lorenzo Paulatto
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2022/11/16
[QE-users] Compile QE 6.8
Riccardo Piombo uniroma1 via users
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2022/11/16
[QE-users] QE 7.1 compilation error
Jibiao Li
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2022/11/16
Re: [QE-users] QE installation error in version 7.1
pdelu...@sissa.it
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2022/11/15
[QE-users] QE installation error in version 7.1
Jibiao Li
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2022/11/15
[QE-users] Strange error for one q-point in ph.x in subroutine set_irr_sym.f90
Holzwarth, Natalie
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2022/11/11
[QE-users] CUDA errors
Christopher Moltisanti
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2022/11/10
[QE-users] Erro while restarting a relax calculation file
ARKA PRAVA SARKAR via users
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2022/11/10
[QE-users] Dielectric constant calculations
Meysam Pazoki via users
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2022/11/09
[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
KRISHNENDU MUKHERJEE
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2022/11/09
[QE-users] [Webinar] Extracting Bonds from Bands: COHP and other Chemical-Bonding Tools via LOBSTER
Dr.Mosab Banisalman
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2022/11/09
[QE-users] Role of alpha_mix flag in electron-phonon calculations
Prarena Jamwal via users
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2022/11/09
Re: [QE-users] nscf with Hubbard
Paolo Giannozzi
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2022/11/09
Re: [QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?
Matteo Cococcioni
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2022/11/09
[QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?
Sifuna James
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2022/11/09
Re: [QE-users] The pencil decomposition option
Elio Physics
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2022/11/09
Re: [QE-users] The pencil decomposition option
Elio Physics
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2022/11/09
Re: [QE-users] The pencil decomposition option
Paolo Giannozzi
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2022/11/09
Re: [QE-users] The pencil decomposition option
Lorenzo Bastonero
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2022/11/09
[QE-users] The pencil decomposition option
Elio Physics
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2022/11/08
Re: [QE-users] energy increase in nvt aimd simulation
naval singh via users
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2022/11/08
Re: [QE-users] energy increase in nvt aimd simulation
Lorenzo Paulatto
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2022/11/08
[QE-users] energy increase in nvt aimd simulation
naval singh via users
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2022/11/08
[QE-users] nscf with Hubbard
Aleksandra Oranskaia
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2022/11/07
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Jayraj Anadani
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2022/11/07
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Kazume NISHIDATE
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2022/11/07
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Jayraj Anadani
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2022/11/07
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Kazume NISHIDATE
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2022/11/07
Re: [QE-users] Regarding antiferromagnetic state energy calculation
Giuseppe Mattioli
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2022/11/07
[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Jayraj Anadani
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2022/11/07
Re: [QE-users] oscillations in G(V) diagram
Lorenzo Paulatto
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2022/11/07
Re: [QE-users] Comparison of k_points for two different inputs of BCC structure
KRISHNENDU MUKHERJEE
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2022/11/06
Re: [QE-users] oscillations in G(V) diagram
Jakob Kraus
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2022/11/06
[QE-users] SG15 Norm-Conserving Pseudopotentials: need a scalar relativistic NCPP for Hg with wavefunctions for projections
alpin novianus via users
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2022/11/06
[QE-users] Regarding antiferromagnetic state energy calculation
DHILSHADA V.N.
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2022/11/05
Re: [QE-users] oscillations in G(V) diagrams
Lorenzo Paulatto
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2022/11/05
Re: [QE-users] oscillations in G(V) diagrams
Lorenzo Bastonero
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2022/11/04
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
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2022/11/04
[QE-users] No or band convergence for WS2 bilayer
Giovanni Cantele
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2022/11/04
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Paolo Giannozzi
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2022/11/03
[QE-users] International Green Technology Competition by Materials Square
Dr.Mosab Banisalman
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2022/11/03
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
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2022/11/03
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Paolo Giannozzi
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2022/11/03
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
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2022/11/03
Re: [QE-users] error compiling QE: gen_us_dj_gpu.f90, "Cannot open module file 'device_fbuff_m.mod' "
Paolo Giannozzi
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2022/11/03
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Paolo Giannozzi
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2022/11/03
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
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2022/11/03
Re: [QE-users] users Digest, Vol 184, Issue 3
Yang Liu
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2022/11/02
[QE-users] Again Fatal error in PMPI_Comm_free
Michal Husak via users
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2022/11/02
Re: [QE-users] error with virtual_v2.x
Lorenzo Paulatto
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2022/11/01
Re: [QE-users] open_grid for epsilon.x
Lorenzo Paulatto
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2022/11/01
Re: [QE-users] Pseudopotentials for magnetized computations
MARRAZZO ANTIMO
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2022/11/01
Re: [QE-users] Pseudopotentials for magnetized computations
MARRAZZO ANTIMO
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2022/11/01
[QE-users] error compiling QE: gen_us_dj_gpu.f90, "Cannot open module file 'device_fbuff_m.mod' "
dlduran
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2022/10/31
[QE-users] Pseudopotentials for magnetized computations
Johnson, Miles R.
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2022/10/31
[QE-users] QE7.0 Berry phase polarization calculation inconsistency and strange numeric results
Aykut Turfanda
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2022/10/31
[QE-users] m4 command missing - 7.1 QE does not compile libfox
Michal Husak via users
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2022/10/31
Re: [QE-users] Comparison of k_points for two different inputs of BCC structure
Xin Jin
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2022/10/31
[QE-users] Comparison of k_points for two different inputs of BCC structure
KRISHNENDU MUKHERJEE
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2022/10/31
Re: [QE-users] epsilon.x jdos
Paolo Giannozzi
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2022/10/31
[QE-users] epsilon.x jdos
Aleksandra Oranskaia
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2022/10/30
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Xin Jin
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2022/10/30
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Paolo Giannozzi
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2022/10/30
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Xin Jin
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2022/10/30
[QE-users] [Solved]Error in SCF calculation with QE-7.1
Yang Liu
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2022/10/30
[QE-users] Environ/QEv7.1 convergence of bands error
souloke sen
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2022/10/30
[QE-users] Error in SCF calculation with QE-7.1
Yang Liu
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2022/10/30
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Paolo Giannozzi
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2022/10/29
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
KRISHNENDU MUKHERJEE
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2022/10/29
[QE-users] Surface band structure
imane BEZZAOUI
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2022/10/29
[QE-users] reading output generated from Band.x
KRISHNENDU MUKHERJEE
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2022/10/29
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
mkondrin
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2022/10/29
[QE-users] open_grid for epsilon.x
Aleksandra Oranskaia
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2022/10/29
Re: [QE-users] mixing distances
Aleksandra Oranskaia
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2022/10/28
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
Ramesh Kumar Kamadurai via users
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2022/10/28
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
Ramesh Kumar Kamadurai via users
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2022/10/28
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Xin Jin
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2022/10/28
[QE-users] error with virtual_v2.x
Lucian D. Filip
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2022/10/27
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
mkondrin
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2022/10/27
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
Bidault, Xavier
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2022/10/27
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
mkondrin
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2022/10/27
[QE-users] Electron Phonon Calculation: tolerance limit for P
Ramesh Kumar Kamadurai via users
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2022/10/26
[QE-users] Possible resolution of previous post on mysterious ph.x error
Holzwarth, Natalie
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2022/10/26
[QE-users] R: Quantum espresso 7.1
Pietro Davide Delugas
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2022/10/26
Re: [QE-users] Quantum espresso 7.1
Tom Demeyere
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2022/10/26
[QE-users] reading output generated from Band.x
MD NILOY KHAN
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2022/10/25
[QE-users] Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3
Holzwarth, Natalie
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2022/10/25
[QE-users] Berry phase polarization results
Aykut Turfanda
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2022/10/24
Re: [QE-users] what is the unit of kpoint.x output
Paolo Giannozzi
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2022/10/24
[QE-users] what is the unit of kpoint.x output
KRISHNENDU MUKHERJEE
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2022/10/24
[QE-users] what is the unit of kpoint.x output
lyzhao
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2022/10/22
[QE-users] the position of the maximal velance band
jy95vowa
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2022/10/22
Re: [QE-users] Compile error of Quantum espresso 7.1
Xiangyan Hou
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2022/10/22
Re: [QE-users] Compile error of Quantum espresso 7.1
Paolo Giannozzi
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2022/10/22
Re: [QE-users] Wavefunction format
Paolo Giannozzi
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2022/10/22
Re: [QE-users] Error message when running ./configure
Paolo Giannozzi
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2022/10/21
[QE-users] Compile error of Quantum espresso 7.1
Xiangyan Hou
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2022/10/21
Re: [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO
Iurii TIMROV via users
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2022/10/21
[QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO
Sifuna James
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2022/10/20
[QE-users] tr2_ph parameter in phonon calculations
Banhi Chatterjee
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2022/10/20
[QE-users] Wavefunction format
Pavel Ondračka
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2022/10/19
[QE-users] [SPAM] About the usage of occupations in QE
JingTing via users
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2022/10/19
[QE-users] convergence issue cant be reolved
naval singh via users
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2022/10/19
[QE-users] Error message when running ./configure
Andrey Kutepov
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2022/10/19
Re: [QE-users] Difference in k-path for electron and phonon bands
Arthur Arthur via users
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2022/10/19
Re: [QE-users] Difference in k-path for electron and phonon bands
Marcelo Falcão de Oliveira via users
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2022/10/19
[QE-users] Different SCF energy when # of MPI is changed
KRISHNENDU MUKHERJEE
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2022/10/19
[QE-users] What is the artifact of the Pt valence density referred to in example04 of the Environ module?
Anson Thomas
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2022/10/19
Re: [QE-users] Difference in k-path for electron and phonon bands
Giovanni Cantele
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2022/10/19
Re: [QE-users] Different SCF energy when # of MPI is changed
Takahiro Chiba
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2022/10/18
Re: [QE-users] mixing distances
Giuseppe Mattioli
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2022/10/18
[QE-users] Questions about modify the electron occupation and calculate the electron concentration
JingTing via users
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2022/10/17
[QE-users] mixing distances
Aleksandra Oranskaia
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2022/10/17
Re: [QE-users] users Digest, Vol 183, Issue 13
imane BEZZAOUI
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2022/10/17
Re: [QE-users] users Digest, Vol 183, Issue 13
imane BEZZAOUI
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2022/10/17
[QE-users] questions about obtaining the transition matrix elements of momentum operator
jy95vowa
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2022/10/17
Re: [QE-users] Calculation of high spin and low spin states in a single atom
Giuseppe Mattioli
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2022/10/17
[QE-users] Calculation of high spin and low spin states in a single atom
DHILSHADA V.N.
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2022/10/15
[QE-users] how to obtain the transition matrix elements of momentum operator
jy95vowa
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2022/10/14
[QE-users] how to compile QE with pre-installed openblas and fftw libraries
Geng Sun
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2022/10/14
Re: [QE-users] the band structure of Au(111)
Giovanni Cantele
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2022/10/14
Re: [QE-users] the band structure of Au(111)
BARRETEAU Cyrille
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2022/10/14
[QE-users] the band structure of Au(111)
imane BEZZAOUI
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2022/10/13
[QE-users] [Webinar] First-principles calculations of electron-phonon interactions
Dr.Mosab Banisalman
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2022/10/13
Re: [QE-users] Old variables and new variables
Riccardo Piombo uniroma1 via users
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2022/10/13
Re: [QE-users] Old variables and new variables
Paolo Giannozzi
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2022/10/13
[QE-users] Old variables and new variables
Riccardo Piombo uniroma1 via users
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2022/10/12
Re: [QE-users] Effective mass
patrizio . graziosi
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2022/10/12
[QE-users] Effective mass
Mayuri Bora
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2022/10/12
[QE-users] Effective mass
Mayuri Bora
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2022/10/12
Re: [QE-users] surface band structure of Au(111)
BARRETEAU Cyrille
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2022/10/11
[QE-users] surface band structure of Au(111)
imane BEZZAOUI
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2022/10/11
Re: [QE-users] slow initialization
Paolo Giannozzi
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2022/10/11
[QE-users] slow initialization
Geng Sun
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2022/10/10
[QE-users] Not able to solve the error: Too many bands not converged error in vc-relax calculation
Eesha Sanjay Andharia
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2022/10/10
Re: [QE-users] Problem with gipaw.x calculation
Paolo Giannozzi
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2022/10/10
[QE-users] Problem with gipaw.x calculation
Andres Tellez Mora
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2022/10/09
Re: [QE-users] ibrav = -12 xml error
Paolo Giannozzi
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2022/10/09
Re: [QE-users] ibrav = -12 xml error
Tom Demeyere
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2022/10/09
Re: [QE-users] ibrav = -12 xml error
Tom Demeyere
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2022/10/09
Re: [QE-users] ibrav = -12 xml error
Paolo Giannozzi
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2022/10/09
Re: [QE-users] ibrav = -12 xml error
Tom Demeyere
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2022/10/09
Re: [QE-users] ibrav = -12 xml error
Paolo Giannozzi
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2022/10/09
[QE-users] ibrav = -12 xml error
Tom Demeyere