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Re: [QE-users] Last SCF step of a vc-relax job in DFT+U
Iurii TIMROV via users
Re: [QE-users] Last SCF step of a vc-relax job in DFT+U
Mahmoud Payami Shabestari
[QE-users] [SPAM] state surface
I . bezzaoui
[QE-users] Parallelization and Input/Output of wfc in QE
KRISHNENDU MUKHERJEE
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Stefano Baroni
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Pietro Bonfa'
[QE-users] Parallelization and Input/Output of wfc in QE
KRISHNENDU MUKHERJEE
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Pietro Davide Delugas
[QE-users] Parallelization and Input/Output of wfc in QE
KRISHNENDU MUKHERJEE
[QE-users] Parallelization and Input/Output of wfc in QE
KRISHNENDU MUKHERJEE
Re: [QE-users] hp.x : Error in routine hp_readin (1):
Iurii TIMROV via users
Re: [QE-users] hp.x : Error in routine hp_readin (1):
Paolo Giannozzi
Re: [QE-users] hp.x : Error in routine hp_readin (1):
Paolo Giannozzi
[QE-users] SIGSEGV with 7.1 but not 7.0
Johnson, Miles R.
Re: [QE-users] SIGSEGV with 7.1 but not 7.0
Paolo Giannozzi
Re: [QE-users] SIGSEGV with 7.1 but not 7.0
Paolo Giannozzi
[QE-users] PAW basis sets for the actinoids
Malte Sachs
[QE-users] scf convergency depends on the number of mpi processes !!!
Mahmoud Payami Shabestari via users
Re: [QE-users] scf convergency depends on the number of mpi processes !!!
Takahiro Chiba
Re: [QE-users] scf convergency depends on the number of mpi processes !!!
Mahmoud Payami Shabestari via users
Re: [QE-users] scf convergency depends on the number of mpi processes !!!
Paolo Giannozzi
Re: [QE-users] scf convergency depends on the number of mpi processes !!!
Mahmoud Payami Shabestari via users
Re: [QE-users] scf convergency depends on the number of mpi processes !!!
Paolo Giannozzi
Re: [QE-users] scf convergency depends on the number of mpi processes !!!
Mahmoud Payami Shabestari via users
[QE-users] No IR vibrational peak
홍장희
Re: [QE-users] No IR vibrational peak
Lorenzo Paulatto
Re: [QE-users] No IR vibrational peak
홍장희
Re: [QE-users] No IR vibrational peak
Paolo Giannozzi
[QE-users] high-temperature vc-md
Aleksandra Oranskaia
Re: [QE-users] high-temperature vc-md
Kazume NISHIDATE
[QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Vivekanand Shukla
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Iurii TIMROV via users
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Vivekanand Shukla
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Iurii TIMROV via users
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Thomas Brumme
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Kazume NISHIDATE
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Iurii TIMROV via users
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Vivekanand Shukla
Re: [QE-users] Problem in vc-relax calculation with Hubbard U in magnetic system
Iurii TIMROV via users
[QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Paolo Giannozzi
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Davide Ceresoli
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Paolo Giannozzi
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Riccardo Piombo uniroma1 via users
Re: [QE-users] Parallelization and Input/Output of wfc in QE
Paolo Giannozzi
[QE-users] [Extended] International Green Technology Competition by Materials Square
Dr.Mosab Banisalman
[QE-users] BOMD results
naval singh via users
[QE-users] BAD TERMINATION after relax calculation (QE 6.8)
Léo Gaspard
[QE-users] conflicting values for igcx
Levin Rojas, Natalia
Re: [QE-users] conflicting values for igcx
Fabrizio Ferrari Ruffino
Re: [QE-users] conflicting values for igcx
Stefano de Gironcoli
[QE-users] Installation Help
Md. Jahid Hasan Sagor
Re: [QE-users] Installation Help
chamaran
Re: [QE-users] Installation Help
Md. Jahid Hasan Sagor
Re: [QE-users] Installation Help
Zack Gainsforth
[QE-users] SCF calculation with no convergence
BRUNA NÁDIA NEVES DA SILVA
Re: [QE-users] SCF calculation with no convergence
Josue Itsman Clavijo Penagos
Re: [QE-users] SCF calculation with no convergence
Marcelo Falcão de Oliveira via users
Re: [QE-users] SCF calculation with no convergence
BRUNA NÁDIA NEVES DA SILVA
[QE-users] How to construct the input for multi-structural material ?
Impact Group via users
[QE-users] How to construct the input for multi-structural material ?
Impact Group via users
Re: [QE-users] How to construct the input for multi-structural material ?
Paolo Giannozzi
[QE-users] ERROR: Compiling under Intel oneAPI
chamaran
Re: [QE-users] ERROR: Compiling under Intel oneAPI
Jibiao Li
Re: [QE-users] ERROR: Compiling under Intel oneAPI
Paolo Giannozzi
Re: [QE-users] ERROR: Compiling under Intel oneAPI
chamaran
Re: [QE-users] ERROR: Compiling under Intel oneAPI
chamaran
[QE-users] hybrid fucntionals with any DFT one
Abdeslam Houari via users
Re: [QE-users] hybrid fucntionals with any DFT one
Giuseppe Mattioli
[QE-users] Help
osawlo safi
[QE-users] Why do I get multiple imaginary frequencies using nat-todo in QE 6.4
Yang-Caiyu via users
[QE-users] Interpretting projwfc.x output
Johnson, Miles R.
Re: [QE-users] Interpretting projwfc.x output
Paolo Giannozzi
Re: [QE-users] Interpretting projwfc.x output
Johnson, Miles R.
Re: [QE-users] Interpretting projwfc.x output
Johnson, Miles R.
[QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value
Mahmoud Payami Shabestari via users
Re: [QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value
Kazume NISHIDATE
Re: [QE-users] ERROR(FoX) xml_AddAttribute: Invalid character in value
Mahmoud Payami Shabestari via users
[QE-users] Is it possible to use different input_dft for different types of atoms
Jibiao Li
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Giuseppe Mattioli
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Lorenzo Paulatto
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Abdeslam Houari via users
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Lorenzo Paulatto
Re: [QE-users] Is it possible to use different input_dft for different types of atoms
Paolo Giannozzi
[QE-users] Why I can not reproduce ferromagnetic fcc Ni in QE 7.1
Jibiao Li
[QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1
Pietro Davide Delugas
Re: [QE-users] R: Why I can not reproduce ferromagnetic fcc Ni in QE 7.1
Ramesh Kumar Kamadurai via users
[QE-users] increasing system size for AIMD
naval singh via users
[QE-users] Compile QE 6.8
Riccardo Piombo uniroma1 via users
Re: [QE-users] Compile QE 6.8
Lorenzo Paulatto
Re: [QE-users] Compile QE 6.8
Paolo Giannozzi
Re: [QE-users] Compile QE 6.8
Riccardo Piombo uniroma1 via users
Re: [QE-users] Compile QE 6.8
Fabrizio Ferrari Ruffino
Re: [QE-users] Compile QE 6.8
Paolo Giannozzi
Re: [QE-users] Compile QE 6.8
Fabrizio Ferrari Ruffino
[QE-users] QE 7.1 compilation error
Jibiao Li
Re: [QE-users] QE 7.1 compilation error
Paolo Giannozzi
[QE-users] QE installation error in version 7.1
Jibiao Li
Re: [QE-users] QE installation error in version 7.1
pdelu...@sissa.it
[QE-users] Strange error for one q-point in ph.x in subroutine set_irr_sym.f90
Holzwarth, Natalie
[QE-users] CUDA errors
Christopher Moltisanti
Re: [QE-users] CUDA errors
Paolo Giannozzi
[QE-users] Erro while restarting a relax calculation file
ARKA PRAVA SARKAR via users
[QE-users] Dielectric constant calculations
Meysam Pazoki via users
[QE-users] [Webinar] Extracting Bonds from Bands: COHP and other Chemical-Bonding Tools via LOBSTER
Dr.Mosab Banisalman
[QE-users] Role of alpha_mix flag in electron-phonon calculations
Prarena Jamwal via users
[QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?
Sifuna James
Re: [QE-users] LDA+U with Spin Orbit coupling in VC-RELAX. Are forces computed?
Matteo Cococcioni
[QE-users] The pencil decomposition option
Elio Physics
Re: [QE-users] The pencil decomposition option
Lorenzo Bastonero
Re: [QE-users] The pencil decomposition option
Elio Physics
Re: [QE-users] The pencil decomposition option
Paolo Giannozzi
Re: [QE-users] The pencil decomposition option
Elio Physics
[QE-users] energy increase in nvt aimd simulation
naval singh via users
Re: [QE-users] energy increase in nvt aimd simulation
Lorenzo Paulatto
Re: [QE-users] energy increase in nvt aimd simulation
naval singh via users
[QE-users] nscf with Hubbard
Aleksandra Oranskaia
Re: [QE-users] nscf with Hubbard
Paolo Giannozzi
[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Jayraj Anadani
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Kazume NISHIDATE
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Jayraj Anadani
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Kazume NISHIDATE
Re: [QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
Jayraj Anadani
[QE-users] CPMD simualtion of metallic alloys upto 4 ps but RDF g(r) is not getting smooth
KRISHNENDU MUKHERJEE
Re: [QE-users] oscillations in G(V) diagram
Jakob Kraus
Re: [QE-users] oscillations in G(V) diagram
Lorenzo Paulatto
[QE-users] SG15 Norm-Conserving Pseudopotentials: need a scalar relativistic NCPP for Hg with wavefunctions for projections
alpin novianus via users
[QE-users] Regarding antiferromagnetic state energy calculation
DHILSHADA V.N.
Re: [QE-users] Regarding antiferromagnetic state energy calculation
Giuseppe Mattioli
Re: [QE-users] oscillations in G(V) diagrams
Lorenzo Bastonero
Re: [QE-users] oscillations in G(V) diagrams
Lorenzo Paulatto
[QE-users] No or band convergence for WS2 bilayer
Giovanni Cantele
[QE-users] International Green Technology Competition by Materials Square
Dr.Mosab Banisalman
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Paolo Giannozzi
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Paolo Giannozzi
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Paolo Giannozzi
Re: [QE-users] Again Fatal error in PMPI_Comm_free
Yang Liu
Re: [QE-users] users Digest, Vol 184, Issue 3
Yang Liu
[QE-users] error compiling QE: gen_us_dj_gpu.f90, "Cannot open module file 'device_fbuff_m.mod' "
dlduran
Re: [QE-users] error compiling QE: gen_us_dj_gpu.f90, "Cannot open module file 'device_fbuff_m.mod' "
Paolo Giannozzi
[QE-users] Pseudopotentials for magnetized computations
Johnson, Miles R.
Re: [QE-users] Pseudopotentials for magnetized computations
MARRAZZO ANTIMO
Re: [QE-users] Pseudopotentials for magnetized computations
MARRAZZO ANTIMO
[QE-users] QE7.0 Berry phase polarization calculation inconsistency and strange numeric results
Aykut Turfanda
[QE-users] epsilon.x jdos
Aleksandra Oranskaia
Re: [QE-users] epsilon.x jdos
Paolo Giannozzi
[QE-users] [Solved]Error in SCF calculation with QE-7.1
Yang Liu
[QE-users] Environ/QEv7.1 convergence of bands error
souloke sen
[QE-users] Error in SCF calculation with QE-7.1
Yang Liu
[QE-users] Surface band structure
imane BEZZAOUI
[QE-users] reading output generated from Band.x
KRISHNENDU MUKHERJEE
[QE-users] open_grid for epsilon.x
Aleksandra Oranskaia
Re: [QE-users] open_grid for epsilon.x
Lorenzo Paulatto
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Xin Jin
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Paolo Giannozzi
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Xin Jin
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Paolo Giannozzi
[QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
KRISHNENDU MUKHERJEE
Re: [QE-users] Parallel computing of QE7.1 vc-relax crashes when using large number of processors
Xin Jin
[QE-users] Comparison of k_points for two different inputs of BCC structure
KRISHNENDU MUKHERJEE
Re: [QE-users] Comparison of k_points for two different inputs of BCC structure
Xin Jin
Re: [QE-users] Comparison of k_points for two different inputs of BCC structure
KRISHNENDU MUKHERJEE
[QE-users] m4 command missing - 7.1 QE does not compile libfox
Michal Husak via users
[QE-users] error with virtual_v2.x
Lucian D. Filip
Re: [QE-users] error with virtual_v2.x
Lorenzo Paulatto
[QE-users] Again Fatal error in PMPI_Comm_free
Michal Husak via users
[QE-users] Electron Phonon Calculation: tolerance limit for P
Ramesh Kumar Kamadurai via users
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
mkondrin
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
Bidault, Xavier
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
mkondrin
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
Ramesh Kumar Kamadurai via users
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
mkondrin
Re: [QE-users] Electron Phonon Calculation: tolerance limit for P
Ramesh Kumar Kamadurai via users
Re: [QE-users] Quantum espresso 7.1
Tom Demeyere
[QE-users] R: Quantum espresso 7.1
Pietro Davide Delugas
[QE-users] reading output generated from Band.x
MD NILOY KHAN
[QE-users] Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3
Holzwarth, Natalie
[QE-users] Possible resolution of previous post on mysterious ph.x error
Holzwarth, Natalie
[QE-users] Berry phase polarization results
Aykut Turfanda
[QE-users] what is the unit of kpoint.x output
KRISHNENDU MUKHERJEE
Re: [QE-users] what is the unit of kpoint.x output
Paolo Giannozzi
[QE-users] what is the unit of kpoint.x output
lyzhao
[QE-users] the position of the maximal velance band
jy95vowa
[QE-users] Compile error of Quantum espresso 7.1
Xiangyan Hou
Re: [QE-users] Compile error of Quantum espresso 7.1
Paolo Giannozzi
Re: [QE-users] Compile error of Quantum espresso 7.1
Xiangyan Hou
[QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO
Sifuna James
Re: [QE-users] SPIN ORBIT COUPLING & LDAU IN QUANTUM ESPRESSO
Iurii TIMROV via users
[QE-users] tr2_ph parameter in phonon calculations
Banhi Chatterjee
[QE-users] Wavefunction format
Pavel Ondračka
Re: [QE-users] Wavefunction format
Paolo Giannozzi
[QE-users] [SPAM] About the usage of occupations in QE
JingTing via users
[QE-users] convergence issue cant be reolved
naval singh via users
[QE-users] Error message when running ./configure
Andrey Kutepov
Re: [QE-users] Error message when running ./configure
Paolo Giannozzi
Earlier messages
Later messages