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2023/10/30 Re: [QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost. [email protected]
2023/10/30 [QE-users] optimization using MBD Corina Urdaniz
2023/10/30 Re: [QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost. Ramesh Kumar Kamadurai via users
2023/10/29 [QE-users] About Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost. [email protected]
2023/10/27 [QE-users] Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost. [email protected]
2023/10/27 Re: [QE-users] Error in routine seqopn [email protected]
2023/10/27 [QE-users] Error in routine seqopn Akhil g.nair via users
2023/10/27 [QE-users] Phonon calculations, is it possible to calculater lraman (Raman) without calculating the the repentation Self-consistent Calculation again, it is a lot of cost. [email protected]
2023/10/25 Re: [QE-users] Born Huang and Huang invariance conditions Elio Physics
2023/10/25 Re: [QE-users] Born Huang and Huang invariance conditions Changpeng Lin via users
2023/10/25 Re: [QE-users] Born Huang and Huang invariance conditions Nicola Marzari via users
2023/10/25 [QE-users] Born Huang and Huang invariance conditions Elio Physics
2023/10/25 Re: [QE-users] Compilation error of quantum espresso 7.2 with nvfortran Paolo Giannozzi
2023/10/24 [QE-users] not orthogonal operation XI Wenlong
2023/10/24 Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies [email protected]
2023/10/24 Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies Lorenzo Bastonero
2023/10/24 Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies [email protected]
2023/10/24 [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies [email protected]
2023/10/24 [QE-users] Compilation error of quantum espresso 7.2 with nvfortran Collins Nganou
2023/10/23 [QE-users] can i use this trick to do faster MD calculation using pw.x ? KRISHNENDU MUKHERJEE
2023/10/18 Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Jayraj Anadani
2023/10/18 Re: [QE-users] pw.x does not recognize pseudopotential file Paolo Giannozzi
2023/10/18 Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Kazume NISHIDATE
2023/10/18 Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Jayraj Anadani
2023/10/18 Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Nicola Marzari via users
2023/10/18 [QE-users] can i use this trick to do faster MD calculation using pw.x ? Jayraj Anadani
2023/10/17 [QE-users] Query on AIMD simulation with pw.x code in QE and LAMMPS MD simulation. Jayraj Anadani
2023/10/16 Re: [QE-users] Naive questions about input files 2D perovskite phonon calculation Lorenzo Bastonero
2023/10/16 Re: [QE-users] pw.x does not recognize pseudopotential file Luiz Felipe
2023/10/16 Re: [QE-users] pw.x does not recognize pseudopotential file [email protected]
2023/10/16 [QE-users] Naive questions about input files 2D perovskite phonon calculation [email protected]
2023/10/16 [QE-users] Query related the comparision of LAMMPS MD simulation and AIMD simulation with pw.x code Jayraj Anadani
2023/10/15 Re: [QE-users] REGARDING ERROR IN HSE CALCULATION Lorenzo Paulatto
2023/10/14 [QE-users] TDDFPT imaginary and real parts of the dielectric function. Elio Physics
2023/10/14 Re: [QE-users] REGARDING ERROR IN HSE CALCULATION Hsin-Yu Ko
2023/10/14 [QE-users] REGARDING ERROR IN HSE CALCULATION Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
2023/10/12 [QE-users] Electron-phonon-wannier Timon Moško
2023/10/11 [QE-users] [Webinar] Multiscale and data-driven methods for the simulation of material failure Dr.Mosab Banisalman
2023/10/11 Re: [QE-users] QE-TDDFT ivanpck-cetmic.unlp.edu.ar via users
2023/10/11 Re: [QE-users] QE-TDDFT Kazume NISHIDATE
2023/10/11 Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Iurii Timrov via users
2023/10/11 [QE-users] QE-TDDFT 马雨薇
2023/10/11 [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems 马雨薇
2023/10/11 Re: [QE-users] QE-TDDFT ivanpck-cetmic.unlp.edu.ar via users
2023/10/11 Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Iurii Timrov via users
2023/10/11 [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems 马雨薇
2023/10/11 Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Kazume NISHIDATE
2023/10/11 Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Iurii Timrov via users
2023/10/11 [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems 马雨薇
2023/10/11 [QE-users] QE-TDDFT 马雨薇
2023/10/11 Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges Dorde DANGIC
2023/10/11 Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges Iurii Timrov via users
2023/10/11 [QE-users] Self-consistent calculation of Hubbard U parameter diverges Dorde DANGIC
2023/10/10 Re: [QE-users] question about upf2plotcore.sh Ishiyama , Takahisa_石山貴久
2023/10/10 Re: [QE-users] question about upf2plotcore.sh Paolo Giannozzi
2023/10/10 [QE-users] question about upf2plotcore.sh Ishiyama , Takahisa_石山貴久
2023/10/08 [QE-users] how to plot the figure of spin charge density ? Yue Qiang
2023/10/07 Re: [QE-users] Job stopped on wfcs are random step Paolo Giannozzi
2023/10/07 Re: [QE-users] Problems instaling QE-7.2 Paolo Giannozzi
2023/10/07 [QE-users] Job stopped on wfcs are random step Aziz Ogutlu
2023/10/06 [QE-users] Problems instaling QE-7.2 Luiz Felipe
2023/10/06 [QE-users] Compute the higer order commutator [r, [r, H]], or in other sense commutator between r and the commutator between r and nonlocal potential Tiwari, Vishal
2023/10/06 Re: [QE-users] Test + Postdoctoral position Paolo Giannozzi
2023/10/06 [QE-users] Test + Postdoctoral position Paolo Giannozzi
2023/09/22 [QE-users] Error in routine davcio (25): Collins Nganou
2023/09/22 [QE-users] fatbands plot using run_example code in QE v7.2 RAJESH Dutta
2023/09/22 Re: [QE-users] Infrared Intensity - unexpected values Paolo Giannozzi
2023/09/22 Re: [QE-users] Regarding error in hp.x calculation Stefano Baroni
2023/09/22 Re: [QE-users] Regarding error in hp.x calculation Iurii Timrov via users
2023/09/22 [QE-users] Regarding error in hp.x calculation Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
2023/09/21 Re: [QE-users] Error in Hubbard calculations Lorenzo Paulatto
2023/09/21 [QE-users] Error in Hubbard calculations Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
2023/09/20 Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
2023/09/20 [QE-users] Regarding screened exchange LDA calculations in quantum espresso Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
2023/09/19 Re: [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
2023/09/19 [QE-users] Infrared Intensity - unexpected values ivanpck-cetmic.unlp.edu.ar via users
2023/09/19 Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
2023/09/19 Re: [QE-users] Bond population Guido Menichetti
2023/09/18 [QE-users] Bond population Akhil g.nair via users
2023/09/18 Re: [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
2023/09/18 Re: [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
2023/09/18 Re: [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
2023/09/18 [QE-users] R: one question about the matrix element calculation Pietro Davide Delugas
2023/09/17 [QE-users] one question about the matrix element calculation Yu, Jingjing
2023/09/17 [QE-users] Error in bands.x calculation Sri Mainak Mukherjee, Doctoral Research Scholar, Chemistry, SSSIHL
2023/09/16 [QE-users] Regarding charged Vacancy Satyasiban Dash ph19d005
2023/09/15 Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
2023/09/15 [QE-users] Query Regarding Car-Parrinello Molecular Dynamics Convergence Vinay Maithani
2023/09/15 Re: [QE-users] Regarding error in epsilon.x file Andrea Ferretti
2023/09/15 [QE-users] Regarding error in epsilon.x file Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
2023/09/14 [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
2023/09/14 Re: [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
2023/09/14 [QE-users] R: QE compilation for Mac with Intel processor Pietro Davide Delugas
2023/09/13 [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
2023/09/13 Re: [QE-users] Why I can't compute the optical properties of my supercell? Paolo Giannozzi
2023/09/13 [QE-users] [Webinar] Materials informatics: Moving beyond screening via generative machine learning models Dr.Mosab Banisalman
2023/09/12 Re: [QE-users] Why I can't compute the optical properties of my supercell? Paolo Giannozzi
2023/09/12 Re: [QE-users] Spin counting in hp.x with paramagnetic metals Nicola Marzari via users
2023/09/12 Re: [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
2023/09/12 Re: [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
2023/09/12 Re: [QE-users] Spin counting in hp.x with paramagnetic metals Iurii Timrov via users
2023/09/12 Re: [QE-users] Spin counting in hp.x with paramagnetic metals Iurii Timrov via users
2023/09/12 [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
2023/09/11 [QE-users] xpetra.x input file Akhil g.nair via users
2023/09/11 Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM Paolo Giannozzi
2023/09/09 Re: [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM Paolo Giannozzi
2023/09/08 [QE-users] Intel MKL Error: Parameter 10 was incorrect on entry to ZGEMM Aziz Ogutlu
2023/09/08 [QE-users] VDD charges and fractional PPs Tom Demeyere via users
2023/09/07 [QE-users] Query about axis conversion poonamsharma
2023/09/07 [QE-users] Berry Phase summary of polarization and conductivity Rameswar Bhattacharjee
2023/09/05 [QE-users] Pseudopotential with hole Akhil g.nair via users
2023/09/05 Re: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x Iurii Timrov via users
2023/09/04 [QE-users] How to decide q1, q2, and q3?? turbo_eels.x Akhil g.nair via users
2023/09/04 Re: [QE-users] question about last steps of vc-relax Nicola Marzari via users
2023/09/04 Re: [QE-users] question about last steps of vc-relax Paolo Giannozzi
2023/09/04 [QE-users] question about last steps of vc-relax Konstantin Glazyrin
2023/09/04 Re: [QE-users] Problem with turbo_spectrum.x Iurii Timrov via users
2023/09/04 Re: [QE-users] [SPAM] QE7bug Paolo Giannozzi
2023/09/03 [QE-users] Problem with turbo_spectrum.x Akhil g.nair via users
2023/09/02 Re: [QE-users] Missing empty state in SCF calculation Kazume NISHIDATE
2023/09/02 Re: [QE-users] Missing empty state in SCF calculation Lorenzo Sponza
2023/09/01 Re: [QE-users] Missing empty state in SCF calculation Stefano Baroni
2023/09/01 Re: [QE-users] Missing empty state in SCF calculation Paolo Giannozzi
2023/09/01 Re: [QE-users] Missing empty state in SCF calculation Lorenzo Sponza
2023/09/01 Re: [QE-users] Missing empty state in SCF calculation Paolo Giannozzi
2023/09/01 [QE-users] Missing empty state in SCF calculation Lorenzo Sponza
2023/09/01 [QE-users] On the use of the modified Becke-Johnson (TB09) functional Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
2023/08/31 Re: [QE-users] Error while compiling Unfold with Quantum ESPRESSO Pietro Bonfa'
2023/08/30 Re: [QE-users] Problem while running QE Paolo Giannozzi
2023/08/30 [QE-users] Print the gradient and Laplacian of the charge density Ayoub Aouina
2023/08/30 Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation Owens, Jonathan (GE Vernova, US)
2023/08/30 Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation Paolo Giannozzi
2023/08/30 Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation Owens, Jonathan (GE Vernova, US)
2023/08/30 Re: [QE-users] disk space consumption Paolo Giannozzi
2023/08/30 Re: [QE-users] [QE-GPU] Phonon calculation freezing without explanation [email protected]
2023/08/30 [QE-users] [QE-GPU] Phonon calculation freezing without explanation Owens, Jonathan (GE Vernova, US)
2023/08/30 [QE-users] Error in routine potinit (1): starting and expected charges differ shen jiale
2023/08/29 [QE-users] disk space consumption Konstantin Glazyrin
2023/08/28 [QE-users] Problem while running QE Piotr Szkudlarek
2023/08/28 Re: [QE-users] Iron ibrav=3 bad magnetic moment in a large cell Christian helman
2023/08/27 [QE-users] SCF Calculation with PBE0 Exchange-Correlation Functional Aritri Roy
2023/08/25 Re: [QE-users] R: R: QE 7.2 compilation with new Intel compilers Paolo Giannozzi
2023/08/25 Re: [QE-users] Random seed for MD calculations Paolo Giannozzi
2023/08/24 [QE-users] R: R: QE 7.2 compilation with new Intel compilers Pietro Davide Delugas
2023/08/23 Re: [QE-users] Fermi-Surface Nesting Ramesh Kumar Kamadurai via users
2023/08/23 Re: [QE-users] users Digest, Vol 193, Issue 20 Collins Nganou
2023/08/23 [QE-users] R: QE 7.2 compilation with new Intel compilers Pietro Davide Delugas
2023/08/22 [QE-users] QE 7.2 compilation with new Intel compilers Kliavinek, Sergei
2023/08/22 Re: [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2 Fabrizio Ferrari Ruffino
2023/08/21 [QE-users] Quantum Espresso 7.2 with LibXC 6.2.2 Collins Nganou
2023/08/21 Re: [QE-users] Fermi-Surface Nesting Chiara Cignarella via users
2023/08/19 Re: [QE-users] Fermi-Surface Nesting ukawamura u
2023/08/17 [QE-users] Iron ibrav=3 bad magnetic moment in a large cell Christian helman
2023/08/17 [QE-users] Postdoc position in advanced materials modeling using HPC at the Jožef Stefan Institute Tone Kokalj
2023/08/16 Re: [QE-users] Libxc Husak Michal via users
2023/08/16 [QE-users] Libxc Boucherdoud Ahmed
2023/08/16 [QE-users] Core-level hole annotation Nathan Daelman via users
2023/08/15 [QE-users] [Webinar] Can machine intelligence help us find the Universal Density Functional? Dr.Mosab Banisalman
2023/08/15 Re: [QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso Mpayami via users
2023/08/15 [QE-users] "c_bands: 1 eigenvalues not converged" in 'vc_relax' Dr. Pabitra Mandal
2023/08/15 Re: [QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso Vinay Maithani
2023/08/14 Re: [QE-users] QE crashing right after "Starting wfcs" Pietro Davide Delugas
2023/08/14 [QE-users] QE crashing right after "Starting wfcs" Luis Cebamanos
2023/08/13 [QE-users] law energy of MAE imane BEZZAOUI
2023/08/12 [QE-users] Persistent 'ortho went bananas' Error in cp.x Run - Quantum Espresso Vinay Maithani
2023/08/11 Re: [QE-users] difference between the internal PBE and the libxc one Ayoub Aouina
2023/08/11 Re: [QE-users] Random seed for MD calculations 徐翰
2023/08/11 Re: [QE-users] difference between the internal PBE and the libxc one Fabrizio Ferrari Ruffino
2023/08/10 Re: [QE-users] Random seed for MD calculations Paolo Giannozzi
2023/08/10 [QE-users] Random seed for MD calculations 徐翰
2023/08/10 Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase) Paolo Giannozzi
2023/08/09 [QE-users] How to run pw2wannier90 in library mode Jacopo Simoni via users
2023/08/09 Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase) Paolo Giannozzi
2023/08/09 Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Thomas Brumme
2023/08/09 Re: [QE-users] Errors of phonon calcualtions with Grimme's DFT-D3 Thomas Brumme
2023/08/09 Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Stefano Baroni
2023/08/09 Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Thomas Brumme
2023/08/09 Re: [QE-users] How does one calculate dipole moments or access (readable) wave functions from e.g. PW? Brian de Keijzer
2023/08/08 Re: [QE-users] kpoints.x Dr. Pabitra Mandal
2023/08/08 Re: [QE-users] kpoints.x Paolo Giannozzi
2023/08/07 Re: [QE-users] kpoints.x ANAND JHA
2023/08/07 Re: [QE-users] kpoints.x Vahid Askarpour
2023/08/07 Re: [QE-users] kpoints.x Dr. Pabitra Mandal
2023/08/07 Re: [QE-users] kpoints.x Vahid Askarpour
2023/08/07 Re: [QE-users] kpoints.x Dr. Pabitra Mandal
2023/08/07 Re: [QE-users] kpoints.x Dr. Pabitra Mandal
2023/08/07 Re: [QE-users] kpoints.x Omar Ashour
2023/08/07 Re: [QE-users] kpoints.x Dr. Pabitra Mandal
2023/08/06 Re: [QE-users] kpoints.x ANAND JHA
2023/08/05 [QE-users] kpoints.x Dr. Pabitra Mandal
2023/08/05 [QE-users] Errors of phonon calcualtions with Grimme's DFT-D3 Jibiao Li via users
2023/08/04 Re: [QE-users] Error in piezoelectric coefficients calculation (Berry phase) ANAND JHA
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 ANAND JHA
2023/08/04 [QE-users] Error in piezoelectric coefficients calculation (Berry phase) Zimmi Singh
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Vahid Askarpour
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Vahid Askarpour
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 ANAND JHA
2023/08/04 Re: [QE-users] Negative frequencies for phonon dispersion in Bilayer MoS2 Giuseppe Scala