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• • Re: [QE-users] Thermodynamics with DFT+U BARRETEAU Cyrille
  • Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
  • Re: [QE-users] Thermodynamics with DFT+U EDUARDO ARIEL MENENDEZ PROUPIN
  • Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
  • Re: [QE-users] Thermodynamics with DFT+U EDUARDO ARIEL MENENDEZ PROUPIN
  • Re: [QE-users] Thermodynamics with DFT+U Timrov Iurii
• [QE-users] k-resolved pdos Mina Hemati via users
  • Re: [QE-users] k-resolved pdos Lorenzo Sponza
• [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
• [QE-users] Dielectric function calculation using epsilon.x Ait Lamine, Lahcen
• [QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file? alpin novianus via users
  • Re: [QE-users] Disk space problem: are there ways to instruct QE to NOT print wavefunctions file? Lorenzo Paulatto
• [QE-users] calculation on the static dielectric constant Yu, Jingjing
  • Re: [QE-users] calculation on the static dielectric constant Stefano Baroni
• [QE-users] Hp-code treating metals Mpayami via users
  • Re: [QE-users] Hp-code treating metals Mpayami via users
• [QE-users] Projected band structure Mina Hemati via users
  • Re: [QE-users] Projected band structure Lorenzo Sponza
• [QE-users] the units of the phonon linewidth zhouchao via users
  • Re: [QE-users] the units of the phonon linewidth Chiara Cignarella via users
  • Re: [QE-users] the units of the phonon linewidth Ramesh Kumar Kamadurai via users
• [QE-users] Guidance Required for modelling CO2 adsorption on CaO Saiyed Tasnim Md Fahim
• [QE-users] [QE-GPU] High GPU oversubscription detected Yin-Ying Ting
  • Re: [QE-users] [QE-GPU] High GPU oversubscription detected Paolo Giannozzi
  • Re: [QE-users] [QE-GPU] High GPU oversubscription detected Yin-Ying Ting
  • Re: [QE-users] [QE-GPU] High GPU oversubscription detected Paolo Giannozzi
• [QE-users] creating pseudopotentials Ishiyama , Takahisa_石山 貴久
• [QE-users] Error in routine bands (1): reading bands namelist Michal Bennar
• [QE-users] Stiffness, stress, strain tensor, Elham Rezaee
• [QE-users] NMR of Metallic Systems Megan Burrill
  • Re: [QE-users] NMR of Metallic Systems Davide Ceresoli
  • Re: [QE-users] NMR of Metallic Systems Nicola Marzari via users
  • Re: [QE-users] NMR of Metallic Systems Megan Burrill
  • Re: [QE-users] NMR of Metallic Systems DAVIDE CERESOLI
  • Re: [QE-users] NMR of Metallic Systems Megan Burrill
  • Re: [QE-users] NMR of Metallic Systems Megan Burrill
• [QE-users] Problems related to Hubbard potential when vc-relax is calculated 임용식
  • Re: [QE-users] Problems related to Hubbard potential when vc-relax is calculated Timrov Iurii
• [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Elham Rezaee
  • Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Mpayami via users
  • Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Marcelo Falcão de Oliveira via users
  • Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Elham Rezaee
  • Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Marcelo Falcão de Oliveira via users
  • Re: [QE-users] Guidance Required for Stiffness Matrix Calculation from Stress and Strain Data Elham Rezaee
• [QE-users] hp.x and background orbitals Chad Junkermeier
  • Re: [QE-users] hp.x and background orbitals Timrov Iurii
• [QE-users] Stiffness Matrix Elham Rezaee
  • Re: [QE-users] Stiffness Matrix Nicola Marzari via users
• [QE-users] Spin Orbit Coupling (SOC) not converging 1806028 - Md. Nure- Alam-Dipu
• [QE-users] Spin Orbit Coupling (SOC) calculation not converging 1806028 - Md. Nure- Alam-Dipu
• [QE-users] [QE-USER]-restart calculation from md to vc-md/relax and vice versa to maintain zero pressure in NVT MD calculation at fixed temperature using pw.x. Jayraj Anadani
• Re: [QE-users] users Digest, Vol 196, Issue 15 Dr.Aniruddh Bahadur Yadav via users
• [QE-users] Parity check of wave function Rameswar Bhattacharjee
• [QE-users] Error in routine seqopn after BFGS optimzation Akhil g.nair via users
  • [QE-users] Error in routine seqopn after BFGS optimzation Akhil g.nair via users
• [QE-users] In xspectra calculation by unpolarized light Ishiyama , Takahisa_石山 貴久
• [QE-users] Zak Phase (Z2 invariant) computation Rameswar Bhattacharjee
  • Re: [QE-users] Zak Phase (Z2 invariant) computation Chiara Cignarella via users
  • Re: [QE-users] Zak Phase (Z2 invariant) computation Rameswar Bhattacharjee
• [QE-users] Example 8 of CPV KRISHNENDU MUKHERJEE
• [QE-users] [QE-GPU] Running GPU calculations optimally Anson Thomas
• [QE-users] [Webinar] From Superconductors to Giant Planets: A Computational Window on Materials Dr.Mosab Banisalman
• [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Ramesh Kumar Kamadurai via users
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? mkondrin
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Nicola Marzari via users
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Ramesh Kumar Kamadurai via users
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Lorenzo Paulatto
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? Lorenzo Paulatto
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
  • Re: [QE-users] In Phonon Calculation for Raman Spectra, How to decide to use how many unit cells? [email protected]
• [QE-users] how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center? Yu, Jingjing
  • [QE-users] Fwd: how to extract the matrix elements from the valence bands to conduction bandsat the Brillouin zone center? Yu, Jingjing
• [QE-users] Ensuring Adiabaticity in Variable-Cell Car-Parrinello Molecular Dynamics Simulations Vinay Maithani
• [QE-users] Help !. Relaxation 2D material with assume_isolated="2D" no work Wilber Muriel
• [QE-users] vc-relax for ZrSnS3 - invalid np Aleksandras Ševčik
• [QE-users] gipaw + hubbard + qe-7.2 question Randall Hall
  • Re: [QE-users] gipaw + hubbard + qe-7.2 question Davide Ceresoli
  • Re: [QE-users] gipaw + hubbard + qe-7.2 question Iurii Timrov via users
  • Re: [QE-users] gipaw + hubbard + qe-7.2 question Randall Hall
  • Re: [QE-users] gipaw + hubbard + qe-7.2 question Davide Ceresoli
  • Re: [QE-users] gipaw + hubbard + qe-7.2 question Randall Hall
• Re: [QE-users] users Digest, Vol 196, Issue 3 imane BEZZAOUI
• [QE-users] Fully relativistic pseudopotential for Er element Alireza Shabani via users
  • [QE-users] The Quantum ESPRESSO Foundation has a small favour to ask you Stefano Baroni
• [QE-users] the magnetic moment of iron adatom imane BEZZAOUI
• [QE-users] Generated cube files with environ software Chame Pallavi
• [QE-users] PROJWFC: pdos.out error using MBD Corina Urdaniz
• [QE-users] ph.x Not writing all the dynamical matrices files Eesha Sanjay Andharia
  • Re: [QE-users] ph.x Not writing all the dynamical matrices files Lorenzo Paulatto
  • Re: [QE-users] ph.x Not writing all the dynamical matrices files Eesha Sanjay Andharia
  • Re: [QE-users] ph.x Not writing all the dynamical matrices files Lorenzo Paulatto
  • Re: [QE-users] ph.x Not writing all the dynamical matrices files Eesha Sanjay Andharia
  • Re: [QE-users] ph.x Not writing all the dynamical matrices files Mpayami via users
• [QE-users] about making two core hole pseudopotentials Ishiyama , Takahisa_石山 貴久
  • Re: [QE-users] about making two core hole pseudopotentials Lorenzo Paulatto
• [QE-users] optimization using MBD Corina Urdaniz
  • [QE-users] Optimization using MBD Corina Urdaniz
• [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]
  • 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
  • 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]
• [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]
• [QE-users] Error in routine seqopn Akhil g.nair via users
  • Re: [QE-users] Error in routine seqopn [email protected]
• [QE-users] Born Huang and Huang invariance conditions Elio Physics
  • Re: [QE-users] Born Huang and Huang invariance conditions Nicola Marzari via users
  • Re: [QE-users] Born Huang and Huang invariance conditions Changpeng Lin via users
  • Re: [QE-users] Born Huang and Huang invariance conditions Elio Physics
• [QE-users] not orthogonal operation XI Wenlong
• [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies [email protected]
  • Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies [email protected]
  • Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies Lorenzo Bastonero
  • Re: [QE-users] Naive question of choosing the number of unit cell to calculate vibrational frequencies [email protected]
• [QE-users] Compilation error of quantum espresso 7.2 with nvfortran Collins Nganou
  • Re: [QE-users] Compilation error of quantum espresso 7.2 with nvfortran Paolo Giannozzi
• [QE-users] can i use this trick to do faster MD calculation using pw.x ? Jayraj Anadani
  • Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Nicola Marzari via users
  • Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Jayraj Anadani
  • Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Kazume NISHIDATE
  • Re: [QE-users] can i use this trick to do faster MD calculation using pw.x ? Jayraj Anadani
  • [QE-users] can i use this trick to do faster MD calculation using pw.x ? KRISHNENDU MUKHERJEE
• [QE-users] Query on AIMD simulation with pw.x code in QE and LAMMPS MD simulation. Jayraj Anadani
• Re: [QE-users] pw.x does not recognize pseudopotential file [email protected]
  • Re: [QE-users] pw.x does not recognize pseudopotential file Luiz Felipe
  • Re: [QE-users] pw.x does not recognize pseudopotential file Paolo Giannozzi
• [QE-users] Naive questions about input files 2D perovskite phonon calculation [email protected]
  • Re: [QE-users] Naive questions about input files 2D perovskite phonon calculation Lorenzo Bastonero
  • [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]
• [QE-users] Query related the comparision of LAMMPS MD simulation and AIMD simulation with pw.x code Jayraj Anadani
• [QE-users] TDDFPT imaginary and real parts of the dielectric function. Elio Physics
• [QE-users] REGARDING ERROR IN HSE CALCULATION Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] REGARDING ERROR IN HSE CALCULATION Hsin-Yu Ko
  • Re: [QE-users] REGARDING ERROR IN HSE CALCULATION Lorenzo Paulatto
• [QE-users] Electron-phonon-wannier Timon Moško
• [QE-users] [Webinar] Multiscale and data-driven methods for the simulation of material failure Dr.Mosab Banisalman
• [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems 马雨薇
  • Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Iurii Timrov via users
  • Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Kazume NISHIDATE
  • [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems 马雨薇
  • Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Iurii Timrov via users
  • [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems 马雨薇
  • Re: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Iurii Timrov via users
• [QE-users] QE-TDDFT 马雨薇
  • Re: [QE-users] QE-TDDFT ivanpck-cetmic.unlp.edu.ar via users
  • [QE-users] QE-TDDFT 马雨薇
  • Re: [QE-users] QE-TDDFT Kazume NISHIDATE
  • Re: [QE-users] QE-TDDFT ivanpck-cetmic.unlp.edu.ar via users
• [QE-users] Self-consistent calculation of Hubbard U parameter diverges Dorde DANGIC
  • Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges Iurii Timrov via users
  • Re: [QE-users] Self-consistent calculation of Hubbard U parameter diverges Dorde DANGIC
• [QE-users] question about upf2plotcore.sh Ishiyama , Takahisa_石山 貴久
  • Re: [QE-users] question about upf2plotcore.sh Paolo Giannozzi
  • Re: [QE-users] question about upf2plotcore.sh Ishiyama , Takahisa_石山 貴久
• [QE-users] how to plot the figure of spin charge density ? Yue Qiang
• [QE-users] Job stopped on wfcs are random step Aziz Ogutlu
  • Re: [QE-users] Job stopped on wfcs are random step Paolo Giannozzi
• [QE-users] Problems instaling QE-7.2 Luiz Felipe
  • Re: [QE-users] Problems instaling QE-7.2 Paolo Giannozzi
• [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
• [QE-users] Test + Postdoctoral position Paolo Giannozzi
  • Re: [QE-users] Test + Postdoctoral position Paolo Giannozzi
• [QE-users] Error in routine davcio (25): Collins Nganou
• [QE-users] fatbands plot using run_example code in QE v7.2 RAJESH Dutta
• [QE-users] Regarding error in hp.x calculation Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] Regarding error in hp.x calculation Iurii Timrov via users
  • Re: [QE-users] Regarding error in hp.x calculation Stefano Baroni
• [QE-users] Error in Hubbard calculations Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] Error in Hubbard calculations Lorenzo Paulatto
• [QE-users] Regarding screened exchange LDA calculations in quantum espresso Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
• [QE-users] Infrared Intensity - unexpected values ivanpck-cetmic.unlp.edu.ar via users
  • Re: [QE-users] Infrared Intensity - unexpected values Paolo Giannozzi
• [QE-users] Bond population Akhil g.nair via users
  • Re: [QE-users] Bond population Guido Menichetti
• [QE-users] one question about the matrix element calculation Yu, Jingjing
  • [QE-users] R: one question about the matrix element calculation Pietro Davide Delugas
• [QE-users] Error in bands.x calculation Sri Mainak Mukherjee, Doctoral Research Scholar, Chemistry, SSSIHL
• [QE-users] Regarding charged Vacancy Satyasiban Dash ph19d005
• [QE-users] Query Regarding Car-Parrinello Molecular Dynamics Convergence Vinay Maithani
• [QE-users] Regarding error in epsilon.x file Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users
  • Re: [QE-users] Regarding error in epsilon.x file Andrea Ferretti
• [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Jing Lian Ng
  • Re: [QE-users] SCAN Functional not recognized in DOS.x Fabrizio Ferrari Ruffino
• [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
  • [QE-users] R: QE compilation for Mac with Intel processor Pietro Davide Delugas
  • Re: [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
  • Re: [QE-users] QE compilation for Mac with Intel processor Kliavinek, Sergei
• [QE-users] [Webinar] Materials informatics: Moving beyond screening via generative machine learning models Dr.Mosab Banisalman
• Re: [QE-users] Why I can't compute the optical properties of my supercell? Paolo Giannozzi
  • Re: [QE-users] Why I can't compute the optical properties of my supercell? Paolo Giannozzi
• [QE-users] Spin counting in hp.x with paramagnetic metals Theo Weinberger
  • Re: [QE-users] Spin counting in hp.x with paramagnetic metals Iurii Timrov via users

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