July 2019 Archives by thread

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Starting: Mon Jul 1 08:19:45 CEST 2019
Ending: Wed Jul 31 14:38:19 CEST 2019
Messages: 145

[QE-users] Freezing Intermediate Images in NEB Calculation Achintya Kumar
- [QE-users] Freezing Intermediate Images in NEB Calculation Thomas Brumme
  - [QE-users] Freezing Intermediate Images in NEB Calculation Achintya Kumar
    - [QE-users] Freezing Intermediate Images in NEB Calculation Achintya Kumar
    - [QE-users] Freezing Intermediate Images in NEB Calculation Thomas Brumme
    - [QE-users] Freezing Intermediate Images in NEB Calculation Achintya Kumar
    - [QE-users] Freezing Intermediate Images in NEB Calculation Thomas Brumme
    - [QE-users] Freezing Intermediate Images in NEB Calculation Achintya Kumar
    - [QE-users] Freezing Intermediate Images in NEB Calculation Thomas Brumme
[QE-users] Confirming correct NEB calculation Achintya Kumar
[QE-users] plot_num = 1 in qe-6.4.1 Paolo Giannozzi
- [QE-users] plot_num = 1 in qe-6.4.1 Manoar Hossain
  - [QE-users] plot_num = 1 in qe-6.4.1 Paolo Giannozzi
    - [QE-users] plot_num = 1 in qe-6.4.1 Paolo Giannozzi
[QE-users] Calculation of epsilon.x Anuja Chanana
- [QE-users] Calculation of epsilon.x Pietro Delugas
[QE-users] d-band center and width Adimi Samira
[QE-users] Isolation using MT method Arvin Kakekhani
- [QE-users] Isolation using MT method Paolo Giannozzi
[QE-users] Bader analysis using critic2 PARISA ALAMDARI
[QE-users] error in running bands.x Haider Abbas
- [QE-users] error in running bands.x Paolo Giannozzi
[QE-users] Different energies for image by scf and neb Achintya Kumar
[QE-users] NEB - restart PARISA ALAMDARI
[QE-users] What's the correct way to perform BOMD at a given temperature Jibiao Li
[QE-users] cell_dofree = 'volume' Carlo Nervi
- [QE-users] cell_dofree = 'volume' Lorenzo Paulatto
- [QE-users] cell_dofree = 'volume' Paolo Giannozzi
[QE-users] Question about restarting relaxation jobs Yeon, Jejoon
- [QE-users] Question about restarting relaxation jobs Pietro Davide Delugas
  - [QE-users] Question about restarting relaxation jobs Yeon, Jejoon
    - [QE-users] Question about restarting relaxation jobs SISSA
    - [QE-users] Question about restarting relaxation jobs Yeon, Jejoon
    - [QE-users] Question about restarting relaxation jobs Pietro Delugas
    - [QE-users] Question about restarting relaxation jobs Yeon, Jejoon
[QE-users] Density Guess and wfc guess Lucas Nicolás Lodeiro Moraga
- [QE-users] Density Guess and wfc guess Lorenzo Paulatto
[QE-users] Electric Fields Calculation doesn't converge LEUNG Clarence
- [QE-users] Electric Fields Calculation doesn't converge Stefano Baroni
[QE-users] Enquiry about the Error with both Spin Orbit Coupling and LDA+U included Kenan Song
- [QE-users] Enquiry about the Error with both Spin Orbit Coupling and LDA+U included Matteo Cococcioni
  - [QE-users] Enquiry about the Error with both Spin Orbit Coupling and LDA+U included Kenan Song
[QE-users] Projected Bands Anuja Chanana
- [QE-users] Projected Bands Soumyadeep
- [QE-users] Projected Bands Soumyadeep
[QE-users] Interpreting vc-relax output Bharat Thapa
[QE-users] Inconsistency of vc-relax output file Bharat Thapa
- [QE-users] Inconsistency of vc-relax output file Bharat Thapa
[QE-users] segfault with HSE06 Michal Krompiec
- [QE-users] segfault with HSE06 Michal Krompiec
  - [QE-users] segfault with HSE06 Fabrizio Ferrari
    - [QE-users] segfault with HSE06 Michal Krompiec
    - [QE-users] segfault with HSE06 Fabrizio Ferrari
[QE-users] Bad scaling on GPU version QE JING YANG
- [QE-users] Bad scaling on GPU version QE Pietro BONFA'
  - [QE-users] Bad scaling on GPU version QE JING YANG
    - [QE-users] Bad scaling on GPU version QE Pietro BONFA'
    - [QE-users] Bad scaling on GPU version QE Michal Krompiec
    - [QE-users] Bad scaling on GPU version QE Pietro BONFA'
    - [QE-users] Bad scaling on GPU version QE Michal Krompiec
    - [QE-users] Bad scaling on GPU version QE Milos Maric
    - [QE-users] Bad scaling on GPU version QE Michal Krompiec
    - [QE-users] Bad scaling on GPU version QE Marzari Nicola
    - [QE-users] Bad scaling on GPU version QE Milos Maric
    - [QE-users] Bad scaling on GPU version QE Pietro BONFA'
[QE-users] users Digest, Vol 144, Issue 3 Anuja Chanana
[QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE Julien Barbaud
- [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE Dr. Thomas Brumme
  - [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE Paolo Giannozzi
  - [QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE Lorenzo Paulatto
[QE-users] dvscf file from a grid ph.x run Ankit Jain
- [QE-users] dvscf file from a grid ph.x run Dr. Thomas Brumme
  - [QE-users] dvscf file from a grid ph.x run Ankit Jain
[QE-users] Analysation of electronic excitations dv009200 at fh-muenster.de
[QE-users] STM -> Role of heightmax and heightmin tags Summayya Kouser
- [QE-users] STM -> Role of heightmax and heightmin tags Lorenzo Paulatto
[QE-users] Weird phonon dispersion for 1D Sulfur chain Elio Physics
[QE-users] NaN values for Tc calculations Mukhtar Lawal Adam
[QE-users] QE 6.1 with HSE slow convergence Vitaly Gorelov
- [QE-users] QE 6.1 with HSE slow convergence TERSOO ATSUE
[QE-users] Fair distribution of k-mesh grid points in triclinic systems Arvin Kakekhani
[QE-users] Magnetization decreased rapidly at the final SCF calculation evan
- [QE-users] Magnetization decreased rapidly at the final SCF calculation evan
[QE-users] kpoints.x input file Rajender Prasad Tiwari
- [QE-users] kpoints.x input file Achintya Kumar
- [QE-users] kpoints.x input file Giovanni Cantele
[QE-users] Image charge correction for non cubic lattice Shehab Eldin Shousha
- [QE-users] Image charge correction for non cubic lattice Shehab Eldin Shousha
[QE-users] QE input generator/visualizer Nicola Marzari
[QE-users] scf not converging with saw-like potential Maciej Szary
[QE-users] Direction and magnitude of orbital magnetization in wannier90 Sayantika Bhowal
[QE-users] Fully Relativistic Norm Conserving PBE type PP for Ge and I Sujith N.S.
- [QE-users] Fully Relativistic Norm Conserving PBE type PP for Ge and I Maciej Szary
[QE-users] Inverse of S operation John McFarland
- [QE-users] Inverse of S operation John McFarland
  - [QE-users] Inverse of S operation Paolo Giannozzi
[QE-users] Adsorbate: k-points and smearing Michal Krompiec
- [QE-users] Adsorbate: k-points and smearing Marzari Nicola
  - [QE-users] Adsorbate: k-points and smearing Michal Krompiec
[QE-users] Fwd: running the code - mpirun options Mohammad Moaddeli
[QE-users] Compilation error in 'make plumed' Radhika Holmes
[QE-users] noise in beta-projectors of f angular momenta Malte Sachs
[QE-users] Odd number of electrons yields even total magnetization Ayestaran Latorre, Carlos
- [QE-users] Odd number of electrons yields even total magnetization FARAH MARSUSI
  - [QE-users] Odd number of electrons yields even total magnetization Ayestaran Latorre, Carlos
- [QE-users] Odd number of electrons yields even total magnetization José Carlos Conesa Cegarra
[QE-users] Fermi Level at Valence Band Latifur Rahman Tanzil
- [QE-users] Fermi Level at Valence Band Paolo Giannozzi
[QE-users] Calculating the Madelung potential with QE Christian F Gervasi
[QE-users] users Digest, Vol 144, Issue 14 Sujith N.S.
[QE-users] Error in bandstructure calculation Ubaid Mohd
[QE-users] I-PI interface with MPI Aldo Ugolotti
[QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI Hildebrand, Mariana
- [QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI Pietro Delugas
  - [QE-users] Problem with large phonon calculation in the gamma point for all 6.x versions: ERROR(FoX) Could not open file /global/cscratch1/sd/mh5213/scanmode/2%/10x10/test/test_proc/test.save/data-file-schema.xml - not a valid URI Hildebrand, Mariana
[QE-users] '+', '-' signs in the bands.x output file. Sujith N.S.
[QE-users] starting_charge in QE 5.1 version Lucas Nicolás Lodeiro Moraga
- [QE-users] starting_charge in QE 5.1 version Paolo Giannozzi
[QE-users] Two postdoctoral soon to be available in my group at SISSA Stefano Baroni
[QE-users] calculation of open-shell molecules (radicals) on top of metal surfaces Paolo Costa
[QE-users] a query on weights of k-points Михаил Петров
- [QE-users] a query on weights of k-points Giovanni Cantele
[QE-users] absolute magnetization and negative rho going to very large values wigbert polet
[QE-users] Reading wrong k-point list when using projwfc.x Adriel Dominguez
[QE-users] transition state in NEB calculations Manish Kumar
[QE-users] Raman spectra in ph.x LEUNG Clarence
[QE-users] calculation of magnetic permeability tensor Sabike Ghasemi
[QE-users] Error when relaxing ion with hybrid functionals using USPP in QE 6.4.1 Yen-Ting Chi
[QE-users] plotproj.x input format Mukhtar Lawal Adam
[QE-users] Relaxation of Fe2O3 Anuja Chanana
- [QE-users] Relaxation of Fe2O3 Matteo Cococcioni
[QE-users] Calculation of Polarization using berry phase rule Pankaj Sahota
[QE-users] Problem about requirement on computing powers Che Min Wu
- [QE-users] Problem about requirement on computing powers Pietro Davide Delugas
[QE-users] Some questions about regterg carlossiero siero
- [QE-users] Some questions about regterg Stefano de Gironcoli
- [QE-users] Some questions about regterg carlossiero siero
[QE-users] Raman spectra error Premkumar Thirumalaisamy
[QE-users] Implementing a bias potential in a Si slab Helen Eisenberg
- [QE-users] Implementing a bias potential in a Si slab Giovanni Cantele
[QE-users] how to do parallelization for a gamma centered calculation Dr. K. C. Bhamu

Last message date: Wed Jul 31 14:38:19 CEST 2019
Archived on: Wed Jul 31 14:41:48 CEST 2019

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