November 2020 Archives by thread

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...

Starting: Sun Nov 1 05:42:42 CET 2020
Ending: Mon Nov 30 21:52:57 CET 2020
Messages: 225

• [QE-users] Fwd: Error in Bands Calculation   Syed Zaheer Usman Ali
• [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Omer Mutasim
  • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Tamas Karpati
    • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Tamas Karpati
      • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Omer Mutasim
      • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Tamas Karpati
      • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Omer Mutasim
      • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Omer Mutasim
      • [QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option   Tamas Karpati
• [QE-users] information about PGI compiler v20+ download   Sitangshu Bhattacharya
  • [QE-users] information about PGI compiler v20+ download   Pietro Bonfa'
  • [QE-users] information about PGI compiler v20+ download   Louis Stuber
  • [QE-users] information about PGI compiler v20+ download   Sitangshu Bhattacharya
    • [QE-users] information about PGI compiler v20+ download   Louis Stuber
• [QE-users] issue with fixed ibrva vc-relax calculation   rekha sharma
• [QE-users] some query about desnity of states   Andrii Shyichuk
• [QE-users] wfck2r.x   Thomas Brumme
  • [QE-users] wfck2r.x   Thomas Brumme
    • [QE-users] wfck2r.x   Duy Le
      • [QE-users] wfck2r.x   Thomas Brumme
• [QE-users] Plotting of spin resolved wave functions   Ankit Sirohi
  • [QE-users] Plotting of spin resolved wave functions   Ankit Sirohi
• [QE-users] C anion SCF convergence   Aulia Sukma Hutama
  • [QE-users] C anion SCF convergence   Giuseppe Mattioli
• [QE-users] GGA Raman intensities   huff
• [QE-users] -help   Kiran Yadav
  • [QE-users] -help   Lorenzo Paulatto
    • [QE-users] -help   Kiran Yadav
      • [QE-users] -help   Lorenzo Paulatto
      • [QE-users] -help   Kiran Yadav
• [QE-users] Segmentation fault with version 6.6   Mauro Sgroi
• [QE-users] Running efficiently on multiple nodes   Baer, Bradly
  • [QE-users] Running efficiently on multiple nodes   Paolo Giannozzi
    • [QE-users] Running efficiently on multiple nodes   Baer, Bradly
      • [QE-users] Running efficiently on multiple nodes   Tamas Karpati
      • [QE-users] Running efficiently on multiple nodes   Baer, Bradly
      • [QE-users] Running efficiently on multiple nodes   Paolo Giannozzi
      • [QE-users] Running efficiently on multiple nodes   Baer, Bradly
      • [QE-users] Running efficiently on multiple nodes   Paolo Giannozzi
      • [QE-users] Running efficiently on multiple nodes   Baer, Bradly
      • [QE-users] Running efficiently on multiple nodes   Michal Krompiec
      • [QE-users] Running efficiently on multiple nodes   Antoine Jay
      • [QE-users] Running efficiently on multiple nodes   Baer, Bradly
• [QE-users] ph.x v6.6 doesn't work on large system   Candida Pipitone
• [QE-users] some query about density of states   Poonam Kaushik
• [QE-users] Updates on this mailing list   Paolo Giannozzi
• [QE-users] Mismatch between k-points from scf.out and q-point from system.dyn0   Ashis Kundu
  • [QE-users] Mismatch between k-points from scf.out and q-point from system.dyn0   Paolo Giannozzi
• [QE-users] Regarding realaxtion time   Sai vishnu
• [QE-users] Phonon calculations using SCAN functionals   p ul
  • [QE-users] Phonon calculations using SCAN functionals   Paolo Giannozzi
• [QE-users] xspectra simulation problem   Dr. SUNIL KUMAR
• [QE-users] users Digest, Vol 160, Issue 8   Marcelo Albuquerque
  • [QE-users] xspectra simulation problem (Dr. SUNIL KUMAR)   Marcelo Albuquerque
    • [QE-users] xspectra simulation problem (Dr. SUNIL KUMAR)   Dr. SUNIL KUMAR
• [QE-users] BURAI a GUI of QUANTUM ESPRESSO is not printing the Band gap after calculations. How to Calculate band gap in from output file?   Mubeen Jamal
• [QE-users] Missing EOF in the input file causes confusing error message from pp.x chdens   连云龙
  • [QE-users] Missing EOF in the input file causes confusing error message from pp.x chdens   Paolo Giannozzi
• [QE-users] Compiling QE 6.6 with libxc 5.0.0   Christoph Wolf
  • [QE-users] Compiling QE 6.6 with libxc 5.0.0   Fabrizio Ferrari
• [QE-users] users Digest, Vol 160, Issue 7   Ashis Kundu
• [QE-users] Assign Initial velocity in CPMD   Abhirup Patra
  • [QE-users] Ris: Assign Initial velocity in CPMD   rbertoss at sissa.it
    • [QE-users] Ris: Assign Initial velocity in CPMD   Abhirup Patra
      • [QE-users] Ris: Assign Initial velocity in CPMD   Paolo Giannozzi
      • [QE-users] Ris: Assign Initial velocity in CPMD   Abhirup Patra
• [QE-users] npw vs npwx   Andrew Xu
  • [QE-users] npw vs npwx   Paolo Giannozzi
  • [QE-users] npw vs npwx   Andrew Xu
    • [QE-users] npw vs npwx   Paolo Giannozzi
      • [QE-users] npw vs npwx   Lorenzo Paulatto
  • [QE-users] npw vs npwx   Andrew Xu
• [QE-users] An efficient way to take inner products of a band matrix   Andrew Xu
• [QE-users] Dangling bonds with CdS   Dr. SUNIL KUMAR
  • [QE-users] Dangling bonds with CdS   Tamas Karpati
    • [QE-users] Dangling bonds with CdS   Giuseppe Mattioli
      • [QE-users] Dangling bonds with CdS   Dr. SUNIL KUMAR
      • [QE-users] Dangling bonds with CdS   Dr. SUNIL KUMAR
      • [QE-users] Dangling bonds with CdS   Giuseppe Mattioli
      • [QE-users] Dangling bonds with CdS   Dr. SUNIL KUMAR
      • [QE-users] Dangling bonds with CdS   Giuseppe Mattioli
      • [QE-users] Dangling bonds with CdS   Dr. SUNIL KUMAR
      • [QE-users] Dangling bonds with CdS   Dr. SUNIL KUMAR
      • [QE-users] wrong offset   José C. Conesa
      • [QE-users] wrong offset   Timrov Iurii
      • [QE-users] wrong offset   Paolo Giannozzi
      • [QE-users] wrong offset   José Carlos Conesa Cegarra
      • [QE-users] wrong offset   Timrov Iurii
      • [QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ...   Husak Michal
      • [QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ...   Giuseppe Mattioli
      • [QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ...   pboulet
• [QE-users] Incorrect identification+generations of atoms in special positions (space_group options used).   Michal Husak
  • [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).   Pietro Delugas
    • [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).   Michal Husak
      • [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).   Pietro Delugas
      • [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).   Paolo Giannozzi
      • [QE-users] Incorrect identification+generations of atoms inspecialpositions (space_group options used).   Michal Husak
    • [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).   José Carlos Conesa Cegarra
      • [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).   Michal Husak
      • [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).   Paolo Giannozzi
      • [QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).   José C. Conesa
• [QE-users] (no subject)   Peshal Karki
  • [QE-users] [External Email] (no subject)   Hari Paudyal
    • [QE-users] [External Email] (no subject)   Peshal Karki
• [QE-users] Zero padding FFT   Andrew Xu
  • [QE-users] Zero padding FFT   Sonu Kumar
  • [QE-users] Zero padding FFT   Andrew Xu
    • [QE-users] Sub optimal performance on 32 core AMD machine   Michal Husak
      • [QE-users] Sub optimal performance on 32 core AMD machine   Pietro Delugas
      • [QE-users] Sub optimal performance on 32 core AMD machine   Husak Michal
      • [QE-users] Sub optimal performance on 32 core AMD machine   Carlo Nervi
      • [QE-users] Optimal QE setup for molecular crystals (pseudopotentials, k-space campling, performance) ..   Husak Michal
      • [QE-users] Optimal QE setup for molecular crystals (pseudopotentials, k-space campling, performance) ..   Andrii Shyichuk
      • [QE-users] Optimal QE setup for molecular crystals (pseudopotentials, k-space campling, performance) ..   Nicola Marzari
      • [QE-users] Sub optimal performance on 32 core AMD machine   Andrii Shyichuk
      • [QE-users] Sub optimal performance on 32 core AMD machine   Pamela Whitfield
      • [QE-users] Sub optimal performance on 32 core AMD machine   Tobias Klöffel
      • [QE-users] Sub optimal performance on 32 core AMD machine   Carlo Nervi
      • [QE-users] Sub optimal performance on 32 core AMD machine   Pamela Whitfield
      • [QE-users] Sub optimal performance on 32 core AMD machine   Paolo Giannozzi
      • [QE-users] Sub optimal performance on 32 core AMD machine   Pamela Whitfield
• [QE-users] Tue Nov 17, 3pm CET: Prof. Stefano Baroni, MARVEL Distinguished Lecture   Nicola Marzari
• [QE-users] BLYP hybrid functional   Mohamed Ahmed Abd-Elati
  • [QE-users] BLYP hybrid functional   Michal Krompiec
    • [QE-users] CASTEP to QE setup parameters conversions   Husak Michal
      • [QE-users] CASTEP to QE setup parameters conversions   Nicola Marzari
      • [QE-users] CASTEP to QE setup parameters conversions   Husak Michal
      • [QE-users] CASTEP to QE setup parameters conversions   Andrii Shyichuk
      • [QE-users] CASTEP to QE setup parameters conversions   Husak Michal
      • [QE-users] CASTEP to QE setup parameters conversions   Yuvam Bhateja
      • [QE-users] CASTEP to QE setup parameters conversions   Husak Michal
      • [QE-users] CASTEP to QE setup parameters conversions   Yuvam Bhateja
      • [QE-users] CASTEP to QE setup parameters conversions   Husak Michal
      • [QE-users] CASTEP to QE setup parameters conversions   Paolo Giannozzi
      • [QE-users] CASTEP to QE setup parameters conversions   Nicola Marzari
• [QE-users] Strange output for berry phase calculations; no check for insulator?   Sergey Lisenkov
  • [QE-users] Strange output for berry phase calculations; no check for insulator?   Paolo Giannozzi
    • [QE-users] Strange output for berry phase calculations; no check for insulator?   Sergey Lisenkov
• [QE-users] Anisotropic exchange calculation   Dorye Esteras Cordoba
  • [QE-users] Anisotropic exchange calculation   BARRETEAU Cyrille
    • [QE-users] ?==?utf-8?q? Anisotropic exchange calculation   Dorye Esteras Cordoba
      • [QE-users] ?==?utf-8?q? Anisotropic exchange calculation   BARRETEAU Cyrille
• [QE-users] Information about WFC file format   Aaron Friesz
  • [QE-users] Information about WFC file format   Paolo Giannozzi
    • [QE-users] Information about WFC file format   Aaron Friesz
      • [QE-users] Information about WFC file format   Paolo Giannozzi
      • [QE-users] Information about WFC file format   Aaron Friesz
      • [QE-users] PBEh-3c, HSE-3c, sHF-3c functional equivalent in Quantum Espresso   Husak Michal
      • [QE-users] PBEh-3c, HSE-3c, sHF-3c functional equivalent in Quantum Espresso   Michal Krompiec
• [QE-users] QE terminated with error when running with parallel diagonalization (Yang Liu)   lysea
• [QE-users] (no subject) (Yang Liu)   liuyang
• [QE-users] Pw.x doesn't progress in supercell calculation   Riki Suemasa
  • [QE-users] Pw.x doesn't progress in supercell calculation   Nicola Marzari
  • [QE-users] Pw.x doesn't progress in supercell calculation   Lorenzo Paulatto
    • [QE-users] [EXTERNAL] Re: Pw.x doesn't progress in supercell calculation   Riki Suemasa
• [QE-users] Bi2Se3 vc-relax and band structure calculation   Varrick Suezaki
  • [QE-users] Bi2Se3 vc-relax and band structure calculation   Vahid Askarpour
  • [QE-users] Bi2Se3 vc-relax and band structure calculation   Lorenzo Paulatto
    • [QE-users] Bi2Se3 vc-relax and band structure calculation   Varrick Suezaki
• [QE-users] error compile gipaw   Sangho Chung
  • [QE-users] error compile gipaw   Paolo Giannozzi
    • [QE-users] error compile gipaw   Sangho Chung
      • [QE-users] error compile gipaw   Paolo Giannozzi
      • [QE-users] error compile gipaw   Sangho Chung
      • [QE-users] error compile gipaw   Davide Ceresoli
      • [QE-users] error compile gipaw   Davide Ceresoli
• [QE-users] Understanding Output of atomic_proj.xml   Didarul Alam
  • [QE-users] Understanding Output of atomic_proj.xml   Paolo Giannozzi
• [QE-users] Error regarding bad fermienergy   SOUMYAKANTA PANDA
• [QE-users] How to extract the V_ext as external potential in QE   Sina Malakpour
• [QE-users] derivative of the conduction orbitals with respect to k   Wang, Xiaoming
• [QE-users] QE-6.5 with hdf5 library   rekha sharma
  • [QE-users] QE-6.5 with hdf5 library   Pietro Delugas
  • [QE-users] QE-6.5 with hdf5 library   rekha sharma
    • [QE-users] QE-6.5 with hdf5 library   Pietro Delugas
    • [QE-users] QE-6.5 with hdf5 library   rekha sharma
      • [QE-users] QE-6.5 with hdf5 library   Pietro Delugas
      • [QE-users] QE-6.5 with hdf5 library   rekha sharma
      • [QE-users] QE-6.5 with hdf5 library   rekha sharma
• [QE-users] - - help   Kiran Yadav
• [QE-users] QE_6.6 make error with hdf5   rekha sharma
  • [QE-users] QE_6.6 make error with hdf5   Ye Luo
• [QE-users] Phonon disperison calculations with nat_todo   Jibiao Li
• [QE-users] A question about SCF and Optimization initial guess   lisenzhibodao at 163.com
  • [QE-users] A question about SCF and Optimization initial guess   Robert Stanton
• [QE-users] relax calculations of antiferromagnetic slab   Diship Srivastava
• [QE-users] wfc from IBZ to full BZ   Wang, Xiaoming
  • [QE-users] wfc from IBZ to full BZ   Lorenzo Paulatto
• [QE-users] Ion Intercalation   HUSSAM BOUAAMLAT
  • [QE-users] Ion Intercalation   Lorenzo Paulatto
• [QE-users] Regarding Image charge interaction in DFT   Yogesh Kumar
• [QE-users] QE Parallelization for Phonon Dispersion calculations   Kiran Yadav
  • [QE-users] QE Parallelization for Phonon Dispersion calculations   Lorenzo Paulatto
    • [QE-users] QE Parallelization for Phonon Dispersion calculations   Kiran Yadav
      • [QE-users] QE Parallelization for Phonon Dispersion calculations   Lorenzo Paulatto
      • [QE-users] QE Parallelization for Phonon Dispersion calculations   Kiran Yadav
      • [QE-users] QE Parallelization for Phonon Dispersion calculations   Thomas Brumme
      • [QE-users] QE Parallelization for Phonon Dispersion calculations   Thomas Brumme
      • [QE-users] QE Parallelization for Phonon Dispersion calculations   Kiran Yadav
• [QE-users] Regarding charge transfer analysis   SOUMYAKANTA PANDA
• [QE-users] Regarding charge transfer analysis (SOUMYAKANTA PANDA)   Marcelo Albuquerque
• [QE-users] Installation problem regarding interoperability   Arif Emre Yarimbiyik
  • [QE-users] Installation problem regarding interoperability   Paolo Giannozzi
• [QE-users] users Digest, Vol 160, Issue 24   abd el ali el omrani
• [QE-users] Possible out of bounds while fixing pseudo   rekha sharma
  • [QE-users] Possible out of bounds while fixing pseudo   Pietro Delugas
• [QE-users] script file for plotting Band structure and density of states   SOUMYAKANTA PANDA
  • [QE-users] script file for plotting Band structure and density of states   Thomas Brumme
• [QE-users] QE didn't generate output files in scf calculation   M.Golmoammadi
  • [QE-users] QE didn't generate output files in scf calculation   Husak Michal
    • [QE-users] QE didn't generate output files in scf calculation   M.Golmoammadi
      • [QE-users] QE didn't generate output files in scf calculation   Husak Michal
      • [QE-users] QE didn't generate output files in scf calculation   M.Golmoammadi
      • [QE-users] QE didn't generate output files in scf calculation   Husak Michal
      • [QE-users] QE didn't generate output files in scf calculation   M.Golmoammadi
• [QE-users] Another question about continue a SCF or Optimization(vc-relax) job   lisenzhiboda
  • [QE-users] Another question about continue a SCF or Optimization(vc-relax) job   Paolo Giannozzi
• [QE-users] Binding energy for Graphene-metal interface   wallexact at yahoo.com
• [QE-users] QE-6.6 Error in routine scale_sym_ops (4): incompatible FFT grid   rekha sharma
  • [QE-users] QE-6.6 Error in routine scale_sym_ops (4): incompatible FFT grid   Paolo Giannozzi
    • [QE-users] QE-6.6 Error in routine scale_sym_ops (4): incompatible FFT grid   rekha sharma
• [QE-users] What is the difference between 'relax' and 'vc-relax' when cell_dofree is set to '2Dxy' ?   连云龙
• [QE-users] Error wrong ibrav   Diship Srivastava
• [QE-users] convergence problem   Sohail Ahmad
  • [QE-users] convergence problem   Nicola Marzari

Last message date: Mon Nov 30 21:52:57 CET 2020
Archived on: Mon Nov 30 21:53:02 CET 2020

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...