November 2020 Archives by date

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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] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] information about PGI compiler v20+ download Pietro Bonfa'
[QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Tamas Karpati
[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] 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] information about PGI compiler v20+ download Louis Stuber
[QE-users] Segmentation fault with version 6.6 Mauro Sgroi
[QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Tamas Karpati
[QE-users] Running efficiently on multiple nodes Baer, Bradly
[QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Omer Mutasim
[QE-users] Running efficiently on multiple nodes Paolo Giannozzi
[QE-users] ph.x v6.6 doesn't work on large system Candida Pipitone
[QE-users] wfck2r.x Thomas Brumme
[QE-users] some query about density of states Poonam Kaushik
[QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Tamas Karpati
[QE-users] Updates on this mailing list Paolo Giannozzi
[QE-users] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] information about PGI compiler v20+ download Louis Stuber
[QE-users] Running efficiently on multiple nodes Baer, Bradly
[QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Omer Mutasim
[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] Mismatch between k-points from scf.out and q-point from system.dyn0 Ashis Kundu
[QE-users] Running efficiently on multiple nodes Baer, Bradly
[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] 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] xspectra simulation problem (Dr. SUNIL KUMAR) Marcelo Albuquerque
[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] xspectra simulation problem (Dr. SUNIL KUMAR) Dr. SUNIL KUMAR
[QE-users] npw vs npwx Andrew Xu
[QE-users] Ris: Assign Initial velocity in CPMD Abhirup Patra
[QE-users] npw vs npwx Paolo Giannozzi
[QE-users] npw vs npwx Andrew Xu
[QE-users] An efficient way to take inner products of a band matrix Andrew Xu
[QE-users] npw vs npwx Paolo Giannozzi
[QE-users] Dangling bonds with CdS Dr. SUNIL KUMAR
[QE-users] npw vs npwx Lorenzo Paulatto
[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 in specialpositions (space_group options used). José Carlos Conesa Cegarra
[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). Michal Husak
[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] Incorrect identification+generations of atoms in specialpositions (space_group options used). Paolo Giannozzi
[QE-users] Dangling bonds with CdS Giuseppe Mattioli
[QE-users] Dangling bonds with CdS Dr. SUNIL KUMAR
[QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used). José C. Conesa
[QE-users] npw vs npwx Andrew Xu
[QE-users] Dangling bonds with CdS Giuseppe Mattioli
[QE-users] (no subject) Peshal Karki
[QE-users] [External Email] (no subject) Hari Paudyal
[QE-users] Zero padding FFT Andrew Xu
[QE-users] Zero padding FFT Sonu Kumar
[QE-users] [External Email] (no subject) Peshal Karki
[QE-users] Tue Nov 17, 3pm CET: Prof. Stefano Baroni, MARVEL Distinguished Lecture Nicola Marzari
[QE-users] Zero padding FFT Andrew Xu
[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 Yuvam Bhateja
[QE-users] CASTEP to QE setup parameters conversions Husak Michal
[QE-users] CASTEP to QE setup parameters conversions Husak Michal
[QE-users] Strange output for berry phase calculations; no check for insulator? Sergey Lisenkov
[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 Husak Michal
[QE-users] CASTEP to QE setup parameters conversions Paolo Giannozzi
[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] Sub optimal performance on 32 core AMD machine Michal Husak
[QE-users] Sub optimal performance on 32 core AMD machine Pietro Delugas
[QE-users] Anisotropic exchange calculation Dorye Esteras Cordoba
[QE-users] Anisotropic exchange calculation BARRETEAU Cyrille
[QE-users] Sub optimal performance on 32 core AMD machine Husak Michal
[QE-users] CASTEP to QE setup parameters conversions Nicola Marzari
[QE-users] ?==?utf-8?q? Anisotropic exchange calculation Dorye Esteras Cordoba
[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] Information about WFC file format Aaron Friesz
[QE-users] QE terminated with error when running with parallel diagonalization (Yang Liu) lysea
[QE-users] (no subject) (Yang Liu) liuyang
[QE-users] ?==?utf-8?q? Anisotropic exchange calculation BARRETEAU Cyrille
[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] Bi2Se3 vc-relax and band structure calculation Varrick Suezaki
[QE-users] CASTEP to QE setup parameters conversions Andrii Shyichuk
[QE-users] Bi2Se3 vc-relax and band structure calculation Vahid Askarpour
[QE-users] Sub optimal performance on 32 core AMD machine Andrii Shyichuk
[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] Bi2Se3 vc-relax and band structure calculation Lorenzo Paulatto
[QE-users] Sub optimal performance on 32 core AMD machine Pamela Whitfield
[QE-users] error compile gipaw Sangho Chung
[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] Understanding Output of atomic_proj.xml Didarul Alam
[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] Bi2Se3 vc-relax and band structure calculation Varrick Suezaki
[QE-users] [EXTERNAL] Re: Pw.x doesn't progress in supercell calculation Riki Suemasa
[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] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Omer Mutasim
[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] 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] Dangling bonds with CdS Dr. SUNIL KUMAR
[QE-users] - - help Kiran Yadav
[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] error compile gipaw Davide Ceresoli
[QE-users] Understanding Output of atomic_proj.xml Paolo Giannozzi
[QE-users] wrong offset José Carlos Conesa Cegarra
[QE-users] error compile gipaw Davide Ceresoli
[QE-users] Phonon: negative frequencies for adsorbate molecule using "nat-todo" option Tamas Karpati
[QE-users] QE-6.5 with hdf5 library rekha sharma
[QE-users] QE-6.5 with hdf5 library rekha sharma
[QE-users] QE_6.6 make error with hdf5 rekha sharma
[QE-users] Phonon disperison calculations with nat_todo Jibiao Li
[QE-users] QE_6.6 make error with hdf5 Ye Luo
[QE-users] Information about WFC file format Paolo Giannozzi
[QE-users] Plotting of spin resolved wave functions Ankit Sirohi
[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] 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] wrong offset Timrov Iurii
[QE-users] wfc from IBZ to full BZ Wang, Xiaoming
[QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ... Husak Michal
[QE-users] Ion Intercalation HUSSAM BOUAAMLAT
[QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ... Giuseppe Mattioli
[QE-users] wfc from IBZ to full BZ Lorenzo Paulatto
[QE-users] Ion Intercalation Lorenzo Paulatto
[QE-users] Time difference between PBE and PBE0 - PBE0 too long (not finishing) ... pboulet
[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 Kiran Yadav
[QE-users] QE Parallelization for Phonon Dispersion calculations Thomas Brumme
[QE-users] QE Parallelization for Phonon Dispersion calculations Thomas Brumme
[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] Another question about continue a SCF or Optimization(vc-relax) job lisenzhiboda
[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] 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] What is the difference between 'relax' and 'vc-relax' when cell_dofree is set to '2Dxy' ? 连云龙
[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] Error wrong ibrav Diship Srivastava
[QE-users] QE didn't generate output files in scf calculation M.Golmoammadi
[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

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