May 2018 Archives by date

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Starting: Tue May 1 08:05:53 CEST 2018
Ending: Thu May 31 17:37:49 CEST 2018
Messages: 146

[QE-users] Error c_bands eigenvalue not converged Mahdie Zeinali
[QE-users] error in phonon calculations MEGHA GOYAL
[QE-users] dE0s is positive Dr. K. C. Bhamu
[QE-users] Error c_bands eigenvalue not converged Christoph Wolf
[QE-users] Systematically improve surface slab phonons - any "trick"? Christoph Wolf
[QE-users] error in phonon calculations Christoph Wolf
[QE-users] gradients with charge compensation Paolo Giannozzi
[QE-users] Deformation potential derivation mohammad mahdi khatami
[QE-users] on the use of tb09 functional from libxc José C. Conesa
[QE-users] on the use of tb09 functional from libxc Paolo Giannozzi
[QE-users] Bandstructure with HSE provides wrong eigenvalues Stefan Seidl
[QE-users] gradients with charge compensation Andreussi, Oliviero
[QE-users] Fwd: Unable to converge scf calculation of Mn doped CsPbBr3 with spin orbit coupling included Debdipto Acharya
[QE-users] query about system dependent etot_conv_thr, forc_conv_thr and conv_thr Dr. K. C. Bhamu
[QE-users] query about system dependent etot_conv_thr, forc_conv_thr and conv_thr Dr. K. C. Bhamu
[QE-users] Bandstructure with HSE provides wrong eigenvalues Dr. Thomas Brumme
[QE-users] Vanderwaals contribution to total energy masood yousaf
[QE-users] Vanderwaals contribution to total energy Evren Ataman
[QE-users] lowdin chrages print out Rita Maji
[QE-users] Bandstructure with HSE provides wrong eigenvalues Layla Martin-Samos
[QE-users] Compilation Error in QE6.2.1 with d3q-1.1.3-qe6.2: function `__fc2_interpolate_MOD_add_rgd_blk' Sitangshu Bhattacharya
[QE-users] Bandstructure with HSE provides wrong eigenvalues Lorenzo Paulatto
[QE-users] Compilation Error in QE6.2.1 with d3q-1.1.3-qe6.2: function `__fc2_interpolate_MOD_add_rgd_blk' Lorenzo Paulatto
[QE-users] Compilation Error in QE6.2.1 with d3q-1.1.3-qe6.2: function `__fc2_interpolate_MOD_add_rgd_blk' Sitangshu Bhattacharya
[QE-users] Bandstructure with HSE provides wrong eigenvalues Thomas Brumme
[QE-users] lowdin chrages print out Cococcioni Matteo
[QE-users] lowdin chrages print out Rita Maji
[QE-users] Good convergence in one system, but bad convergence in a similar system. Dan Gil
[QE-users] make problem under Debian9 Prokudaylo Sergey
[QE-users] make problem under Debian9 Axel Kohlmeyer
[QE-users] Metagga pseudopotential. Bikash Patra
[QE-users] Eigenvalues for vc relax not converging Priya Shrivastava
[QE-users] Eigenvalues for vc relax not converging Layla Martin-Samos
[QE-users] Eigenvalues for vc relax not converging Giuseppe Mattioli
[QE-users] test suite results Prokudaylo Sergey
[QE-users] Partial PHONON density of states Kapildeb Dolui
[QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations? Yi Wang
[QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations? Lorenzo Paulatto
[QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations? Yi Wang
[QE-users] Partial PHONON density of states Mitsuaki Kawamura
[QE-users] test suite results Paolo Giannozzi
[QE-users] Eigenvalues for vc relax not converging Ari P Seitsonen
[QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations? Lorenzo Paulatto
[QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations? Yi Wang
[QE-users] The virtual.x problems Robert Andrawis
[QE-users] QE Environ Installation Lance Kavalsky
[QE-users] [EXT] QE Environ Installation Andreussi, Oliviero
[QE-users] Eigenvalues for vc relax not converging Priya Shrivastava
[QE-users] Eigenvalues for vc relax not converging Priya Shrivastava
[QE-users] The virtual.x problems Pietro Delugas
[QE-users] cp.x diverges with multiple thermostats Merlin Meheut
[QE-users] band_calculation_error Manu Hegde
[QE-users] Problem compiling QE 6.2.1 Marcos Veríssimo Alves
[QE-users] Problem compiling QE 6.2.1 Ari P Seitsonen
[QE-users] Problem compiling QE 6.2.1 Paolo Giannozzi
[QE-users] Problem compiling QE 6.2.1 Marcos Veríssimo Alves
[QE-users] Problem compiling QE 6.2.1 Marcos Veríssimo Alves
[QE-users] Problem compiling QE 6.2.1 Marcos Veríssimo Alves
[QE-users] Problem compiling QE 6.2.1 Paolo Giannozzi
[QE-users] FFTW Library not working properly Erland Rachmad
[QE-users] Problem compiling QE 6.2.1 Marcos Veríssimo Alves
[QE-users] Software developer position Paolo Giannozzi
[QE-users] calculation reaction pathways for carbon monoxide oxidation sahar mohammadi
[QE-users] calculation reaction pathways for carbon monoxide oxidation William Joseph Ivan DeBenedetti
[QE-users] calculation reaction pathways for carbon monoxide oxidation sahar mohammadi
[QE-users] calculation reaction pathways for carbon monoxide oxidation Robert Wexler
[QE-users] calculation reaction pathways for carbon monoxide oxidation William Joseph Ivan DeBenedetti
[QE-users] Calculation of dielectric function for high electonic temperature Roman Voronkov
[QE-users] Which celldm(i) to choose for DOS Sudip Kumar Mondal
[QE-users] Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials Hanuma Kumar
[QE-users] Which celldm(i) to choose for DOS Giovanni Cantele
[QE-users] Reg: need of Antimony (Sb) Ultrasoft Pseudopotentials Giovanni Cantele
[QE-users] Band Structure and DOS contradiction B S Bhushan
[QE-users] Band Structure and DOS contradiction Giovanni Cantele
[QE-users] users Digest, Vol 130, Issue 15 Hanuma Kumar
[QE-users] final scf stuck in first iteration and relaxed hexagonal cell parameters changes abnormally Dr. K. C. Bhamu
[QE-users] Strange phonons frequencies with spin included Qiyuan Ruan
[QE-users] on the use of tb09 functional from libxc José Carlos Conesa
[QE-users] Calculation of dielectric function of CdO RADHA RAMAN (M16PH002)
[QE-users] Band Structure and DOS contradiction B S Bhushan
[QE-users] ELF results not smooth yyyu200
[QE-users] ELF results not smooth Paolo Giannozzi
[QE-users] the reason of linear band structure Zara Nosh
[QE-users] Dipole correction: should there be a "dip" in the electrostatic potential? Christoph Wolf
[QE-users] Band Structure and DOS contradiction B S Bhushan
[QE-users] Dipole correction: should there be a "dip" in the electrostatic potential? Thomas Brumme
[QE-users] Dipole correction: should there be a "dip" in the electrostatic potential? Christoph Wolf
[QE-users] Regarding work function calculation mohaddeseh abbasnejad
[QE-users] Plotting bands from a fixed tot_magetization calculation Brett Dunlap
[QE-users] changes in mode symmetry Rajneesh Chaurasiya
[QE-users] Band Structure and DOS contradiction in doped graphene B S Bhushan
[QE-users] Tests fail regardless of compiler/libs Pawel Dziekonski
[QE-users] Estimating execution time - PW user guide Hayden Oliver
[QE-users] Issue with running parallel version Martina Lessio
[QE-users] Au GBRV pseudopotential Alexandra Davila
[QE-users] Band Structure and DOS contradiction in doped graphene Ari P Seitsonen
[QE-users] P-doped Silicon+Electric Field+noncolin does not converge Andrey Chibisov
[QE-users] Bug issue : 2D cut-off computation in thermo_pw Sitangshu Bhattacharya
[QE-users] Au GBRV pseudopotential Prandini Gianluca
[QE-users] P-doped Silicon+Electric Field+noncolin does not converge Christian A. Celaya López
[QE-users] Band Structure and DOS contradiction in doped graphene B S Bhushan
[QE-users] Kpoints.x for lambda.x use Elio Physics
[QE-users] error with Xspectra in version 6.2 Juliana Silva
[QE-users] P-doped Silicon+Electric Field+noncolin does not converge Andrey Chibisov
[QE-users] error with Xspectra in version 6.2 Ricardo Afonso
[QE-users] P-doped Silicon+Electric Field+noncolin does not converge Christian A. Celaya López
[QE-users] error with Xspectra in version 6.2 Lorenzo Paulatto
[QE-users] NEB.X : Chemical adsorption sahar mohammadi
[QE-users] Fwd: NEB.X : Chemical adsorption sahar mohammadi
[QE-users] Tests fail regardless of compiler/libs Paolo Giannozzi
[QE-users] NEB.X : Chemical adsorption sahar mohammadi
[QE-users] Issue with running parallel version Paolo Giannozzi
[QE-users] vibrational frequencies henry odhiambo
[QE-users] magnetic moment issue for a half-metal Dr. K. C. Bhamu
[QE-users] Issue with running parallel version Paolo Giannozzi
[QE-users] Tests fail regardless of compiler/libs Pawel Dziekonski
[QE-users] Tests fail regardless of compiler/libs Paolo Giannozzi
[QE-users] Kpoints.x used for lambda.x Elio Physics
[QE-users] Identifying LO & TO modes of phonon vibration Sudip Kumar Mondal
[QE-users] Issue with running parallel version Martina Lessio
[QE-users] 'Cholesky failed in aceupdate.' when using npools Lars Blumenthal
[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation jibiaoli
[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation jibiaoli
[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation Giuseppe Mattioli
[QE-users] Phonons of metal/insulator interfaces: convergence problems Christoph Wolf
[QE-users] alpha^2F (w) and lambda (w) Elio Physics
[QE-users] reason of linear band structure Zara Nosh
[QE-users] alpha^2F (w) and lambda (w) Mitsuaki Kawamura
[QE-users] PAW with cp.x Lance Kavalsky
[QE-users] PAW with cp.x Paolo Giannozzi
[QE-users] alpha^2F (w) and lambda (w) Elio Physics
[QE-users] 'Cholesky failed in aceupdate.' when using npools Lars Blumenthal
[QE-users] Download Quantum ESPRESSO version 4.3.2 Lars Blumenthal
[QE-users] 'Cholesky failed in aceupdate.' when using npools Paolo Giannozzi
[QE-users] Download Quantum ESPRESSO version 4.3.2 Paolo Giannozzi
[QE-users] Download Quantum ESPRESSO version 4.3.2 Lars Blumenthal
[QE-users] 'Cholesky failed in aceupdate.' when using npools Lars Blumenthal
[QE-users] 'Cholesky failed in aceupdate.' when using npools Azadi, Sam
[QE-users] 'Cholesky failed in aceupdate.' when using npools Lars Blumenthal
[QE-users] alpha^2F (w) and lambda (w) Mitsuaki Kawamura
[QE-users] Magnetic moment and Spin polarization in cp.x LEUNG Clarence
[QE-users] Magnetic moment and Spin polarization in cp.x Giuseppe Mattioli
[QE-users] 答复: Magnetic moment and Spin polarization in cp.x LEUNG Clarence
[QE-users] 答复: Magnetic moment and Spin polarization in cp.x Giuseppe Mattioli
[QE-users] alpha^2F (w) and lambda (w) Elio Physics
[QE-users] alpha^2F (w) and lambda (w) Paolo Giannozzi

Last message date: Thu May 31 17:37:49 CEST 2018
Archived on: Thu May 31 17:37:33 CEST 2018

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