October 2020 Archives by author

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Starting: Thu Oct 1 07:20:58 CEST 2020
Ending: Sat Oct 31 08:04:46 CET 2020
Messages: 296

[QE-users] Workstation:-Reg Suresh A
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? ENDALE ABEBE
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? ENDALE ABEBE
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? ENDALE ABEBE
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? ENDALE ABEBE
[QE-users] Error in Calculating the d2ns_bare matrix in ph.x Mohad Abbasnejad
[QE-users] Error in Calculating the d2ns_bare matrix in ph.x Mohad Abbasnejad
[QE-users] Regarding calculation of optical properties Mohad Abbasnejad
[QE-users] Regarding calculation of optical properties Mohaddeseh Abbasnejad
[QE-users] B3LYD Mohamed Ahmed Abd-Elati
[QE-users] pseudopotential file reading error in 6.6a2-gpu Zeeshan Ahmad
[QE-users] pseudopotential file reading error in 6.6a2-gpu Zeeshan Ahmad
[QE-users] k-point parallelization with localization_thr>0 Zeeshan Ahmad
[QE-users] k-point parallelization with localization_thr>0 Zeeshan Ahmad
[QE-users] error while calculating InAs phonon dispersion with QE 6.5 Sheikh Ziauddin Ahmed
[QE-users] error while calculating InAs phonon dispersion with QE 6.5 Sheikh Ziauddin Ahmed
[QE-users] error while calculating InAs phonon dispersion with QE 6.5 Sheikh Ziauddin Ahmed
[QE-users] I-V measurement Tanvir Ahmed
[QE-users] Format of FFT grid for Potential (Shivesh Sivakumar) Marcelo Albuquerque
[QE-users] pp.x does not seem to finish Marcelo Albuquerque
[QE-users] users Digest, Vol 159, Issue 28 Marcelo Albuquerque
[QE-users] How to Calculate Charge Density Difference Marcelo Albuquerque
[QE-users] 3d band structure and kpoint : crystal_c Masum Alihosseini
[QE-users] [EXT] Charged Systems and PBC Corrections Andreussi, Oliviero
[QE-users] Query regarding k path selection, mismatching of band gap Vahid Askarpour
[QE-users] error in recovering phonon calculation Oscar Baseggio
[QE-users] simple_ip error Anibal Thiago Bezerra
[QE-users] DFT+U calculation and Hubbard_J0 parameter Yuvam Bhateja
[QE-users] DFT+U calculation and Hubbard_J0 parameter Yuvam Bhateja
[QE-users] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] information about PGI compiler v20+ download Sitangshu Bhattacharya
[QE-users] How to Calculate Charge Density Difference Sherifdeen Bolarinwa
[QE-users] Underestimated Adsorption Energy with optB88-vdW Gabriel Bramley
[QE-users] Underestimated Adsorption Energy with optB88-vdW Gabriel Bramley
[QE-users] Underestimated Adsorption Energy with optB88-vdW Gabriel Bramley
[QE-users] Underestimated Adsorption Energy with optB88-vdW Gabriel Bramley
[QE-users] Underestimated Adsorption Energy with optB88-vdW Gabriel Bramley
[QE-users] Is wfcdir still functional? Takahiro Chiba
[QE-users] Is wfcdir still functional? Takahiro Chiba
[QE-users] Error in ph.x LEUNG Clarence
[QE-users] Error in ph.x LEUNG Clarence
[QE-users] Error in ph.x LEUNG Clarence
[QE-users] Error in ph.x LEUNG Clarence
[QE-users] Error in ph.x LEUNG Clarence
[QE-users] ph.x calculation with DPT+U LEUNG Clarence
[QE-users] ph.x calculation with DPT+U LEUNG Clarence
[QE-users] ph.x calculation with DPT+U LEUNG Clarence
[QE-users] ph.x calculation with DPT+U LEUNG Clarence
[QE-users] Computing inner products involving orbitals Matteo Cococcioni
[QE-users] DFT+U calculation and Hubbard_J0 parameter Matteo Cococcioni
[QE-users] "wrong offset" error when using SG15 pseudo Matteo Cococcioni
[QE-users] Naming convention of PSlibrary pseudopotentials Andrea Dal Corso
[QE-users] Inaccurate bandstructure of InSb with PPs from QE PP-library Ritwik Das
[QE-users] Problem for testing k convergence Pietro Delugas
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit Pietro Delugas
[QE-users] information about PGI compiler v20+ download Pietro Delugas
[QE-users] information about PGI compiler v20+ download Pietro Delugas
[QE-users] plot_num=11: strange behavior with GBRV PPs Pietro Delugas
[QE-users] pp.x does not seem to finish Pietro Delugas
[QE-users] pp.x does not seem to finish Pietro Delugas
[QE-users] Band unfolding code recommendations Pietro Delugas
[QE-users] not orthogonal operation in dos.x run only Lucas Dória
[QE-users] not orthogonal operation in dos.x run only Lucas Dória
[QE-users] Problems with Fe ONCV pseudopotential part 2 Sasha Fonari
[QE-users] How to Calculate Charge Density Difference Guido Fratesi
[QE-users] not orthogonal operation in dos.x run only Paolo Giannozzi
[QE-users] gvectors.dat gone in QE 6.0 and beyond, how to extract it? Paolo Giannozzi
[QE-users] Huge difference between Wall time and CPU time in electron-phonon calculation Paolo Giannozzi
[QE-users] Is wfcdir still functional? Paolo Giannozzi
[QE-users] Band unfolding in QE v6.6 Paolo Giannozzi
[QE-users] Is wfcdir still functional? Paolo Giannozzi
[QE-users] Is wfcdir still functional? Paolo Giannozzi
[QE-users] Format of FFT grid for Potential Paolo Giannozzi
[QE-users] Problem with bands_pp in quantum espresso Paolo Giannozzi
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit Paolo Giannozzi
[QE-users] Error in ph.x Paolo Giannozzi
[QE-users] Atoms switching after certain time step in cp.x Paolo Giannozzi
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? Paolo Giannozzi
[QE-users] Problem with bands_pp in quantum espresso Paolo Giannozzi
[QE-users] Error in ph.x Paolo Giannozzi
[QE-users] FFT grid problems with ph.x Paolo Giannozzi
[QE-users] error while calculating InAs phonon dispersion with QE 6.5 Paolo Giannozzi
[QE-users] error while calculating InAs phonon dispersion with QE 6.5 Paolo Giannozzi
[QE-users] simple_ip error Paolo Giannozzi
[QE-users] convergence thresholds Paolo Giannozzi
[QE-users] not orthogonal operation in dos.x run only Paolo Giannozzi
[QE-users] error in pw.x Paolo Giannozzi
[QE-users] fail to install qe 6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort Paolo Giannozzi
[QE-users] error in recovering phonon calculation Paolo Giannozzi
[QE-users] pp.x does not seem to finish Paolo Giannozzi
[QE-users] [QE-GPU] nscf calculation problem Paolo Giannozzi
[QE-users] mesh mismatch Paolo Giannozzi
[QE-users] pseudopotential file reading error in 6.6a2-gpu Paolo Giannozzi
[QE-users] mesh mismatch Paolo Giannozzi
[QE-users] How to Calculate Charge Density Difference Paolo Giannozzi
[QE-users] information about PGI compiler v20+ download Paolo Giannozzi
[QE-users] "wrong offset" error when using SG15 pseudo Paolo Giannozzi
[QE-users] gvectors.dat gone in QE 6.0 and beyond, how to extract it? Neven Golenić
[QE-users] gvectors.dat gone in QE 6.0 and beyond, how to extract it? Neven Golenić
[QE-users] GIPAW chemical shift calculation away from nuclear sites? Griffin, John
[QE-users] Band offsets and work function of 2D materials Adewale Hammed
[QE-users] Inaccurate bandstructure of InSb with PPs from QE PP-library Manu Hegde
[QE-users] Band unfolding in QE v6.6 William Hewett
[QE-users] mesh mismatch Holzwarth, Natalie
[QE-users] pp.x does not seem to finish Thanh-Nam Huynh
[QE-users] pp.x does not seem to finish Thanh-Nam Huynh
[QE-users] Error in Calculating the d2ns_bare matrix in ph.x Timrov Iurii
[QE-users] Error in Calculating the d2ns_bare matrix in ph.x Timrov Iurii
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] ph.x calculation with DPT+U Timrov Iurii
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] ph.x calculation with DPT+U Timrov Iurii
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] Error in DFT+U calculation Timrov Iurii
[QE-users] Thermodynamics with DFT+U Timrov Iurii
[QE-users] Thermodynamics with DFT+U Timrov Iurii
[QE-users] "wrong offset" error when using SG15 pseudo Timrov Iurii
[QE-users] "wrong offset" error when using SG15 pseudo Timrov Iurii
[QE-users] DFT+U calculation and Hubbard_J0 parameter Timrov Iurii
[QE-users] "wrong offset" error when using SG15 pseudo Timrov Iurii
[QE-users] Thermodynamics with DFT+U Timrov Iurii
[QE-users] NEB with variable cell? A. Jain
[QE-users] Problem with bands_pp in quantum espresso Naharin Jannath
[QE-users] Query on pw.x error for 'relax' calculation Naharin Jannath
[QE-users] Restart Raman when nimage>1 Antoine Jay
[QE-users] Increase velocity of phonon restart Antoine Jay
[QE-users] NEB : path length is increasing Antoine Jay
[QE-users] NEB : path length is increasing Antoine Jay
[QE-users] NEB : path length is increasing Antoine Jay
[QE-users] NEB : path length is increasing Antoine Jay
[QE-users] Underestimated Adsorption Energy with optB88-vdW Tamas Karpati
[QE-users] Underestimated Adsorption Energy with optB88-vdW Tamas Karpati
[QE-users] Underestimated Adsorption Energy with optB88-vdW Tamas Karpati
[QE-users] Underestimated Adsorption Energy with optB88-vdW Tamas Karpati
[QE-users] Underestimated Adsorption Energy with optB88-vdW Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] NEB : path length is increasing Tamas Karpati
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Tamas Karpati
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Tamas Karpati
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Tamas Karpati
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Tamas Karpati
[QE-users] DFT+U calculation and Hubbard_J0 parameter Tamas Karpati
[QE-users] Electronic Analysis of Trimmed (MD minimized) Structure Jatin Kashyap
[QE-users] Query regarding k path selection, mismatching of band gap Poonam Kaushik
[QE-users] Query regarding k path selection, mismatching of band gap Poonam Kaushik
[QE-users] Query regarding k path selection, mismatching of band gap Poonam Kaushik
[QE-users] Query regarding k path selection, mismatching of band gap Poonam Kaushik
[QE-users] Query regarding k path selection, mismatching of band gap Poonam Kaushik
[QE-users] some query about desnity of states Poonam Kaushik
[QE-users] viewing trajectories in VMD, axsf conversion Tone Kokalj
[QE-users] NEB : path length is increasing Tone Kokalj
[QE-users] FFT grid problems with ph.x Jakob Kraus
[QE-users] Problem solved: FFT grid problems with ph.x Jakob Kraus
[QE-users] viewing trajectories in VMD, axsf conversion Michal Krompiec
[QE-users] NEB : path length is increasing Michal Krompiec
[QE-users] No valence f-electron in Lanthenides Pseudo Potentials Yogesh Kumar
[QE-users] Error in DFT+U calculation Yogesh Kumar
[QE-users] Electron-phonon calculation exited during running Jibiao Li
[QE-users] Electron-phonon calculations stopped and exited Jibiao Li
[QE-users] mesh mismatch Sergey Lisenkov
[QE-users] mesh mismatch Sergey Lisenkov
[QE-users] "wrong offset" error when using SG15 pseudo Sergey Lisenkov
[QE-users] "wrong offset" error when using SG15 pseudo Sergey Lisenkov
[QE-users] "wrong offset" error when using SG15 pseudo Sergey Lisenkov
[QE-users] "wrong offset" error when using SG15 pseudo Sergey Lisenkov
[QE-users] Is wfcdir still functional? Daniel Marchand
[QE-users] Problems with Fe ONCV pseudopotential Nicola Marzari
[QE-users] Query regarding k path selection, mismatching of band gap Nicola Marzari
[QE-users] Query regarding k path selection, mismatching of band gap Nicola Marzari
[QE-users] data/workflows positions at epfl Nicola Marzari
[QE-users] Query on pw.x error for 'relax' calculation Ing. Martin Matas
[QE-users] Thermodynamics with DFT+U Giuseppe Mattioli
[QE-users] Thermodynamics with DFT+U Giuseppe Mattioli
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Mohammad Moaddeli
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Mohammad Moaddeli
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Mohammad Moaddeli
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] NEB : path length is increasing Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] how to select the perturbed atoms in phonon single q calculation ? Omer Mutasim
[QE-users] Nanostructures Premlata Narwaria
[QE-users] About the rules for skipping the comment in the script cif2qe.sh. Carlo Nervi
[QE-users] Problem for testing k convergence Anupriya Nyayban
[QE-users] Problem for testing k convergence Anupriya Nyayban
[QE-users] Problems with space-group and ibrav Javier GONZALEZ PLATAS
[QE-users] Problems with space-group and ibrav Javier GONZALEZ PLATAS
[QE-users] Atoms switching after certain time step in cp.x Abhirup Patra
[QE-users] Atoms switching after certain time step in cp.x Abhirup Patra
[QE-users] Computing inner products involving orbitals Lorenzo Paulatto
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit Lorenzo Paulatto
[QE-users] Error in ph.x Lorenzo Paulatto
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit Lorenzo Paulatto
[QE-users] Error in ph.x Lorenzo Paulatto
[QE-users] "wrong offset" error when using SG15 pseudo Lorenzo Paulatto
[QE-users] k-point parallelization with localization_thr>0 Lorenzo Paulatto
[QE-users] "wrong offset" error when using SG15 pseudo Lorenzo Paulatto
[QE-users] QE calculate dipole moment Prince🐳
[QE-users] quasi fermi levels and excited populations in Quantum-Espresso Rossi, Thomas
[QE-users] Thermodynamics with DFT+U Ilya Ryabinkin
[QE-users] Thermodynamics with DFT+U Malte Sachs
[QE-users] Thermodynamics with DFT+U Malte Sachs
[QE-users] NEB with variable cell? Andrii Shyichuk
[QE-users] A few questions about cell dynamics Andrii Shyichuk
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? Andrii Shyichuk
[QE-users] Is there any problem if I use less ecutwfc and ecutrho than the suggested value in the pp file? Andrii Shyichuk
[QE-users] How can we decide the spin state of the relaxed structure Andrii Shyichuk
[QE-users] Problems with space-group and ibrav Andrii Shyichuk
[QE-users] How can we decide the spin state of the relaxed structure Andrii Shyichuk
[QE-users] No valence f-electron in Lanthenides Pseudo Potentials Andrii Shyichuk
[QE-users] error in recovering phonon calculation Jacopo Simoni
[QE-users] error in recovering phonon calculation Jacopo Simoni
[QE-users] Plotting of spin resolved wave functions Ankit Sirohi
[QE-users] Format of FFT grid for Potential Shivesh Sivakumar
[QE-users] Format of FFT grid for Potential (Shivesh Sivakumar) Shivesh Sivakumar
[QE-users] Format of FFT grid for Potential Shivesh Sivakumar
[QE-users] Orbital ordering in orbital projected band structure with spin orbit coupling Soumyadeep
[QE-users] Phonon dispersion and phonon density of states using VCA Soumyadeep
[QE-users] Band unfolding code recommendations Soumyadeep
[QE-users] Band unfolding code recommendations Soumyadeep
[QE-users] Error in Raman spectroscopy calculation Soumyadeep
[QE-users] Charged Systems and PBC Corrections Robert Stanton
[QE-users] information about PGI compiler v20+ download Louis Stuber
[QE-users] information about PGI compiler v20+ download Louis Stuber
[QE-users] information about PGI compiler v20+ download Louis Stuber
[QE-users] fail to install qe 6.6 using /soft/compiler/intel/composer_xe_2013_sp1.0.080/bin/intel64/ifort Shaofeng Wang
[QE-users] Problems with Fe ONCV pseudopotential Christoph Wolf
[QE-users] plot_num=11: strange behavior with GBRV PPs Christoph Wolf
[QE-users] plot_num=11: strange behavior with GBRV PPs Christoph Wolf
[QE-users] Computing inner products involving orbitals Andrew Xu
[QE-users] Computing inner products involving orbitals Andrew Xu
[QE-users] gather_grid function Andrew Xu
[QE-users] How to calculate electron and hole effective mass in a particular direction from band structure plot Kiran Yadav
[QE-users] band gap calculated from scf vs nscf Leo Yang
[QE-users] About the rules for skipping the comment in the script cif2qe.sh. Hongyi Zhao
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Hongyi Zhao
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Hongyi Zhao
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Hongyi Zhao
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Hongyi Zhao
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Hongyi Zhao
[QE-users] [QE-GPU] nscf calculation problem lorenzo bastonero
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit lianyl
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit lianyl
[QE-users] Problem for testing k convergence (Yang Liu) liuyang
[QE-users] convergence thresholds pboulet
[QE-users] Regarding calculation of optical properties pboulet
[QE-users] Huge difference between Wall time and CPU time in electron-phonon calculation pippo pippo
[QE-users] A few questions about cell dynamics laurent pizzagalli
[QE-users] How can we decide the spin state of the relaxed structure samala nagaprasad reddy
[QE-users] How can we decide the spin state of the relaxed structure samala nagaprasad reddy
[QE-users] How can we decide the spin state of the relaxed structure samala nagaprasad reddy
[QE-users] query about switching from obtb86-vdw to PBE-vDW rekha sharma
[QE-users] issue with fixed ibrva vc-relax calculation rekha sharma
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit pdelugas at sissa.it
[QE-users] Regarding Hybrid functionals in QE Sai vishnu
[QE-users] Reagarding LAYERS Sai vishnu
[QE-users] Regarding Surface passivation Sai vishnu
[QE-users] error in pw.x Sai vishnu
[QE-users] Effective mass and mobility Sai vishnu
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit 连云龙
[QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit 连云龙
[QE-users] Error in ph.x 连云龙
[QE-users] Error in ph.x 连云龙
[QE-users] question on a comment line in gdiis_step() of bfgs_module.f90 连云龙
[QE-users] Naming convention of PSlibrary pseudopotentials 박민규

Last message date: Sat Oct 31 08:04:46 CET 2020
Archived on: Sat Oct 31 08:03:55 CET 2020

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