September 2020 Archives by date

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Starting: Tue Sep 1 00:24:55 CEST 2020
Ending: Wed Sep 30 16:12:42 CEST 2020
Messages: 258

[QE-users] Hybrid functional cell shape relaxation Mona Asadinamin
[QE-users] HSE calculations (Mona Asadinamin) Marcelo Albuquerque
[QE-users] Error in running thermo_pw Pooja Vyas
[QE-users] HSE calculations (Mona Asadinamin) Marcelo Albuquerque
[QE-users] H2 molecule moves away from surface during relaxation Tamas Karpati
[QE-users] Slab relaxation : WARNING: bfgs curvature condition failed, Theta= 0.966 Omer Mutasim
[QE-users] K-Point Grid for Larger Crystals Stephen Zhang
[QE-users] K-Point Grid for Larger Crystals (Stephen Zhang) Marcelo Albuquerque
[QE-users] Wrong projection of wannier functions. Poonam Kaushik
[QE-users] could not find namelist &control Francesco Pietra
[QE-users] could not find namelist &control Giuseppe Mattioli
[QE-users] could not find namelist &control Francesco Pietra
[QE-users] problem in phonon restart Hari Paudyal
[QE-users] could not find namelist &control Le Nhan Pham
[QE-users] nscf calculation for an insulator Diship Srivastava
[QE-users] local magnetic moment zero. Poonam Kaushik
[QE-users] local magnetic moment zero. Stephen Zhang
[QE-users] local magnetic moment zero. Poonam Kaushik
[QE-users] local magnetic moment zero. Stephen Zhang
[QE-users] local magnetic moment zero. Poonam Kaushik
[QE-users] Research Associate / Assistant at CSIR - NML Dr. SUNIL KUMAR
[QE-users] GPU Q-E: how to use Sergey Lisenkov
[QE-users] GPU Q-E: how to use Michal Krompiec
[QE-users] GPU Q-E: how to use Sergey Lisenkov
[QE-users] Error in routine wannier_ham (1): Poonam Kaushik
[QE-users] How to get Bands of Specific Orbitals (Orbital Contribution) Stephen Zhang
[QE-users] How to get Bands of Specific Orbitals (Orbital Contribution) Paolo Giannozzi
[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 Lorenzo Paulatto
[QE-users] Regarding max_seconds in hp.x code Mohad Abbasnejad
[QE-users] Regarding max_seconds in hp.x code Timrov Iurii
[QE-users] Regarding max_seconds in hp.x code Lorenzo Paulatto
[QE-users] Regarding max_seconds in hp.x code Timrov Iurii
[QE-users] Error in routine davcio (10)? Vasilios Passias
[QE-users] unreasonable Ir slab structure yielded after relax ykhuang at dicp.ac.cn
[QE-users] GGA pseudopotential for deuterium Inna Nangoi
[QE-users] GGA pseudopotential for deuterium Stefano Baroni
[QE-users] GGA pseudopotential for deuterium Inna Nangoi
[QE-users] GGA pseudopotential for deuterium Inna Nangoi
[QE-users] GGA pseudopotential for deuterium Stefano Baroni
[QE-users] local magnetic moment zero. Zack Gainsforth
[QE-users] how to run ibrav2cell.x? Hari Paudyal
[QE-users] Issue in WAN90_example Poonam Kaushik
[QE-users] how to run ibrav2cell.x? Paolo Giannozzi
[QE-users] GPU Q-E: how to use Louis Stuber
[QE-users] Error in routine read_xml_file hamed asadi
[QE-users] Error in routine read_xml_file Lorenzo Paulatto
[QE-users] Error in routine read_xml_file hamed asadi
[QE-users] Thermodynamic integration to ideal gas mkondrin
[QE-users] Error in routine read_xml_file Lorenzo Paulatto
[QE-users] Error in routine read_xml_file Paolo Giannozzi
[QE-users] Issue in WAN90_example Mona Asadinamin
[QE-users] Issue in WAN90_example Paolo Giannozzi
[QE-users] Error in routine read_xml_file hamed asadi
[QE-users] unreasonable Ir slab structure yielded after relax Tamas Karpati
[QE-users] Issue in WAN90_example Poonam Kaushik
[QE-users] local magnetic moment zero. Poonam Kaushik
[QE-users] [External Email] Re: how to run ibrav2cell.x? Hari Paudyal
[QE-users] Issue in WAN90_example Poonam Kaushik
[QE-users] [External Email] Re: how to run ibrav2cell.x? Paolo Giannozzi
[QE-users] Error in routine read_xml_file Paolo Giannozzi
[QE-users] mBEEF-vdW Michal Krompiec
[QE-users] mBEEF-vdW Fabrizio Ferrari
[QE-users] Fwd: Wrong projection of wannier functions. Poonam Kaushik
[QE-users] problem with number of atoms in pw.x José Carlos Conesa Cegarra
[QE-users] problem with number of atoms in pw.x Paolo Giannozzi
[QE-users] Error in routine read_xml_file hamed asadi
[QE-users] problem with number of atoms in pw.x Marcelo Albuquerque
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Mohammad Moaddeli
[QE-users] DFT-1/2 method Mohammad Moaddeli
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] DFT-1/2 method Giuseppe Mattioli
[QE-users] DFT-1/2 method Mohammad Moaddeli
[QE-users] DFT-1/2 method Pietro Delugas
[QE-users] Error in routine pw_readfile hamed asadi
[QE-users] problem with number of atoms in pw.x Paolo Giannozzi
[QE-users] Variation in ph.x results for QE 6.5 and QE 6.4 Unmesh Mondal
[QE-users] Finding Extremal Areas in Fermi Surface Stephen Zhang
[QE-users] 2 questions on QE v6.6 Kefan Chen
[QE-users] 2 questions on QE v6.6 Paolo Giannozzi
[QE-users] Variation in ph.x results for QE 6.5 and QE 6.4 Paolo Giannozzi
[QE-users] Variation in ph.x results for QE 6.5 and QE 6.4 Offermans Willem
[QE-users] Variation in ph.x results for QE 6.5 and QE 6.4 Paolo Giannozzi
[QE-users] Error in routine pw_readfile Paolo Giannozzi
[QE-users] error in nscf calculation SHIVANI SAINI
[QE-users] Hard PSP for copper Vahid Askarpour
[QE-users] problem with number of atoms in pw.x Marcelo Albuquerque
[QE-users] DFT-1/2 method Mohammad Moaddeli
[QE-users] users Digest, Vol 157, Issue 26 Anibal Thiago Bezerra
[QE-users] DFT-1/2 method pdelugas at sissa.it
[QE-users] About the Fermi level determination algorithm in q-e. Hongyi Zhao
[QE-users] About the Fermi level determination algorithm in q-e. Nicola Marzari
[QE-users] QE-v6.6 Compile problem on Centos 8 Kefan Chen
[QE-users] About the Fermi level determination algorithm in q-e. Hongyi Zhao
[QE-users] About the Fermi level determination algorithm in q-e. Lorenzo Paulatto
[QE-users] QE-v6.6 Compile problem on Centos 8 Paolo Giannozzi
[QE-users] error in nscf calculation Marcelo Albuquerque
[QE-users] error in nscf calculation Paolo Giannozzi
[QE-users] MPI error using using simple.x Anibal Thiago Bezerra
[QE-users] MPI error using using simple.x Michal Krompiec
[QE-users] About the Fermi level determination algorithm in q-e. Hongyi Zhao
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Mohammad Moaddeli
[QE-users] DFT-1/2 method Mohammad Moaddeli
[QE-users] DFT-1/2 method pdelugas at sissa.it
[QE-users] Query about optB86b functional rekha sharma
[QE-users] DFT-1/2 method Mohammad Moaddeli
[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 Lorenzo Paulatto
[QE-users] Nano-diamondoids Manoar Hossain
[QE-users] Query about optB86b functional rekha sharma
[QE-users] Query about optB86b functional Mohammad Moaddeli
[QE-users] Query about optB86b functional rekha sharma
[QE-users] Query about optB86b functional rekha sharma
[QE-users] Query about optB86b functional Mohammad Moaddeli
[QE-users] Query about optB86b functional rekha sharma
[QE-users] Getting wavefunctions from QE Andrew Xu
[QE-users] Getting wavefunctions from QE Pietro Davide Delugas
[QE-users] DOS calculation of Si 古孟文
[QE-users] Getting wavefunctions from QE Andrew Xu
[QE-users] Getting wavefunctions from QE Paolo Giannozzi
[QE-users] Getting wavefunctions from QE Andrew Xu
[QE-users] RPA 'epsilon.x' for dielectric constants? Raji Abdulrafiu
[QE-users] RPA 'epsilon.x' for dielectric constants? mkondrin
[QE-users] Acuostic Sum Rule:-Regarding Suresh A
[QE-users] Acuostic Sum Rule:-Regarding Lorenzo Paulatto
[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] Output of wfck2r.x Andrew Xu
[QE-users] Acuostic Sum Rule:-Regarding Suresh A
[QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x Timrov Iurii
[QE-users] calculating heat capacity at constant volume with QHA package Mohad Abbasnejad
[QE-users] Output of wfck2r.x Paolo Giannozzi
[QE-users] Getting wavefunctions from QE Andrew Xu
[QE-users] Output of pw2casino Andrew Xu
[QE-users] Output of pw2casino Paolo Giannozzi
[QE-users] Getting wavefunctions from QE Paolo Giannozzi
[QE-users] Does d3q work with recover/restart mode? Kanka Ghosh
[QE-users] Fermi surface plotting in a special direction Mohad Abbasnejad
[QE-users] Output of wfck2r.x Andrew Xu
[QE-users] Getting wavefunctions from QE Andrew Xu
[QE-users] Getting wavefunctions from QE Hongyi Zhao
[QE-users] Query regarding vdw-DF2 functional Dhvaneel Visaria
[QE-users] Which pressure should I report on my work??? Mohad Abbasnejad
[QE-users] Which pressure should I report on my work??? Stefano Baroni
[QE-users] Does d3q work with recover/restart mode? Lorenzo Paulatto
[QE-users] Acuostic Sum Rule:-Regarding Lorenzo Monacelli
[QE-users] Which pressure should I report on my work??? Lorenzo Monacelli
[QE-users] Does d3q work with recover/restart mode? Kanka Ghosh
[QE-users] Which pressure should I report on my work??? Giuseppe Mattioli
[QE-users] Which pressure should I report on my work??? Bidault, Xavier
[QE-users] Acuostic Sum Rule:-Regarding Suresh A
[QE-users] Acuostic Sum Rule:-Regarding Suresh A
[QE-users] Which pressure should I report on my work??? Robert Molt
[QE-users] Which pressure should I report on my work??? Michal Krompiec
[QE-users] Does d3q work with recover/restart mode? Lorenzo Paulatto
[QE-users] Which pressure should I report on my work??? Mohad Abbasnejad
[QE-users] Which pressure should I report on my work??? Paolo Giannozzi
[QE-users] Getting wavefunctions from QE Andrew Xu
[QE-users] Getting wavefunctions from QE Hongyi Zhao
[QE-users] hp.x calculations not converging Poonam Kaushik
[QE-users] Acuostic Sum Rule:-Regarding Suresh A
[QE-users] Which pressure should I report on my work??? Stefano Baroni
[QE-users] Query regarding vdW-DF2 functional Dhvaneel Visaria
[QE-users] Query regarding vdW-DF2 functional Lorenzo Paulatto
[QE-users] hp.x calculations not converging Timrov Iurii
[QE-users] Query regarding vdW-DF2 functional Dhvaneel Visaria
[QE-users] Query regarding vdW-DF2 functional Paolo Giannozzi
[QE-users] Query regarding vdW-DF2 functional Lorenzo Paulatto
[QE-users] different band gap calculated from scf and nscf after applying environ Leo Yang
[QE-users] f-orbital order in projwfc.x Soumyadeep
[QE-users] Query regarding vdW-DF2 functional Dhvaneel Visaria
[QE-users] Hybrid vc-relax Mona Asadinamin
[QE-users] f-orbital order in projwfc.x Paolo Giannozzi
[QE-users] calculation of intra-atomic Hund's coupling parameters Poonam Kaushik
[QE-users] Error in routine pw_readfile hamed asadi
[QE-users] Magnetic Susceptibility from NMR.out hamed asadi
[QE-users] LO-TO splitting for Phonon DOS Jakob Kraus
[QE-users] LO-TO splitting for Phonon DOS Paolo Giannozzi
[QE-users] LO-TO splitting for Phonon DOS Paolo Giannozzi
[QE-users] Hybrid vc-relax Paolo Giannozzi
[QE-users] LO-TO splitting for Phonon DOS Lorenzo Paulatto
[QE-users] Hybrid vc-relax Mona Asadinamin
[QE-users] Fwd: Installation of Quantum espresso on CentOS rashid khan
[QE-users] Fwd: Installation of Quantum espresso on CentOS Pietro Delugas
[QE-users] Mo Pseudopotentials Victor Bermudez
[QE-users] Magnetic Susceptibility from NMR.out (hamed asadi) Marcelo Albuquerque
[QE-users] Magnetic Susceptibility from NMR.out (hamed asadi) Robert Molt
[QE-users] two U values for the same element in a system LEUNG Clarence
[QE-users] two U values for the same element in a system Matteo Cococcioni
[QE-users] two U values for the same element in a system LEUNG Clarence
[QE-users] How to find ground state energy?? Vivek Christhunathan
[QE-users] How to find ground state energy?? Manu Hegde
[QE-users] Magnetic Susceptibility from NMR.out (hamed asadi) (Robert Molt) Marcelo Albuquerque
[QE-users] Orbital magnetization and GIPAW Malte Sachs
[QE-users] regarding pw.x not working Gaurav Chauhan Ph.D. Student
[QE-users] Noncollinear calculation from collinear wfc Ignacio Alliati
[QE-users] Noncollinear calculation from collinear wfc pdelugas at sissa.it
[QE-users] Orbital magnetization and GIPAW Paolo Giannozzi
[QE-users] Mo Pseudopotentials Paolo Giannozzi
[QE-users] vc-relax produces weird result with PAW pseudopotentials mkondrin
[QE-users] vc-relax produces weird result with PAW pseudopotentials Pietro Delugas
[QE-users] vc-relax produces weird result with PAW pseudopotentials mkondrin
[QE-users] Orbital magnetization and GIPAW Davide Ceresoli
[QE-users] Regarding Band structure output files Sai vishnu
[QE-users] Regarding Band structure output files Lorenzo Paulatto
[QE-users] Hard PSP for copper Vahid Askarpour
[QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials? mkondrin
[QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials? Michal Krompiec
[QE-users] Is there "recommended" values of cutoffs for ONCV pseudopotentials? mkondrin
[QE-users] VASP POTCAR into Quantum Espresso formats Ilias Miroslav, doc. RNDr., PhD.
[QE-users] Error in virtual_v2.x Sriram A
[QE-users] Error in virtual_v2.x Paolo Giannozzi
[QE-users] ibrav -13 Carlo Nervi
[QE-users] Regarding Band structure output files Sai vishnu
[QE-users] Orbital ordering in orbital projected band structure with spin orbit coupling Soumyadeep
[QE-users] ibrav -13 Paolo Giannozzi
[QE-users] Prussian blue analogue slab cannot converge LEUNG Clarence
[QE-users] Scattering states with PWcond isaac17
[QE-users] ibrav -13 Carlo Nervi
[QE-users] pp.x electrostatic potential Mona Asadinamin
[QE-users] Regarding high symmetry K points Sai vishnu
[QE-users] Is there no trick to restart nscf after a sudden power off? ENDALE ABEBE
[QE-users] OPENMP preprocessor tag Sergey Lisenkov
[QE-users] Regarding Hybrid functionals in QE Sai vishnu
[QE-users] OPENMP preprocessor tag Paolo Giannozzi
[QE-users] negative sign of magnetization Ismail BENAICHA
[QE-users] DFT Calculation with expermental results Ismail BENAICHA
[QE-users] DFT Calculation with expermental results Yuvam Bhateja
[QE-users] negative sign of magnetization Pietro Delugas
[QE-users] Regarding Hybrid functionals in QE Fabrizio Ferrari
[QE-users] Problems with Fe ONCV pseudopotential mkondrin
[QE-users] OPENMP preprocessor tag Sergey Lisenkov
[QE-users] Regarding Hybrid functionals in QE Giuseppe Mattioli
[QE-users] Band structure Menna Hasan
[QE-users] Band structure Pietro Delugas
[QE-users] Band structure Menna Hasan
[QE-users] Band structure Vahid Askarpour
[QE-users] Help Brandon
[QE-users] Help Menna Hasan
[QE-users] CrI3 showed wrong symmetry in optimization wang1968000
[QE-users] Help Rashid Rafeek V Valappil
[QE-users] CrI3 showed wrong symmetry in optimization Pietro Delugas
[QE-users] Problems with Fe ONCV pseudopotential Lorenzo Paulatto
[QE-users] Problems with Fe ONCV pseudopotential Lorenzo Paulatto
[QE-users] Problems with Fe ONCV pseudopotential mkondrin
[QE-users] Problems with Fe ONCV pseudopotential Lorenzo Paulatto
[QE-users] compiling qe_6.6 Mohammad Moaddeli
[QE-users] compiling qe_6.6 Paolo Giannozzi
[QE-users] Problems with Fe ONCV pseudopotential mkondrin
[QE-users] Problems with Fe ONCV pseudopotential Nicola Marzari
[QE-users] Problems with Fe ONCV pseudopotential Lorenzo Paulatto
[QE-users] pwcond.x problem farideh zergani
[QE-users] pw4gww methane example Candida Pipitone
[QE-users] Problems with Fe ONCV pseudopotential mkondrin
[QE-users] Huge difference between Wall time and CPU time in electron-phonon calculation Raffaello Bianco
[QE-users] Problems with Fe ONCV pseudopotential Paolo Giannozzi
[QE-users] Huge difference between Wall time and CPU time in electron-phonon calculation Lorenzo Paulatto
[QE-users] Huge difference between Wall time and CPU time in electron-phonon calculation Michal Krompiec

Last message date: Wed Sep 30 16:12:42 CEST 2020
Archived on: Wed Sep 30 16:12:12 CEST 2020

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