January 2015 Archives by author

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Starting: Thu Jan 1 22:47:51 CET 2015
Ending: Sat Jan 31 22:32:11 CET 2015
Messages: 215

• [Pw_forum] Magnetic moment values   Youssef Aharbil
• [Pw_forum] Magnetic moment values   Youssef Aharbil
• [Pw_forum] Question regarding Hubbard U   Youssef Aharbil
• [Pw_forum] Another question regarding   Youssef Aharbil
• [Pw_forum] dielectric constant   Sohail Ahmad
• [Pw_forum] optical properties   Sohail Ahmad
• [Pw_forum] error in the bader analysis   Ulman Kanchan Ajit
• [Pw_forum] How to improve the precision of phonon calculation?   Uri Argaman
• [Pw_forum] "eigenvalues not converged" warnings appear in one compilation but does not appear in another   Uri Argaman
• [Pw_forum] S matrix not positive definite in Fermi surface calculation   Uri Argaman
• [Pw_forum] QUANTUM ESPRESSO INSTALLATION   Michael Banck
• [Pw_forum] Problem installing espresso-5.1   Rajdeep Banerjee
• [Pw_forum] COOP analysis in QE?   Rajdeep Banerjee
• [Pw_forum] (no subject)   Rameswar Bhattacharjee
• [Pw_forum] Regarding convergence in NEB calculation   Rameswar Bhattacharjee
• [Pw_forum] (no subject)   Rameswar Bhattacharjee
• [Pw_forum] halp   N Bolandhemat
• [Pw_forum] Pw_forum Digest, Vol 90, Issue 20   N Bolandhemat
• [Pw_forum] Fwd: error message while DFT+U calculation   Pallavi Bothra
• [Pw_forum] Pw_forum Digest, Vol 90, Issue 7   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] DFT+U error   Pallavi Bothra
• [Pw_forum] Avoiding vacuum and obtaining a periodic relaxed structure   Pascal Boulet
• [Pw_forum] Avoiding vacuum and obtaining a periodic relaxed structure   Pascal Boulet
• [Pw_forum] residual forces along z-dimension after vc-relax   Pascal Boulet
• [Pw_forum] How to generate old-version UPF files   Chang Chen
• [Pw_forum] How to generate old-version UPF files   Chang Chen
• [Pw_forum] how to calculate U parameter   Matteo Cococcioni
• [Pw_forum] how to calculate U parameter   Matteo Cococcioni
• [Pw_forum] Re : how to calculate U parameter   Matteo Cococcioni
• [Pw_forum] Error when running r.x for DFT+U   Matteo Cococcioni
• [Pw_forum] Error when running r.x for DFT+U   Matteo Cococcioni
• [Pw_forum] Question regarding Hubbard U   Matteo Cococcioni
• [Pw_forum] halp   Matteo Cococcioni
• [Pw_forum] Thermo for ibrav=6 (tetragonal cell)   Andrea Dal Corso
• [Pw_forum] Error in bands.x   Andrea Dal Corso
• [Pw_forum] character-wise   Andrea Dal Corso
• [Pw_forum] Magnetic moment values   BARRETEAU Cyrille
• [Pw_forum] converter for XYZ file of B.O MD.   FF_解析セ_奥野幸洋
• [Pw_forum] How to generate old-version UPF files   Carsten Fortmann
• [Pw_forum] Projected density of state onto isolated molecular orbital   Guido Fratesi
• [Pw_forum] Projected density of state onto isolated molecular orbital   Guido Fratesi
• [Pw_forum] "eigenvalues not converged" warnings appear in one compilation but does not appear in another   xiaochuan Ge
• [Pw_forum] Projected density of state onto isolated molecular orbital   xiaochuan Ge
• [Pw_forum] TiO2 anatase surface   Sadegh Ghaderzadeh
• [Pw_forum] How does PDOS projection define xyz directions   Paolo Giannozzi
• [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells   Paolo Giannozzi
• [Pw_forum] Fwd: error message while DFT+U calculation   Paolo Giannozzi
• [Pw_forum] Magnetic moment values   Paolo Giannozzi
• [Pw_forum] error occured   Paolo Giannozzi
• [Pw_forum] Fwd: about BFGS error   Paolo Giannozzi
• [Pw_forum] Thermo for ibrav=6 (tetragonal cell)   Paolo Giannozzi
• [Pw_forum] wf_collect - question - reg.,   Paolo Giannozzi
• [Pw_forum] Thermo for ibrav=6 (tetragonal cell)   Paolo Giannozzi
• [Pw_forum] Pw_forum Digest, Vol 90, Issue 7   Paolo Giannozzi
• [Pw_forum] DFT+U error   Paolo Giannozzi
• [Pw_forum] how to calculate U parameter   Paolo Giannozzi
• [Pw_forum] *.save not found   Paolo Giannozzi
• [Pw_forum] 'd' state pdos for Al   Paolo Giannozzi
• [Pw_forum] cluster   Paolo Giannozzi
• [Pw_forum] Question about the PHonon example 15 calculation   Paolo Giannozzi
• [Pw_forum] for IR calculation   Paolo Giannozzi
• [Pw_forum] "eigenvalues not converged" warnings appear in one compilation but does not appear in another   Paolo Giannozzi
• [Pw_forum] difference in output from dynmat.x and matdyn.x   Paolo Giannozzi
• [Pw_forum] DFT+U error   Paolo Giannozzi
• [Pw_forum] electric field   Paolo Giannozzi
• [Pw_forum] force does not convergence in vc-relax (too many g-vectors)   Paolo Giannozzi
• [Pw_forum] force does not convergence in vc-relax (too many g-vectors)   Paolo Giannozzi
• [Pw_forum] S matrix not positive definite in Fermi surface calculation   Paolo Giannozzi
• [Pw_forum] Build QE for Intel Phi native run   Paolo Giannozzi
• [Pw_forum] Error in bands.x   Paolo Giannozzi
• [Pw_forum] Error in bands.x   Paolo Giannozzi
• [Pw_forum] Error in nscf calculation.   Paolo Giannozzi
• [Pw_forum] Error in nscf calculation.   Paolo Giannozzi
• [Pw_forum] Error in nscf calculation.   Paolo Giannozzi
• [Pw_forum] Error in nscf calculation.   Paolo Giannozzi
• [Pw_forum] [pw_forum] cygwin install problem   Paolo Giannozzi
• [Pw_forum] [pw_forum] cygwin install problem   Paolo Giannozzi
• [Pw_forum] Avoiding vacuum and obtaining a periodic relaxed structure   Naseem Hassan
• [Pw_forum] Avoiding vacuum and obtaining a periodic relaxed structure   Naseem Hassan
• [Pw_forum] Cesium Pseudo-potential with spin-orbit coupling effect   Yuping He
• [Pw_forum] Cesium Pseudo-potential with spin-orbit coupling effect   Yuping He
• [Pw_forum] Question about the PHonon example 15 calculation   Yi-Ping Huang
• [Pw_forum] QUANTUM ESPRESSO INSTALLATION   Martin Kamau
• [Pw_forum] Electric field in silicene   Khalid Ibne Masood Khalid
• [Pw_forum] problem with relaxation of diamond surface   Khalid Ibne Masood Khalid
• [Pw_forum] Error in bands.x   Khalid Ibne Masood Khalid
• [Pw_forum] Error in bands.x   Khalid Ibne Masood Khalid
• [Pw_forum] Error in bands.x   Khalid Ibne Masood Khalid
• [Pw_forum] Error in bands.x   Khalid Ibne Masood Khalid
• [Pw_forum] how to calculate U parameter   Swati Khatta
• [Pw_forum] Re : how to calculate U parameter   Swati Khatta
• [Pw_forum] transition state using NEB   Ravi Kiran
• [Pw_forum] converter for XYZ file of B.O MD.   Axel Kohlmeyer
• [Pw_forum] Build QE for Intel Phi native run   Hideaki Kuraishi
• [Pw_forum] Build QE for Intel Phi native run   Hideaki Kuraishi
• [Pw_forum] residual forces along z-dimension after vc-relax   Anna Kuznetsova
• [Pw_forum] Graphene Nanoribbon (Negative phonon frequencies and structure relaxation)   Prabhakar Marepalli
• [Pw_forum] Graphene Nanoribbon (Negative phonon frequencies and structure relaxation)   Prabhakar Marepalli
• [Pw_forum] how to perform a constraint calculation?   Giuseppe Mattioli
• [Pw_forum] DFT+U error   Giuseppe Mattioli
• [Pw_forum] How to improve the precision of phonon calculation?   Giuseppe Mattioli
• [Pw_forum] how to calculate U parameter   Giuseppe Mattioli
• [Pw_forum] how to calculate U parameter   Giuseppe Mattioli
• [Pw_forum] residual forces along z-dimension after vc-relax   Giuseppe Mattioli
• [Pw_forum] band gap calculation   Giuseppe Mattioli
• [Pw_forum] unit of electrostatic potential   Giuseppe Mattioli
• [Pw_forum] pp.x - error in routine chdens   Mohamad Moadeli
• [Pw_forum] Problem installing espresso-5.1   Mohamad Moadeli
• [Pw_forum] vacuum level   Mohamad Moadeli
• [Pw_forum] EPW   Morgan Stewart, Henry
• [Pw_forum] Normconserving LDA pseudopotentials   Winfred Mulwa
• [Pw_forum] Reproduce Raman simulation of Graphene nanoribbon using QE   Takahiro Nakae
• [Pw_forum] Reproduce Raman simulation of Graphene nanoribbon using QE   Takahiro Nakae
• [Pw_forum] Input for Quantum Espresso   Carlo Nervi
• [Pw_forum] cluster   Lorenzo Paulatto
• [Pw_forum] Electric field in silicene   Lorenzo Paulatto
• [Pw_forum] Energy of O2 in its triplet ground state   Lorenzo Paulatto
• [Pw_forum] Normconserving LDA pseudopotentials   Lorenzo Paulatto
• [Pw_forum] How to generate old-version UPF files   Lorenzo Paulatto
• [Pw_forum] transition state using NEB   Lorenzo Paulatto
• [Pw_forum] How does PDOS projection define xyz directions   Sai Kumar Ramadugu
• [Pw_forum] 'd' state pdos for Al   Sai Kumar Ramadugu
• [Pw_forum] how to perform a constraint calculation?   Arles V. Gil Rebaza
• [Pw_forum] Error when running r.x for DFT+U   Ariadna Blanca Romero
• [Pw_forum] Error when running r.x for DFT+U   Ariadna Blanca Romero
• [Pw_forum] Error when running r.x for DFT+U   Ariadna Blanca Romero
• [Pw_forum] Cannot achieve SCF convergence when attempting to relax bulk MoS2   Dan Rubin
• [Pw_forum] Cannot achieve SCF convergence when attempting to relax bulk MoS2   Dan Rubin
• [Pw_forum] Projected density of state onto isolated molecularorbital   庞瑞(PANG Rui)
• [Pw_forum] difference in output from dynmat.x and matdyn.x   Sridhar Sadasivam
• [Pw_forum] Electric field in silicene   siham Sadki
• [Pw_forum] Needed relativistic pseudopotentials   Pankaj Sahota
• [Pw_forum] Total energy does not converge with respect to ecut variation   Seyed Mojtaba Rezaei Sani
• [Pw_forum] Total energy does not converge with respect to ecut variation   Seyed Mojtaba Rezaei Sani
• [Pw_forum] pp.x - error in routine chdens   Gabriele Sclauzero
• [Pw_forum] How does PDOS projection define xyz directions   Gabriele Sclauzero
• [Pw_forum] Electric field in silicene   Gabriele Sclauzero
• [Pw_forum] Fwd: About SOC pesudopotentialsfor W   Ari P Seitsonen
• [Pw_forum] *.save not found   Ari P Seitsonen
• [Pw_forum] Graphene Nanoribbon (Negative phonon frequencies and structure relaxation)   Ari P Seitsonen
• [Pw_forum] Graphene Nanoribbon (Negative phonon frequencies and structure relaxation)   Ari P Seitsonen
• [Pw_forum] Electric field in silicene   Ari P Seitsonen
• [Pw_forum] Cannot achieve SCF convergence when attempting to relax bulk MoS2   Ari P Seitsonen
• [Pw_forum] Input for Quantum Espresso   Ari P Seitsonen
• [Pw_forum] Problem installing espresso-5.1   Ari P Seitsonen
• [Pw_forum] Total energy does not converge with respect to ecut variation   Ari P Seitsonen
• [Pw_forum] Reproduce Raman simulation of Graphene nanoribbon using QE   Ari P Seitsonen
• [Pw_forum] install PW   Ari P Seitsonen
• [Pw_forum] Energy of O2 in its triplet ground state   Shuai
• [Pw_forum] Build QE for Intel Phi native run   Filippo Spiga
• [Pw_forum] install PW   Filippo Spiga
• [Pw_forum] optical properties   Iurii Timrov
• [Pw_forum] Excitations in Realistic Materials using Yambo on Massively Parallel Architectures   Daniele Varsano
• [Pw_forum] Excitations in Realistic Materials using Yambo on Massively Parallel Architectures   Daniele Varsano
• [Pw_forum] how to calculate U parameter   TRINITE Virginie
• [Pw_forum] how to calculate U parameter   TRINITE Virginie
• [Pw_forum] Thermo for ibrav=6 (tetragonal cell)   Suza W
• [Pw_forum] Thermo for ibrav=6 (tetragonal cell)   Suza W
• [Pw_forum] Thermo   Suza W
• [Pw_forum] character-wise   Suza W
• [Pw_forum] optical properties   W2AGZ
• [Pw_forum] for IR calculation   Shaofeng Wang
• [Pw_forum] band gap calculation   Boateng Isaac Wiafe
• [Pw_forum] Projected density of state onto isolated molecular orbital   Jun Yin
• [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells   Mostafa Youssef
• [Pw_forum] Negative starting charge for Zr USPP   Mostafa Youssef
• [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells   Mostafa Youssef
• [Pw_forum] lelfield=.true. with USPP , PAW and non-orthorhombic cells   Mostafa Youssef
• [Pw_forum] Cesium Pseudo-potential with spin-orbit coupling effect   Mostafa Youssef
• [Pw_forum] force does not convergence in vc-relax (too many g-vectors)   samira adimi
• [Pw_forum] XRD pattern   samira adimi
• [Pw_forum] 1/26/2015 4:48:42 AM   ar_ma86
• [Pw_forum] unit of electrostatic potential   ahmet atay
• [Pw_forum] unit of electrostatic potential   ahmet atay
• [Pw_forum] install PW   marsusi at aut.ac.ir
• [Pw_forum] k-points for a periodic but large cell   yavar pour azar
• [Pw_forum] vacuum level   yavar pour azar
• [Pw_forum] [pw_forum] cygwin install issue   hossein daneshpajooh
• [Pw_forum] [pw_forum] cygwin install problem   hossein daneshpajooh
• [Pw_forum] [pw_forum] cygwin install problem   hossein daneshpajooh
• [Pw_forum] *.save not found   toufik esssakhri
• [Pw_forum] *.save not found   toufik esssakhri
• [Pw_forum] *.save not found   toufik esssakhri
• [Pw_forum] k-points for a periodic but large cell   manchugh at iitk.ac.in
• [Pw_forum] cluster   raha khalili
• [Pw_forum] cluster   raha khalili
• [Pw_forum] cluster   raha khalili
• [Pw_forum] PhD fellowships in "Computational Physics and Materials Science" at KAUST, Saudi Arabia   nsingh
• [Pw_forum] Error in nscf calculation.   robert.guzman
• [Pw_forum] Error in nscf calculation.   robert.guzman
• [Pw_forum] Error in nscf calculation.   robert.guzman
• [Pw_forum] Error in nscf calculation.   robert.guzman
• [Pw_forum] Input for Quantum Espresso   Mohan maruthi sena
• [Pw_forum] Input for Quantum Espresso   Mohan maruthi sena
• [Pw_forum] Input for Quantum Espresso   Mohan maruthi sena
• [Pw_forum] error in the bader analysis   shuai
• [Pw_forum] About the upf2plotcore.sh in xspectra calculation   huangxu1706 at sina.com
• [Pw_forum] about projected dos from paw pseudopotential   anyy zsj
• [Pw_forum] how to perform a constraint calculation?   于海林
• [Pw_forum] how to perform a constraint calculation?   于海林
• [Pw_forum] How to improve the precision of phonon calculation?   于海林
• [Pw_forum] How to improve the precision of phonon calculation?   于海林
• [Pw_forum] How to calculate the Raman spectra?   于海林
• [Pw_forum] Fwd: About SOC pesudopotentialsfor W   刘慧美
• [Pw_forum] Fwd: About SOC pesudopotentialsfor W   刘慧美
• [Pw_forum] Which T_c to select？   小金
• [Pw_forum] Which T_c to select？   小金
• [Pw_forum] Which T_c to select？   小金
• [Pw_forum] Relativistic Pesudo_Poten. for Uranium   邢登辉Linus

Last message date: Sat Jan 31 22:32:11 CET 2015
Archived on: Wed Feb 28 11:13:03 CET 2018

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