January 2013 Archives by author

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Starting: Wed Jan 2 07:11:32 CET 2013
Ending: Thu Jan 31 22:05:37 CET 2013
Messages: 267

• [Pw_forum] mixed of Pseudopotentials   Shamsu Abubakar
• [Pw_forum] davcio : error# 10   Shamsu Abubakar
• [Pw_forum] Fail to predict semiconductor   Alexey Akimov
• [Pw_forum] Fail to predict semiconductor   Alexey Akimov
• [Pw_forum] error whilst doing phonon calculations:   Elias Albert
• [Pw_forum] troubleshooting cdiaghg-have checked faq   KACHMAR Ali
• [Pw_forum] regression in phonon with SOC between v5.0.1 and v5.0.2   Dal Corso Andrea
• [Pw_forum] ph.x: Wrong classes for C_3v   Dal Corso Andrea
• [Pw_forum] error in find_mode_sym.f90   Dal Corso Andrea
• [Pw_forum] Error while trying to calculate phonons on a grid   Giovanni Baez
• [Pw_forum] Error in 'nscf' calculation " from cdiaghg : diagonalization (ZHEGV*) failed"   Kopinjol Baishya
• [Pw_forum] Pw_forum Digest, Vol 67, Issue 6   Kopinjol Baishya
• [Pw_forum] mode symmetry   Stefano Baroni
• [Pw_forum] Hybrid functionals for GIPAW calculations   Stefano Baroni
• [Pw_forum] Band gap   Stefano Baroni
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   Stefano Baroni
• [Pw_forum] Band gap   Stefano Baroni
• [Pw_forum] Pw_forum Digest, Vol 67, Issue 36   Stefano Baroni
• [Pw_forum] charge transfer   Stefano Baroni
• [Pw_forum] Help: TDDFPT plots   Simon Binnie
• [Pw_forum] Hybrid functionals for GIPAW calculations   Simon Binnie
• [Pw_forum] changing total energy due to changing ibrav   Tram Bui
• [Pw_forum] changing total energy due to changing ibrav   Tram Bui
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   Tram Bui
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   Tram Bui
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   Tram Bui
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   Tram Bui
• [Pw_forum] core-relax in hyperfine calculation (GIPAW)   Davide Ceresoli
• [Pw_forum] Hybrid functionals for GIPAW calculations   Davide Ceresoli
• [Pw_forum] alignment of computed NMR spectra wrt the experimental one   Davide Ceresoli
• [Pw_forum] converting UPF 2.0.1 into old versions   John Chan
• [Pw_forum] converting UPF 2.0.1 into old versions   John Chan
• [Pw_forum] symmetry breaking in QE and VASP   Hanghui Chen
• [Pw_forum] failure in trying to compute U   Jia Chen
• [Pw_forum] Ni pseudopotential   Peng Chen
• [Pw_forum] Ni pseudopotential   Peng Chen
• [Pw_forum] Ni pseudopotential   Peng Chen
• [Pw_forum] charge density difference   Peng Chen
• [Pw_forum] charge density difference   Peng Chen
• [Pw_forum] failure in trying to compute U   "José C. Conesa"
• [Pw_forum] g-tensor with ultrasoft pseudopotential   "José C. Conesa"
• [Pw_forum] Fail to predict semiconductor   "José C. Conesa"
• [Pw_forum] Fail to predict semiconductor   Jose C. Conesa
• [Pw_forum] error in find_mode_sym.f90   Andrea Dal Corso
• [Pw_forum] Titanium Pseudopotential   Iwan Darmadi
• [Pw_forum] Non-spin polarized starting_ns_eigenvalue   Iwan Darmadi
• [Pw_forum] Fail to predict semiconductor   Iwan Darmadi
• [Pw_forum] Fail to predict semiconductor   Iwan Darmadi
• [Pw_forum] Fail to predict semiconductor   Iwan Darmadi
• [Pw_forum] Fail to predict semiconductor   Iwan Darmadi
• [Pw_forum] energy for H atom   Helen Eisenberg
• [Pw_forum] g-tensor with ultrasoft pseudopotential   Kucukbenli Emine
• [Pw_forum] c_bands: eigenvalues not converged (GIPAW)   Kucukbenli Emine
• [Pw_forum] c_bands: eigenvalues not converged (GIPAW)   Kucukbenli Emine
• [Pw_forum] Differences between single-projector & multiple-projector and their physics   Yue-Wen Fang
• [Pw_forum] Ni pseudopotential   Yue-Wen Fang
• [Pw_forum] Relax Calculation in ZnO   Yue-Wen Fang
• [Pw_forum] Relax Calculation for ZnO   Angga Fauzi
• [Pw_forum] Relax Calculation in ZnO   Angga Fauzi
• [Pw_forum] Bls: Relax Calculation for ZnO   Angga Fauzi
• [Pw_forum] Bls: Bls: Relax Calculation for ZnO   Angga Fauzi
• [Pw_forum] GPU-QE   Prasenjit Ghosh
• [Pw_forum] GPU-QE   Prasenjit Ghosh
• [Pw_forum] GPU-QE   Prasenjit Ghosh
• [Pw_forum] model solvent effects in QE   Prasenjit Ghosh
• [Pw_forum] alignment of computed NMR spectra wrt the experimental one   Prasenjit Ghosh
• [Pw_forum] alignment of computed NMR spectra wrt the experimental one   Prasenjit Ghosh
• [Pw_forum] failure in trying to compute U   Paolo Giannozzi
• [Pw_forum] what code actually loads xplor files? The edmplugin does not seem to execute and I can't find a py file.   Paolo Giannozzi
• [Pw_forum] execution problem when compiling with openmp and ifort   Paolo Giannozzi
• [Pw_forum] compiling with ifort   Paolo Giannozzi
• [Pw_forum] Titanium Pseudopotential   Paolo Giannozzi
• [Pw_forum] Problems computing Cholesky   Paolo Giannozzi
• [Pw_forum] Error in 'nscf' calculation " from cdiaghg : diagonalization (ZHEGV*) failed"   Paolo Giannozzi
• [Pw_forum] execution problem when compiling with openmp and ifort   Paolo Giannozzi
• [Pw_forum] local and global minimums in relaxation   Paolo Giannozzi
• [Pw_forum] svn espresso - segmentation fault in file set_irr.f90   Paolo Giannozzi
• [Pw_forum] Can QE outputs velocities in MD implemented by scf ?   Paolo Giannozzi
• [Pw_forum] Phonon eigenvector normalization   Paolo Giannozzi
• [Pw_forum] Iron & Starting Magnetization   Paolo Giannozzi
• [Pw_forum] cpmd cannot reach the electronic ground state   Paolo Giannozzi
• [Pw_forum] cpmd cannot reach the electronic ground state   Paolo Giannozzi
• [Pw_forum] mixed of Pseudopotentials   Paolo Giannozzi
• [Pw_forum] qe does not read input file   Paolo Giannozzi
• [Pw_forum] troubleshooting cdiaghg-have checked faq   Paolo Giannozzi
• [Pw_forum] Iron & Starting Magnetization   Paolo Giannozzi
• [Pw_forum] still execution problem when compiling with openmp and ifort + flags for mpif90   Paolo Giannozzi
• [Pw_forum] Error while trying to calculate phonons on a grid   Paolo Giannozzi
• [Pw_forum] 回复： Relax Calculation for ZnO   Paolo Giannozzi
• [Pw_forum] Maybe a mistake in the document for the cp.x with wannier function   Paolo Giannozzi
• [Pw_forum] kpoints.x querry   Paolo Giannozzi
• [Pw_forum] setting grid size and memory management for pw scf   Paolo Giannozzi
• [Pw_forum] setting grid size and memory management for pw scf   Paolo Giannozzi
• [Pw_forum] setting grid size and memory management for pw scf   Paolo Giannozzi
• [Pw_forum] kpoints.x querry   Paolo Giannozzi
• [Pw_forum] Still need help with Tc calculation   Paolo Giannozzi
• [Pw_forum] kpoints.x querry   Paolo Giannozzi
• [Pw_forum] energy for H atom   Paolo Giannozzi
• [Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point   Paolo Giannozzi
• [Pw_forum] plan_avg.x for wavefunction squared calculation   Paolo Giannozzi
• [Pw_forum] charge density difference   Paolo Giannozzi
• [Pw_forum] Restart phonon calculation from failed recovery file?   Paolo Giannozzi
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Paolo Giannozzi
• [Pw_forum] Non-spin polarized starting_ns_eigenvalue   Paolo Giannozzi
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Paolo Giannozzi
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Paolo Giannozzi
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Paolo Giannozzi
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Paolo Giannozzi
• [Pw_forum] Error in routine bands (1): gamma_only case not implemented   Paolo Giannozzi
• [Pw_forum] bandgap calculation of insulators with direct gap   Paolo Giannozzi
• [Pw_forum] error in find_mode_sym.f90   Paolo Giannozzi
• [Pw_forum] error in pw installation on cluster   Paolo Giannozzi
• [Pw_forum] negative frequency in high q-mesh   Paolo Giannozzi
• [Pw_forum] DOS problem with MoS2 bulk   Paolo Giannozzi
• [Pw_forum] Fermi Energy   Paolo Giannozzi
• [Pw_forum] gamma_only case not implemented error in bands.x   Paolo Giannozzi
• [Pw_forum] GPU-QE   Ivan Girotto
• [Pw_forum] HSE calculations   Seyed Javad Hashemifar
• [Pw_forum] HSE calculations   Seyed Javad Hashemifar
• [Pw_forum] (no subject)   Seyed Javad Hashemifar
• [Pw_forum] question   Seyed Javad Hashemifar
• [Pw_forum] population analysis   Seyed Javad Hashemifar
• [Pw_forum] symmetry breaking in QE and VASP   Burak Himmetoglu
• [Pw_forum] about PbSe (rel-pz-nc.UPF) Pseudopotential from PSlibrary   Nicki Frank Hinsche
• [Pw_forum] CECAM Yambo School April 2013 on Electronic and Optical Excitations - Announcement   Conor Hogan
• [Pw_forum] (no subject)   HuDa
• [Pw_forum] cpmd cannot reach the electronic ground state   DONG Juncai
• [Pw_forum] cpmd cannot reach the electronic ground state   DONG Juncai
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   Ali KACHMAR
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] cpmd2upf.x for Norm Conserving pseudopotentials   Ali KACHMAR
• [Pw_forum] gamma_only case not implemented error in bands.x   Ali KACHMAR
• [Pw_forum] Phonon eigenvector normalization   Jiseok Kim
• [Pw_forum] Pseudo directory error   Axel Kohlmeyer
• [Pw_forum] compiling with ifort   Axel Kohlmeyer
• [Pw_forum] Could anyone share a stable pseudopotential of lithium?   Axel Kohlmeyer
• [Pw_forum] QW nanostructures   Axel Kohlmeyer
• [Pw_forum] troubleshooting cdiaghg-have checked faq   Sonu Kumar
• [Pw_forum] Can QE outputs velocities in MD implemented by scf ?   Tian Lan
• [Pw_forum] changing total energy due to changing ibrav   Duy Le
• [Pw_forum] Relax Calculation in ZnO   Duy Le
• [Pw_forum] davcio : error# 10   Duy Le
• [Pw_forum] plot_num in pp.x   Ruibin Liu
• [Pw_forum] what code actually loads xplor files? The edmplugin does not seem to execute and I can't find a py file.   Mike Marchywka
• [Pw_forum] what code actually loads xplor files? The edmplugin does not seem to execute and I can't find a py file.   Mike Marchywka
• [Pw_forum] setting grid size and memory management for pw scf   Mike Marchywka
• [Pw_forum] setting grid size and memory management for pw scf   Mike Marchywka
• [Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point   Ijäs Mari
• [Pw_forum] Symmetry of eigenstates in cluster geometry/single k-point   Ijäs Mari
• [Pw_forum] Bls: Relax Calculation for ZnO   Giuseppe Mattioli
• [Pw_forum] Hybrid functionals for GIPAW calculations   Giuseppe Mattioli
• [Pw_forum] Hybrid functionals for GIPAW calculations   Giuseppe Mattioli
• [Pw_forum] Fail to predict semiconductor   Giuseppe Mattioli
• [Pw_forum] Fail to predict semiconductor   Giuseppe Mattioli
• [Pw_forum] Fail to predict semiconductor   Giuseppe Mattioli
• [Pw_forum] DOS problem with MoS2 bulk   Juliana Mendes
• [Pw_forum] Potential problem with Li.pbe-n-van.UPF PsP   Johannes Moeller
• [Pw_forum] Could anyone share a stable pseudopotential of lithium?   Johannes Moeller
• [Pw_forum] d3.x with LSDA   Sergey Nikolaev
• [Pw_forum] (no subject)   Banafshe Noori
• [Pw_forum] question   Banafshe Noori
• [Pw_forum] Iron & Starting Magnetization   Ben Palmer
• [Pw_forum] Iron & Starting Magnetization   Ben Palmer
• [Pw_forum] svn espresso - segmentation fault in file set_irr.f90   Bramha Pandey
• [Pw_forum] (no subject)   Bramha Pandey
• [Pw_forum] error in find_mode_sym.f90   Bramha Pandey
• [Pw_forum] error in find_mode_sym.f90   Bramha Pandey
• [Pw_forum] error in find_mode_sym.f90   Bramha Pandey
• [Pw_forum] error in find_mode_sym.f90   Bramha Pandey
• [Pw_forum] error in find_mode_sym.f90   Bramha Pandey
• [Pw_forum] from electrons : error # 1   Mansoureh Pashangpour
• [Pw_forum] setting grid size and memory management for pw scf   Lorenzo Paulatto
• [Pw_forum] Relax Calculation for ZnO   Lorenzo Paulatto
• [Pw_forum] changing total energy due to changing ibrav   Lorenzo Paulatto
• [Pw_forum] converting UPF 2.0.1 into old versions   Lorenzo Paulatto
• [Pw_forum] negative frequency in high q-mesh   Lorenzo Paulatto
• [Pw_forum] ph.x: Wrong classes for C_3v   Giovanni Pizzi
• [Pw_forum] error in find_mode_sym.f90   Giovanni Pizzi
• [Pw_forum] Ni pseudopotential   Arles V. Gil Rebaza
• [Pw_forum] Error in phonon calculations   Deepashri Saraf
• [Pw_forum] Error while trying to calculate phonons on a grid   Gabriele Sclauzero
• [Pw_forum] NVIDIA GPU Test Drive, Kepler K20 accelerator available   Filippo Spiga
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Filippo Spiga
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Filippo Spiga
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Filippo Spiga
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Filippo Spiga
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Filippo Spiga
• [Pw_forum] GPU-QE   Filippo Spiga
• [Pw_forum] ph.x: Wrong classes for C_3v   David Strubbe
• [Pw_forum] ph.x: Wrong classes for C_3v   David Strubbe
• [Pw_forum] regression in phonon with SOC between v5.0.1 and v5.0.2   Alaska Subedi
• [Pw_forum] qe does not read input file   Surender
• [Pw_forum] kpoints.x querry   Nandan Tandon
• [Pw_forum] kpoints.x querry   Nandan Tandon
• [Pw_forum] kpoints.x querry   Nandan Tandon
• [Pw_forum] bandgap calculation of insulators with direct gap   Amin Torabi
• [Pw_forum] HSE calculations   Caloma Trumica
• [Pw_forum] HSE calculations   Caloma Trumica
• [Pw_forum] Problems computing Cholesky   Roberto G. A. Veiga
• [Pw_forum] core-relax in hyperfine calculation (GIPAW)   Jarkko Vähäkangas
• [Pw_forum] Hybrid functionals for GIPAW calculations   Jarkko Vähäkangas
• [Pw_forum] Hybrid functionals for GIPAW calculations   Jarkko Vähäkangas
• [Pw_forum] g-tensor with ultrasoft pseudopotential   Jarkko Vähäkangas
• [Pw_forum] g-tensor with ultrasoft pseudopotential   Jarkko Vähäkangas
• [Pw_forum] c_bands: eigenvalues not converged (GIPAW)   Jarkko Vähäkangas
• [Pw_forum] c_bands: eigenvalues not converged (GIPAW)   Jarkko Vähäkangas
• [Pw_forum] negative frequency in high q-mesh   Suza W
• [Pw_forum] negative frequency in high q-mesh   Suza W
• [Pw_forum] el-ph interaction matrix element   Yuanxi Wang
• [Pw_forum] DOS problem with MoS2 bulk   Darshana Wickramaratne
• [Pw_forum] gamma_only case not implemented error in bands.x   Darshana Wickramaratne
• [Pw_forum] gamma_only case not implemented error in bands.x   Darshana Wickramaratne
• [Pw_forum] (no subject)   Izaak Williamson
• [Pw_forum] Pw_forum Digest, Vol 67, Issue 36   Daniel Wolverson
• [Pw_forum] Maybe a mistake in the document for the cp.x with wannier function   Yi Yao
• [Pw_forum] Restart phonon calculation from failed recovery file?   Jia Zhang
• [Pw_forum] wrong q-point in q2r.x after vc-relax   Jingjie Zhang
• [Pw_forum] negative frequency in high q-mesh   Wei-Bing Zhang
• [Pw_forum] negative frequency in high q-mesh   Wei-Bing Zhang
• [Pw_forum] negative frequency in high q-mesh   Wei-Bing Zhang
• [Pw_forum] negative frequency in high q-mesh   Wei-Bing Zhang
• [Pw_forum] negative frequency in high q-mesh   Wei-Bing Zhang
• [Pw_forum] population analysis   Yusuf Zuntu
• [Pw_forum] QW nanostructures   mohaddeseh abbasnejad
• [Pw_forum] Fermi Energy   mohaddeseh abbasnejad
• [Pw_forum] Band gap   ramzi alaya
• [Pw_forum] Band gap   ramzi alaya
• [Pw_forum] Band gap   ramzi alaya
• [Pw_forum] what is the relevance between the Kohn-Sham Orbital isosurface and real molecular orbitals?   yavar pour azar
• [Pw_forum] Still need help with Tc calculation   dt331 at bath.ac.uk
• [Pw_forum] Restart electron-phonon calculation   dt331 at bath.ac.uk
• [Pw_forum] harmonic instability and lattice constant   karan deep
• [Pw_forum] execution problem when compiling with openmp and ifort   eitan eidelstein
• [Pw_forum] compiling with ifort   eitan eidelstein
• [Pw_forum] still execution problem when compiling with openmp and ifort + flags for mpif90   eitan eidelstein
• [Pw_forum] error in pw installation on cluster   deepika goyal
• [Pw_forum] charge transfer   Amir hosseini
• [Pw_forum] Relax Calculation for ZnO   nazari at iasbs.ac.ir
• [Pw_forum] Question regarding calculation for elastic constants, shear modulus and young modulus   bamidele ibrahim
• [Pw_forum] (no subject)   fedai inanir
• [Pw_forum] troubleshooting cdiaghg-have checked faq   mohnish pandey
• [Pw_forum] (no subject)   mohnish pandey
• [Pw_forum] Mode symmetry at Gamma   espresso quantum
• [Pw_forum] mode symmetry   espresso quantum
• [Pw_forum] Error in routine bands (1): gamma_only case not implemented   zafar rasheed
• [Pw_forum] Error in routine bands (1): gamma_only case not implemented   zafar rasheed
• [Pw_forum] Bands for Te and Se not appears in Zn2Te2Se   zafar rasheed
• [Pw_forum] plan_avg.x input file   pari shok
• [Pw_forum] plan_avg.x for wavefunction squared calculation   pari shok
• [Pw_forum] troubleshooting cdiaghg-have checked faq   vijaya subramanian
• [Pw_forum] about PbSe (rel-pz-nc.UPF) Pseudopotential from PSlibrary   zhhjin
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] 5.0.1 "cannot allocate spsi" in cegterg   Антон Литвиненко
• [Pw_forum] Help: TDDFPT plots   Ravindra Shinde रविंद्र शिंदे
• [Pw_forum] mode symmetry   昶棘汐
• [Pw_forum] 回复： Relax Calculation for ZnO   纳米
• [Pw_forum] Could anyone share a stable pseudopotential of lithium?   高淼

Last message date: Thu Jan 31 22:05:37 CET 2013
Archived on: Wed Feb 28 11:10:59 CET 2018

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