September 2009 Archives by author

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Starting: Tue Sep 1 01:24:19 CEST 2009
Ending: Wed Sep 30 22:43:39 CEST 2009
Messages: 452

• [Pw_forum] Relaxation doesn't converge   Pablo Aguado
• [Pw_forum] Relaxation doesn't converge   Pablo Aguado
• [Pw_forum] Relaxation doesn't converge   Pablo Aguado
• [Pw_forum] Relaxation doesn't converge   Pablo Aguado
• [Pw_forum] Relaxation doesn't converge   Pablo Aguado
• [Pw_forum] Relaxation doesn't converge   Pablo Aguado
• [Pw_forum] About missing q-points in q2r.in   Mozahar Ali
• [Pw_forum] tetrahedron method   Álvaro Alves
• [Pw_forum] Res: tetrahedron method   Álvaro Alves
• [Pw_forum] vdw   Dal Corso Andrea
• [Pw_forum] About example 22   Dal Corso Andrea
• [Pw_forum] Symmetry of the band states   Dr Silvia Bakalova
• [Pw_forum] Quantum ESPRESSO reference paper   Stefano Baroni
• [Pw_forum] Temperature of Raman spectra   Stefano Baroni
• [Pw_forum] Temperature of Raman spectra (Stefano Baroni)   Stefano Baroni
• [Pw_forum] Calculation of projected density of states   Stefano Baroni
• [Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential   Stefano Baroni
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 26   Stefano Baroni
• [Pw_forum] choosing degauss value   Stefano Baroni
• [Pw_forum] All electron calculations for Cr and Ti   Stefano Baroni
• [Pw_forum] using ev.x   Stefano Baroni
• [Pw_forum] using ev.x   Stefano Baroni
• [Pw_forum] using ev.x   Stefano Baroni
• [Pw_forum] Phonon with Norm - Conserving pseudopotential   Stefano Baroni
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 47   Stefano Baroni
• [Pw_forum] K Points and Band structures   Stefano Baroni
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 47   Stefano Baroni
• [Pw_forum] workfunction and efield   Stefano Baroni
• [Pw_forum] workfunction and efield   Stefano Baroni
• [Pw_forum] thin film construction   Stefano Baroni
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   john Bob
• [Pw_forum] Fw: defect formation energy   Sanda Botis
• [Pw_forum] Temporary directory supposedly non existent or not writable   Sylvian Cadars
• [Pw_forum] << Surface calculations setup >>   I. Camps
• [Pw_forum] << Importing atomic coordinates in PWgui >>   I. Camps
• [Pw_forum] << Importing atomic coordinates in PWgui >>   I. Camps
• [Pw_forum] Titanium atomic positions   Giovanni Cantele
• [Pw_forum] Titanium atomic positions   Giovanni Cantele
• [Pw_forum] The low usage of CUPs   Giovanni Cantele
• [Pw_forum] how to improve the calculation speed ?   Giovanni Cantele
• [Pw_forum] Running on cluster often turn up   Giovanni Cantele
• [Pw_forum] Can I calculate the NMR shift for metallic system??   Davide Ceresoli
• [Pw_forum] About NMR calculations for metallic system.   Davide Ceresoli
• [Pw_forum] Hyperfine interaction in Li-Mn compounds?   Davide Ceresoli
• [Pw_forum] About NMR calculations for metallic system.   Young Cheol Choi
• [Pw_forum] resp_mat.f90   Matteo Cococcioni
• [Pw_forum] Fortran runtime error   Ihsan Erikat
• [Pw_forum] Fortran runtime error: ALLOCATE:   Ihsan Erikat
• [Pw_forum] Fortran runtime error: ALLOCATE:   Ihsan Erikat
• [Pw_forum] fortran error   Ihsan Erikat
• [Pw_forum] references for philosophy of parallel execution   Andrea Ferretti
• [Pw_forum] bug in mm_dispersion.f90   Javier Fuhr
• [Pw_forum] bug in mm_dispersion.f90   Javier Fuhr
• [Pw_forum] bug in mm_dispersion.f90   Javier Fuhr
• [Pw_forum] input file for isolated atom   Prasenjit Ghosh
• [Pw_forum] problem with charge density with xcrysden   Prasenjit Ghosh
• [Pw_forum] input file for isolated atom   Prasenjit Ghosh
• [Pw_forum] write occupancy   Prasenjit Ghosh
• [Pw_forum] Relaxation doesn't converge   Paolo Giannozzi
• [Pw_forum] Relaxation doesn't converge   Paolo Giannozzi
• [Pw_forum] matdyn file output   Paolo Giannozzi
• [Pw_forum] theory on Raman cross sections   Paolo Giannozzi
• [Pw_forum] Temporary directory supposedly non existent or not writable   Paolo Giannozzi
• [Pw_forum] V - cohesive energy   Paolo Giannozzi
• [Pw_forum] Calculating Projected density of states in Quantum espresso   Paolo Giannozzi
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 5   Paolo Giannozzi
• [Pw_forum] Relaxation doesn't converge   Paolo Giannozzi
• [Pw_forum] Relaxation doesn't converge   Paolo Giannozzi
• [Pw_forum] << Surface calculations setup >>   Paolo Giannozzi
• [Pw_forum] Correlated wave-function in real space   Paolo Giannozzi
• [Pw_forum] Titanium atomic positions   Paolo Giannozzi
• [Pw_forum] Relaxation doesn't converge   Paolo Giannozzi
• [Pw_forum] parallel matrix problem   Paolo Giannozzi
• [Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential   Paolo Giannozzi
• [Pw_forum] error loading shared libraries on parallel execution   Paolo Giannozzi
• [Pw_forum] pw.x running but nothing happens   Paolo Giannozzi
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 26   Paolo Giannozzi
• [Pw_forum] using ev.x   Paolo Giannozzi
• [Pw_forum] using ev.x   Paolo Giannozzi
• [Pw_forum] performance of occupation='fixed' and ='smearing'   Paolo Giannozzi
• [Pw_forum] performance of occupation='fixed' and ='smearing'   Paolo Giannozzi
• [Pw_forum] input file for isolated atom   Paolo Giannozzi
• [Pw_forum] Problem in spin polarisation   Paolo Giannozzi
• [Pw_forum] Res: tetrahedron method   Paolo Giannozzi
• [Pw_forum] Fortran runtime error   Paolo Giannozzi
• [Pw_forum] convert ABINIT pseudopotential to UPF format   Paolo Giannozzi
• [Pw_forum] occupations from input   Paolo Giannozzi
• [Pw_forum] Density functional for Van der Walls interactions   Paolo Giannozzi
• [Pw_forum] Geometry optimization does not converge   Paolo Giannozzi
• [Pw_forum] problem in phonon in prallel   Paolo Giannozzi
• [Pw_forum] about OMP_NUM_THREADS   Paolo Giannozzi
• [Pw_forum] forrtl: severe (174): SIGSEGV, segmentation fault occurred   Paolo Giannozzi
• [Pw_forum] epsilon.x   Paolo Giannozzi
• [Pw_forum] About example 22   Paolo Giannozzi
• [Pw_forum] error in scf calculation   Paolo Giannozzi
• [Pw_forum] vc_relax problem   Paolo Giannozzi
• [Pw_forum] bug in mm_dispersion.f90   Paolo Giannozzi
• [Pw_forum] bug in mm_dispersion.f90   Paolo Giannozzi
• [Pw_forum] Calculation of projected density of states   Stefano de Gironcoli
• [Pw_forum] Relaxation doesn't converge   Stefano de Gironcoli
• [Pw_forum] problem in DOS caluclattion   Stefano de Gironcoli
• [Pw_forum] references for philosophy of parallel execution   Stefano de Gironcoli
• [Pw_forum] using ev.x   Stefano de Gironcoli
• [Pw_forum] using ev.x   Stefano de Gironcoli
• [Pw_forum] problem with charge density with xcrysden   Stefano de Gironcoli
• [Pw_forum] K Points and Band structures   Stefano de Gironcoli
• [Pw_forum] Problem in spin polarisation   Stefano de Gironcoli
• [Pw_forum] Problem in spin polarisation   Stefano de Gironcoli
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 47   Stefano de Gironcoli
• [Pw_forum] Are Lowdin charge populations reliable ?   Stefano de Gironcoli
• [Pw_forum] error   Stefano de Gironcoli
• [Pw_forum] Fw: isolated atom   Stefano de Gironcoli
• [Pw_forum] tot_magnetization value   Stefano de Gironcoli
• [Pw_forum] bug in mm_dispersion.f90   Stefano de Gironcoli
• [Pw_forum] Generalized "Linhard-Like" Dielectric Function   Paul M. Grant
• [Pw_forum] Kirzhnits, Maximov, Khomskii   Paul M. Grant
• [Pw_forum] V - cohesive energy   Rafael Julian Gonzalez Hernandez
• [Pw_forum] Arbitrary k-points   Eyvaz Isaev
• [Pw_forum] Geometry optimization does not converge   Gunther Jegert
• [Pw_forum] Geometry optimization does not converge   Gunther Jegert
• [Pw_forum] convergence test for chromium   Ary Junior
• [Pw_forum] using ev.x   Tone Kokalj
• [Pw_forum] << Importing atomic coordinates in PWgui >>   Tone Kokalj
• [Pw_forum] equilibrium lattice constant determination   Emine Kucukbenli
• [Pw_forum] epsilon.x   Emine Kucukbenli
• [Pw_forum] about OMP_NUM_THREADS   Jason Larkin
• [Pw_forum] Temporary directory supposedly non existent or not writable   Duy Le
• [Pw_forum] << Surface calculations setup >>   Duy Le
• [Pw_forum] Calculation of projected density of states   Duy Le
• [Pw_forum] occupancy number   Duy Le
• [Pw_forum] Help in using xcrysden for making structures   Duy Le
• [Pw_forum] Lowdin charge problem   Duy Le
• [Pw_forum] error loading shared libraries on parallel execution   Duy Le
• [Pw_forum] Phonon with Norm - Conserving pseudopotential   Duy Le
• [Pw_forum] Problem in spin polarisation   Duy Le
• [Pw_forum] The low usage of CUPs   Duy Le
• [Pw_forum] resp_mat.f90   Duy Le
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 47   Duy Le
• [Pw_forum] thin film construction   Duy Le
• [Pw_forum] Fw: defect formation energy   Duy Le
• [Pw_forum] Acceptable error in cohesive energy   Duy Le
• [Pw_forum] slab/cluster calculation for silicate   Duy Le
• [Pw_forum] Fw: isolated atom   Duy Le
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 82   Duy Le
• [Pw_forum] epsilon.x   Duy Le
• [Pw_forum] convergence test for chromium   Duy Le
• [Pw_forum] tetrahedron method   Clark Lee
• [Pw_forum] Dynamical Matrix at the equivalent q-points in phonon dispersion calculations   Zhong-Li Liu
• [Pw_forum] Dynamical Matrix at the equivalent q-points in phonon dispersion calculations   Zhong-Li Liu
• [Pw_forum] Hyperfine interaction in Li-Mn compounds?   Gregor Mali
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 5   Nicola Marzari
• [Pw_forum] references for philosophy of parallel execution   Nicola Marzari
• [Pw_forum] Use of wannier90.x for the calculation of Born Effective Charge   Nicola Marzari
• [Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential   Nicola Marzari
• [Pw_forum] isolated atom   Nicola Marzari
• [Pw_forum] Six-Core AMD Opteron™ Processor V.S. Intel XEON 5500 series   Nicola Marzari
• [Pw_forum] Arbitrary k-points   Samir Ranjan Meher
• [Pw_forum] About example 22   Carlo Nervi
• [Pw_forum] cohesive energy   William Parker
• [Pw_forum] pseudo potential   Mansoureh Pashangpour
• [Pw_forum] pseudo potential   Mansoureh Pashangpour
• [Pw_forum] About NMR calculations for metallic system.   Serguei Patchkovskii
• [Pw_forum] occupancy number   Padmaja Patnaik
• [Pw_forum] occupancy number   Padmaja Patnaik
• [Pw_forum] Re : Re:Pseudopotential for Li   Lorenzo Paulatto
• [Pw_forum] Re : Re:Pseudopotential for Li   Lorenzo Paulatto
• [Pw_forum] Xcrysden crashes!   Lorenzo Paulatto
• [Pw_forum] Relaxation doesn't converge   Lorenzo Paulatto
• [Pw_forum] Relaxation doesn't converge   Lorenzo Paulatto
• [Pw_forum] problem in DOS caluclattion   Lorenzo Paulatto
• [Pw_forum] How to figure out machine accuracy   Lorenzo Paulatto
• [Pw_forum] pw.x running but nothing happens   Lorenzo Paulatto
• [Pw_forum] pw.x running but nothing happens   Lorenzo Paulatto
• [Pw_forum] Band structure calculation   Lorenzo Paulatto
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 32   Lorenzo Paulatto
• [Pw_forum] performance of occupation='fixed' and ='smearing'   Lorenzo Paulatto
• [Pw_forum] Spin polarisation for odd number of electrons   Lorenzo Paulatto
• [Pw_forum] nelup and neldw in Qespresso   Lorenzo Paulatto
• [Pw_forum] K Points and Band structures   Lorenzo Paulatto
• [Pw_forum] The low usage of CUPs   Lorenzo Paulatto
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 47   Lorenzo Paulatto
• [Pw_forum] occupations from input   Lorenzo Paulatto
• [Pw_forum] Fortran runtime error   Lorenzo Paulatto
• [Pw_forum] Res: tetrahedron method   Lorenzo Paulatto
• [Pw_forum] calculation of 'local' moments in a scf calculation   Lorenzo Paulatto
• [Pw_forum] convert pseudopotential from Castep format to Pwscf format   Lorenzo Paulatto
• [Pw_forum] occupations from input   Lorenzo Paulatto
• [Pw_forum] problem with projwfc.x   Lorenzo Paulatto
• [Pw_forum] problem with projwfc.x   Lorenzo Paulatto
• [Pw_forum] problem with projwfc.x   Lorenzo Paulatto
• [Pw_forum] Energy convergence in a scf calculation   Lorenzo Paulatto
• [Pw_forum] Energy convergence in a scf calculation   Lorenzo Paulatto
• [Pw_forum] occupations from input   Lorenzo Paulatto
• [Pw_forum] compile QE   Lorenzo Paulatto
• [Pw_forum] << Importing atomic coordinates in PWgui >>   Lorenzo Paulatto
• [Pw_forum] Is the constrain card avaible?   Lorenzo Paulatto
• [Pw_forum] Density functional for Van der Walls interactions   Lorenzo Paulatto
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   Lorenzo Paulatto
• [Pw_forum] Geometry optimization does not converge   Lorenzo Paulatto
• [Pw_forum] how to improve the calculation speed ?   Lorenzo Paulatto
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 74   Lorenzo Paulatto
• [Pw_forum] Fw: isolated atom   Lorenzo Paulatto
• [Pw_forum] from electrons : error # 1 charge is wrong   Lorenzo Paulatto
• [Pw_forum] why SCF calculation for isolated atom is tricky   Lorenzo Paulatto
• [Pw_forum] from electrons : error # 1 charge is wrong   Lorenzo Paulatto
• [Pw_forum] about OMP_NUM_THREADS   Lorenzo Paulatto
• [Pw_forum] about OMP_NUM_THREADS   Lorenzo Paulatto
• [Pw_forum] tot _magnetization value   Lorenzo Paulatto
• [Pw_forum] error in scf calculation   Lorenzo Paulatto
• [Pw_forum] convergence test for chromium   Lorenzo Paulatto
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   Haowei Peng
• [Pw_forum] How can I search the mail list archive?   Haowei Peng
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   Haowei Peng
• [Pw_forum] How can I search the mail list archive?   Haowei Peng
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   Haowei Peng
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   Haowei Peng
• [Pw_forum] Running on cluster often turn up   Q.J.Wang
• [Pw_forum] about OMP_NUM_THREADS   Q.J.Wang
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 82   Q.J.Wang
• [Pw_forum] forrtl: severe (174): SIGSEGV, segmentation fault occurred   Q.J.Wang
• [Pw_forum] forrtl: severe (174): SIGSEGV, segmentation fault occurred (James J Ramsey)   Q.J.Wang
• [Pw_forum] error loading shared libraries on parallel execution   Bipul Rakshit
• [Pw_forum] pw.x running but nothing happens   Bipul Rakshit
• [Pw_forum] About missing q-points in q2r.in   Bipul Rakshit
• [Pw_forum] compile QE   James J Ramsey
• [Pw_forum] forrtl: severe (174): SIGSEGV, segmentation fault occurred   James J Ramsey
• [Pw_forum] vc_relax problem   Marcello Rosini
• [Pw_forum] Re : Re:Pseudopotential for Li   Bertrand SITAMTZE
• [Pw_forum] Re : Re:Pseudopotential for Li   Bertrand SITAMTZE
• [Pw_forum] Re : Re:Pseudopotential for Li   Bertrand SITAMTZE
• [Pw_forum] Xcrysden crashes!   Bertrand SITAMTZE
• [Pw_forum] Titanium atomic positions   Bertrand SITAMTZE
• [Pw_forum] Titanium atomic positions   Bertrand SITAMTZE
• [Pw_forum] Titanium atomic positions   Bertrand SITAMTZE
• [Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential   Bertrand SITAMTZE
• [Pw_forum] O.pw91-van_ak.UPF oxygen pseudopotential   Bertrand SITAMTZE
• [Pw_forum] What is the difference between total and absolute magnetization?   Gabriele Sclauzero
• [Pw_forum] Xcrysden crashes!   Gabriele Sclauzero
• [Pw_forum] occupancy number   Gabriele Sclauzero
• [Pw_forum] Calculation of projected density of states   Gabriele Sclauzero
• [Pw_forum] << Surface calculations setup >>   Gabriele Sclauzero
• [Pw_forum] Titanium atomic positions   Gabriele Sclauzero
• [Pw_forum] problem in DOS caluclattion   Gabriele Sclauzero
• [Pw_forum] Calculation of projected denstiy of states   Gabriele Sclauzero
• [Pw_forum] pseudo potential   Gabriele Sclauzero
• [Pw_forum] Help in using xcrysden for making structures   Gabriele Sclauzero
• [Pw_forum] Arbitrary k-points   Gabriele Sclauzero
• [Pw_forum] using ev.x   Gabriele Sclauzero
• [Pw_forum] performance of occupation='fixed' and ='smearing'   Gabriele Sclauzero
• [Pw_forum] Spin polarisation for odd number of electrons   Gabriele Sclauzero
• [Pw_forum] problem with charge density with xcrysden   Gabriele Sclauzero
• [Pw_forum] problem with charge density with xcrysden   Gabriele Sclauzero
• [Pw_forum] input file for isolated atom   Gabriele Sclauzero
• [Pw_forum] [Fwd: Re: problem with charge density with xcrysden]   Gabriele Sclauzero
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   Gabriele Sclauzero
• [Pw_forum] Fw: defect formation energy   Gabriele Sclauzero
• [Pw_forum] Fw: isolated atom   Gabriele Sclauzero
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 76   Gabriele Sclauzero
• [Pw_forum] from electrons : error # 1 charge is wrong   Gabriele Sclauzero
• [Pw_forum] Fw: isolated atom   Gabriele Sclauzero
• [Pw_forum] about OMP_NUM_THREADS   Gabriele Sclauzero
• [Pw_forum] tefield and LSDA II   Gabriele Sclauzero
• [Pw_forum] tefield and LSDA II   Gabriele Sclauzero
• [Pw_forum] spin orbital structure in crystal   Gabriele Sclauzero
• [Pw_forum] bug in mm_dispersion.f90   Gabriele Sclauzero
• [Pw_forum] vdw   Olga Sedelnikova
• [Pw_forum] parallel matrix problem   Marc Segovia
• [Pw_forum] Band structure calculation   Dimpy Sharma
• [Pw_forum] Energy convergence in a scf calculation   Dimpy Sharma
• [Pw_forum] Calculating Projected density of states in Quantum espresso   Shaptrishi Sharma
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 5   Shaptrishi Sharma
• [Pw_forum] Calculation of projected density of states   Shaptrishi Sharma
• [Pw_forum] Calculation of projected denstiy of states   Shaptrishi Sharma
• [Pw_forum] Spin polarisation for odd number of electrons   Shaptrishi Sharma
• [Pw_forum] nelup and neldw in Qespresso   Shaptrishi Sharma
• [Pw_forum] K Points and Band structures   Shaptrishi Sharma
• [Pw_forum] Problem in spin polarisation   Shaptrishi Sharma
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 47   Shaptrishi Sharma
• [Pw_forum] Help in using xcrysden for making structures   Neel Singh
• [Pw_forum] problem with projwfc.x   Neel Singh
• [Pw_forum] from electrons : error # 1 charge is wrong   Neel Singh
• [Pw_forum] problem with projwfc.x   Nicholas E. Singh-Miller
• [Pw_forum] How to control number of slabs in pwcond calculation?   Alexandre Smogunov
• [Pw_forum] How to figure out machine accuracy   Manoj Srivastava
• [Pw_forum] How to figure out machine accuracy   Manoj Srivastava
• [Pw_forum] How to control number of slabs in pwcond calculation？   Manoj Srivastava
• [Pw_forum] relaxating only z coordinate?   Manoj Srivastava
• [Pw_forum] relaxating only z coordinate?   Manoj Srivastava
• [Pw_forum] relaxating only z coordinate   Manoj Srivastava
• [Pw_forum] GWW-band (P. Umari)   Geoffrey Stenuit
• [Pw_forum] How can I search the mail list archive?   Michael Sullivan
• [Pw_forum] Density functional for Van der Walls interactions   Devis Di Tommaso
• [Pw_forum] Density functional for Van der Walls interactions   Devis Di Tommaso
• [Pw_forum] Titanium atomic positions   Hande Ustunel
• [Pw_forum] Is the constrain card avaible?   Lu Yunhao
• [Pw_forum] Is the constrain card avaible?   Lu Yunhao
• [Pw_forum] Is the constrain card avaible?   Lu Yunhao
• [Pw_forum] Relaxation doesn't converge   Huiqun Zhou
• [Pw_forum] calculating cohesive energy   udayagiri sai babu
• [Pw_forum] Titanium atomic positions   udayagiri sai babu
• [Pw_forum] Titanium atomic positions   udayagiri sai babu
• [Pw_forum] choosing degauss value   udayagiri sai babu
• [Pw_forum] how to pick degauss   udayagiri sai babu
• [Pw_forum] All electron calculations for Cr and Ti   udayagiri sai babu
• [Pw_forum] All electron calculations for Cr and Ti   udayagiri sai babu
• [Pw_forum] using ev.x   udayagiri sai babu
• [Pw_forum] using ev.x   udayagiri sai babu
• [Pw_forum] input file for isolated atom   udayagiri sai babu
• [Pw_forum] input file for isolated atom   udayagiri sai babu
• [Pw_forum] input file for isolated atom   udayagiri sai babu
• [Pw_forum] occupations from input   udayagiri sai babu
• [Pw_forum] occupations from input   udayagiri sai babu
• [Pw_forum] occupations from input   udayagiri sai babu
• [Pw_forum] Acceptable error in cohesive energy   udayagiri sai babu
• [Pw_forum] why SCF calculation for isolated atom is tricky   udayagiri sai babu
• [Pw_forum] convergence test for chromium   udayagiri sai babu
• [Pw_forum] convergence test for chromium   udayagiri sai babu
• [Pw_forum] tefield and LSDA   hanghui chen
• [Pw_forum] tefield and LSDA II   hanghui chen
• [Pw_forum] Fw: defect formation energy   marsamos at democritos.it
• [Pw_forum] Fw: defect formation energy   marsamos at democritos.it
• [Pw_forum] epsilon.x   marsamos at democritos.it
• [Pw_forum] GWW-band (P. Umari)   umari at democritos.it
• [Pw_forum] Lowdin charge problem   loc duong ding
• [Pw_forum] references for philosophy of parallel execution   sreekar guddeti
• [Pw_forum] error loading shared libraries on parallel execution   sreekar guddeti
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 23   sreekar guddeti
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 24   sreekar guddeti
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 25   sreekar guddeti
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 26   sreekar guddeti
• [Pw_forum] sorry for posting message in wrong format   sreekar guddeti
• [Pw_forum] calculation of 'local' moments in a scf calculation   sreekar guddeti
• [Pw_forum] occupations from input   sreekar guddeti
• [Pw_forum] occupations from input   sreekar guddeti
• [Pw_forum] occupations from input   sreekar guddeti
• [Pw_forum] Acceptable error in cohesive energy   sreekar guddeti
• [Pw_forum] from electrons : error # 1 charge is wrong   sreekar guddeti
• [Pw_forum] equilibrium lattice constant determination   sreekar guddeti
• [Pw_forum] problem in DOS caluclattion   lan haiping
• [Pw_forum] relaxating only z coordinate?   lan haiping
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 82   lan haiping
• [Pw_forum] A question from He Lin   huilinhe
• [Pw_forum] calculating cohesive energy   elbuesta at icqmail.com
• [Pw_forum] tot_magnetization value   kajal jindal
• [Pw_forum] tot _magnetization value   kajal jindal
• [Pw_forum] how to pick degauss   shobhana at jncasr.ac.in
• [Pw_forum] GWW-band   ali kazempour
• [Pw_forum] Fw: defect formation energy   ali kazempour
• [Pw_forum] write occupancy   ali kazempour
• [Pw_forum] isolated atom   ali kazempour
• [Pw_forum] Fw: isolated atom   ali kazempour
• [Pw_forum] Fw: isolated atom   ali kazempour
• [Pw_forum] Fw: isolated atom   ali kazempour
• [Pw_forum] symmetry of defect state   ali kazempour
• [Pw_forum] defect symmetry   ali kazempour
• [Pw_forum] Calculation of projected denstiy of states   e kb
• [Pw_forum] vdw   e kb
• [Pw_forum] using ev.x   e kb
• [Pw_forum] Are Lowdin charge populations reliable ?   siva rama krishna
• [Pw_forum] to Neel singh   ramesh kumar
• [Pw_forum] Six-Core AMD Opteron™ Processor V.S. Intel XEON 5500 series   vega lew
• [Pw_forum] Lowdin charge problem   lfhuang
• [Pw_forum] slab/cluster calculation for silicate   isaac motochi
• [Pw_forum] slab/cluster calculation for silicate   isaac motochi
• [Pw_forum] spin orbital structure in crystal   yumin qian
• [Pw_forum] spin orbital structure in crystal   yumin qian
• [Pw_forum] Phonon with Norm - Conserving pseudopotential   meghdad saeedian
• [Pw_forum] Phonon with Norm - Conserving pseudopotential   meghdad saeedian
• [Pw_forum] convert pseudopotential from Castep format to Pwscf format   meghdad saeedian
• [Pw_forum] convert ABINIT pseudopotential to UPF format   meghdad saeedian
• [Pw_forum] calculating cohesive energy   ambavale sagar
• [Pw_forum] Calculating Projected density of states in Quantum espresso   ambavale sagar
• [Pw_forum] relaxating only z coordinate   ambavale sagar
• [Pw_forum] problem in DOS caluclattion   dev sharma
• [Pw_forum] problem in DOS caluclattion   dev sharma
• [Pw_forum] Titanium atomic positions   dev sharma
• [Pw_forum] problem with monoclinic cell with ibrav=0   dev sharma
• [Pw_forum] problem with charge density with xcrysden   dev sharma
• [Pw_forum] problem with charge density with xcrysden   dev sharma
• [Pw_forum] problem with charge density with xcrysden   dev sharma
• [Pw_forum] K Points and Band structures   dev sharma
• [Pw_forum] K Points and Band structures   dev sharma
• [Pw_forum] problem with projwfc.x   dev sharma
• [Pw_forum] problem with projwfc.x   dev sharma
• [Pw_forum] thin film construction   dev sharma
• [Pw_forum] thin film construction   dev sharma
• [Pw_forum] How can I search the mail list archive?   dev sharma
• [Pw_forum] thin film construction   dev sharma
• [Pw_forum] MO DIAGRAM & DOS ANALYSIS   dev sharma
• [Pw_forum] from electrons : error # 1 charge is wrong   dev sharma
• [Pw_forum] from electrons : error # 1 charge is wrong   dev sharma
• [Pw_forum] problem in phonon in prallel   dev sharma
• [Pw_forum] problem in phonon in prallel   dev sharma
• [Pw_forum] epsilon.x   dev sharma
• [Pw_forum] epsilon.x   dev sharma
• [Pw_forum] epsilon.x   dev sharma
• [Pw_forum] epsilon.x   dev sharma
• [Pw_forum] electro-optic properties   dev sharma
• [Pw_forum] Re : electro-optic properties   dev sharma
• [Pw_forum] performance of occupation='fixed' and ='smearing'   shypirate
• [Pw_forum] performance of occupation='fixed' and   shypirate
• [Pw_forum] performance of occupation='fixed' and ='smearing'   shypirate
• [Pw_forum] performance of occupation='fixed' and ='smearing'   shypirate
• [Pw_forum] problem with charge density with xcrysden   shypirate
• [Pw_forum] compile QE   shoutian sun
• [Pw_forum] error   shoutian sun
• [Pw_forum] GWW-band   iori at theory.polytechnique.fr
• [Pw_forum] pw.x running but nothing happens   wangqj1
• [Pw_forum] pw.x running but nothing happens   wangqj1
• [Pw_forum] pw.x running but nothing happens   wangqj1
• [Pw_forum] pw.x running but nothing happens   wangqj1
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 32   wangqj1
• [Pw_forum] The low usage of CUPs   wangqj1
• [Pw_forum] how to improve the calculation speed ?   wangqj1
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 74   wangqj1
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 76   wangqj1
• [Pw_forum] Pw_forum Digest, Vol 27, Issue 78   wangqj1
• [Pw_forum] Calculation of projected density of states   xirainbow
• [Pw_forum] Relaxation doesn't converge   xirainbow
• [Pw_forum] Relaxation doesn't converge   xirainbow
• [Pw_forum] Symmetry of the band states   xirainbow
• [Pw_forum] performance of occupation='fixed' and ='smearing'   xirainbow
• [Pw_forum] How to control number of slabs in pwcond calculation？   xirainbow
• [Pw_forum] How to control number of slabs in pwcond calculation？   xirainbow
• [Pw_forum] occupations from input   xirainbow
• [Pw_forum] occupations from input   xirainbow
• [Pw_forum] thin film construction   xirainbow
• [Pw_forum] scf calculation crashed for "diagonalization (ZHEGV*) failed".   xirainbow
• [Pw_forum] thin film construction   xirainbow
• [Pw_forum] Fw: defect formation energy   xirainbow
• [Pw_forum] Dynamical Matrix at the equivalent q-points in phonon dispersion calculations   xirainbow
• [Pw_forum] About example 22   xirainbow
• [Pw_forum] tot_magnetization value   xirainbow
• [Pw_forum] error in scf calculation   yirigui321
• [Pw_forum] is there PAW PP for cabon   xu yuehua
• [Pw_forum] Temperature of Raman spectra   刘永铎
• [Pw_forum] Temperature of Raman spectra (Stefano Baroni)   刘永铎
• [Pw_forum] Projected DOS   刘永铎
• [Pw_forum] What is the difference between total and absolute magnetization?   程迎春
• [Pw_forum] Relaxation doesn't converge   程迎春
• [Pw_forum] Temperature of Raman spectra   程迎春
• [Pw_forum] Relaxation doesn't converge   程迎春
• [Pw_forum] Symmetry of the band states   程迎春
• [Pw_forum] is there PAW PP for cabon   程迎春
• [Pw_forum] Fortran runtime error   程迎春
• [Pw_forum] Fortran runtime error: ALLOCATE:   程迎春
• [Pw_forum] calculation of 'local' moments in a scf calculation   程迎春
• [Pw_forum] workfunction and efield   程迎春
• [Pw_forum] workfunction and efield   程迎春
• [Pw_forum] workfunction and efield   程迎春
• [Pw_forum] 来自陆春海的邮件   陆春海
• [Pw_forum] Can I calculate the NMR shift for metallic system??   최영철

Last message date: Wed Sep 30 22:43:39 CEST 2009
Archived on: Wed Feb 28 11:04:04 CET 2018

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