December 2009 Archives by author
Starting: Tue Dec 1 01:04:01 CET 2009
Ending: Wed Dec 30 21:23:13 CET 2009
Messages: 219
- [Pw_forum] Born effective charge
Dal Corso Andrea
- [Pw_forum] Born effective charge
Dal Corso Andrea
- [Pw_forum] DFT+U: input for resp_mat.f90
Masoud Aryanpour
- [Pw_forum] Born effective charge
Stefano Baroni
- [Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm
Stefano Baroni
- [Pw_forum] Pw_forum Digest, Vol 29, Issue 69
Stefano Baroni
- [Pw_forum] forces_bp_efield.f90
Stefano Baroni
- [Pw_forum] sorting phonon bands based on symmetry/eigenvectors
Stefano Baroni
- [Pw_forum] greetings
Stefano Baroni
- [Pw_forum] question about constrained magnetization
Cyrille Barreteau
- [Pw_forum] question about constrained magnetization
Cyrille Barreteau
- [Pw_forum] question about constrained magnetization
Cyrille Barreteau
- [Pw_forum] greetintgs
Cristian Degli Esposti Boschi
- [Pw_forum] output of g_tensor in GIPAW
Davide Ceresoli
- [Pw_forum] Fixing position of the atoms during the relaxation of the cell
Davide Ceresoli
- [Pw_forum] hyperfine calculation
Davide Ceresoli
- [Pw_forum] graphene on BN calculation
Davide Ceresoli
- [Pw_forum] graphene on BN calculation
Davide Ceresoli
- [Pw_forum] graphene on BN calculation
Davide Ceresoli
- [Pw_forum] graphene on BN calculation
Davide Ceresoli
- [Pw_forum] DFT+U: input for resp_mat.f90
Matteo Cococcioni
- [Pw_forum] nondegenerate electrons in DFT.
Jiayu Dai
- [Pw_forum] nondegenerate electrons in DFT.
Jiayu Dai
- [Pw_forum] problem in the local inversion.
Jiayu Dai
- [Pw_forum] problem in the local inversion.
Jiayu Dai
- [Pw_forum] about fermi level
Haruhiko Dekura
- [Pw_forum] total all-electron energy
E.M.
- [Pw_forum] electron-phonon and nspin=2
Andrea Floris
- [Pw_forum] how to specify initial ion velocities in pw.x
Paolo Giannozzi
- [Pw_forum] from bfgs : error #
Paolo Giannozzi
- [Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm
Paolo Giannozzi
- [Pw_forum] compilation error
Paolo Giannozzi
- [Pw_forum] simulated STM image
Paolo Giannozzi
- [Pw_forum] US or PAW pseudopotentials and Raman spectra
Paolo Giannozzi
- [Pw_forum] GIPAW and spin-density maps
Paolo Giannozzi
- [Pw_forum] how to specify initial ion velocities in pw.x
Paolo Giannozzi
- [Pw_forum] electron-phonon and nspin=2
Paolo Giannozzi
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Paolo Giannozzi
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Paolo Giannozzi
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Paolo Giannozzi
- [Pw_forum] exit status=139
Paolo Giannozzi
- [Pw_forum] exit status=139
Paolo Giannozzi
- [Pw_forum] inqure about the theory of infrared spectrum calculation
Paolo Giannozzi
- [Pw_forum] EXX compile
Paolo Giannozzi
- [Pw_forum] EXX compile
Paolo Giannozzi
- [Pw_forum] Graphene on BN : unable to reach convergence
Paolo Giannozzi
- [Pw_forum] (no subject)
Paolo Giannozzi
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Paolo Giannozzi
- [Pw_forum] problem in the local inversion.
Paolo Giannozzi
- [Pw_forum] grid shift
Paolo Giannozzi
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Paolo Giannozzi
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Paolo Giannozzi
- [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]
Stefano de Gironcoli
- [Pw_forum] confusion regarding parameter "press" and "press_conv_thr" in vc-relax calculation
Stefano de Gironcoli
- [Pw_forum] NEB convergence problem, how to clean up extrapolation files?
Liangliang HUANG
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Nicki Frank Hinsche
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Nicki Frank Hinsche
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Nicki Frank Hinsche
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Nicki Frank Hinsche
- [Pw_forum] Partial temperatures
Jiri Houska
- [Pw_forum] A question about force constants calculation of Graphene nano ribbon
Zhen Huang
- [Pw_forum] Ph.x and force constants calculation questions.
Zhen Huang
- [Pw_forum] A question about force constants calculation output
Zhen Huang
- [Pw_forum] Born effective charge
Eyvaz Isaev
- [Pw_forum] problem of q2r.in
Eyvaz Isaev
- [Pw_forum] A question about force constants calculation of Graphene nano ribbon
Eyvaz Isaev
- [Pw_forum] Ph.x and force constants calculation questions.
Eyvaz Isaev
- [Pw_forum] too few bands or 'charge is wrong
Eyvaz Isaev
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Eyvaz Isaev
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations and X-mas
Eyvaz Isaev
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Jess Kondor
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Jess Kondor
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Jess Kondor
- [Pw_forum] Graphene on BN : unable to reach convergence
Jess Kondor
- [Pw_forum] NC PP without GIPAW reconstruction part
Gregor Mali
- [Pw_forum] output of g_tensor in GIPAW
Gregor Mali
- [Pw_forum] hyperfine calculation
Gregor Mali
- [Pw_forum] GIPAW and spin-density maps
Gregor Mali
- [Pw_forum] GIPAW and spin-density maps
Gregor Mali
- [Pw_forum] Calculation of Raman tensor/intensity for material with indirect band overlap
Brad Malone
- [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]
Brad Malone
- [Pw_forum] simulated STM image
Madhura Marathe
- [Pw_forum] simulated STM image
Madhura Marathe
- [Pw_forum] sorting phonon bands based on symmetry/eigenvectors
Miguel Martínez
- [Pw_forum] nondegenerate electrons in DFT.
Nicola Marzari
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
Giuseppe Mattioli
- [Pw_forum] Preference of impurity
Padmaja Patnaik
- [Pw_forum] NRAPP not giving phonon frequencies
Lorenzo Paulatto
- [Pw_forum] NRAPP not giving phonon frequencies
Lorenzo Paulatto
- [Pw_forum] short range potential
Lorenzo Paulatto
- [Pw_forum] How to do virtual crystal approximation for paw pesudopotential?
Lorenzo Paulatto
- [Pw_forum] forces_bp_efield.f90
Lorenzo Paulatto
- [Pw_forum] Fixing position of the atoms during the relaxation of the cell
Lorenzo Paulatto
- [Pw_forum] Pw_forum Digest, Vol 30, Issue 16
Lorenzo Paulatto
- [Pw_forum] problem while running parallel version of espresso-4.1.1
Lorenzo Paulatto
- [Pw_forum] How to calculate a, c/a of BaTiO3 in perrovskite structure
Lorenzo Paulatto
- [Pw_forum] graphene on BN calculation
Lorenzo Paulatto
- [Pw_forum] Fwd: different symmetry when using equivalent representation
Lorenzo Paulatto
- [Pw_forum] Calculating number of bands
Lorenzo Paulatto
- [Pw_forum] exit status=139
Lorenzo Paulatto
- [Pw_forum] total all-electron energy
Lorenzo Paulatto
- [Pw_forum] pbe0 problem
Claudio Antonio Perottoni
- [Pw_forum] Saw tooth potential details
TuanAnh Pham
- [Pw_forum] Pw_forum Digest, Vol 29, Issue 69
Q.J.Wang
- [Pw_forum] about relax in electric field
Q.J.Wang
- [Pw_forum] forces_bp_efield.f90
Q.J.Wang
- [Pw_forum] forces_bp_efield.f90
Q.J.Wang
- [Pw_forum] forces_bp_efield.f90
Q.J.Wang
- [Pw_forum] forces_bp_efield.f90
Q.J.Wang
- [Pw_forum] forces_bp_efield.f90
Q.J.Wang
- [Pw_forum] Pw_forum Digest, Vol 30, Issue 15
Q.J.Wang
- [Pw_forum] Pw_forum Digest, Vol 30, Issue 16
Q.J.Wang
- [Pw_forum] about fermi level
Q.J.Wang
- [Pw_forum] about fermi level
Q.J.Wang
- [Pw_forum] NRAPP not giving phonon frequencies
Bipul Rakshit
- [Pw_forum] NRAPP not giving phonon frequencies
Bipul Rakshit
- [Pw_forum] problem while running parallel version of espresso-4.1.1
Bipul Rakshit
- [Pw_forum] compilation error
James J Ramsey
- [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]
Vivek Ranjan
- [Pw_forum] selection in XcrysDen
Bertrand SITAMTZE
- [Pw_forum] how to specify initial ion velocities in pw.x
German Samolyuk
- [Pw_forum] how to specify initial ion velocities in pw.x
German Samolyuk
- [Pw_forum] how to specify initial ion velocities in pw.x
German Samolyuk
- [Pw_forum] question about constrained magnetization
Gabriele Sclauzero
- [Pw_forum] surface energy convergence for thin films
Gabriele Sclauzero
- [Pw_forum] DFT+U: input for resp_mat.f90
Gabriele Sclauzero
- [Pw_forum] question about constrained magnetization
Gabriele Sclauzero
- [Pw_forum] PDOS
Gabriele Sclauzero
- [Pw_forum] Fixing position of the atoms during the relaxation of the cell
Gabriele Sclauzero
- [Pw_forum] question about constrained magnetization
Gabriele Sclauzero
- [Pw_forum] Problems computing Cholesky decomposition
Gabriele Sclauzero
- [Pw_forum] How to Download GWW
Gabriele Sclauzero
- [Pw_forum] equilibrium volume
Gabriele Sclauzero
- [Pw_forum] (no subject)
Gabriele Sclauzero
- [Pw_forum] Graphene on BN : unable to reach convergence
Gabriele Sclauzero
- [Pw_forum] PDOS
Olga Sedelnikova
- [Pw_forum] epsilon.x
Olga Sedelnikova
- [Pw_forum] calculating eigenenergy of single atom using QE
Dimpy Sharma
- [Pw_forum] too few bands or 'charge is wrong
Dimpy Sharma
- [Pw_forum] too many bands are not converging
Dimpy Sharma
- [Pw_forum] Calculation is crashing without any error message
Dimpy Sharma
- [Pw_forum] Calculating number of bands
Shaptrishi Sharma
- [Pw_forum] Fixing position of the atoms during the relaxation of the cell
Pavel B Sorokin
- [Pw_forum] Fixing position of the atoms during the relaxation of the cell
Pavel B Sorokin
- [Pw_forum] Fixing position of the atoms during the relaxation of the cell
Pavel B Sorokin
- [Pw_forum] sorting phonon bands based on symmetry/eigenvectors
Derek Stewart
- [Pw_forum] sorting phonon bands based on symmetry/eigenvectors
Derek Stewart
- [Pw_forum] sorting phonon bands based on symmetry/eigenvectors
Derek Stewart
- [Pw_forum] compilation error
Shane Taylor
- [Pw_forum] exit status=139
Iris Theofilou
- [Pw_forum] exit status=139
Iris Theofilou
- [Pw_forum] exit status=139
Iris Theofilou
- [Pw_forum] exit status=139
Iris Theofilou
- [Pw_forum] Partial temperatures
Antonio Tilocca
- [Pw_forum] dipole-dipole contribution in hyperfine calculation
Jones Tsz-Kai Wan
- [Pw_forum] hyperfine calculation
Jones Tsz-Kai Wan
- [Pw_forum] hyperfine calculation
Jones Tsz-Kai Wan
- [Pw_forum] hyperfine calculation
Jones Tsz-Kai Wan
- [Pw_forum] grid shift
Fan Yang
- [Pw_forum] problem in making monoclinic supercell
Yoshioka
- [Pw_forum] problem of q2r.in
Xiang-Feng Zhou
- [Pw_forum] Born effective charge
mohaddeseh abbasnejad
- [Pw_forum] Born effective charge
mohaddeseh abbasnejad
- [Pw_forum] Born effective charge
mohaddeseh abbasnejad
- [Pw_forum] Born effective charge
mohaddeseh abbasnejad
- [Pw_forum] equilibrium volume
mohaddeseh abbasnejad
- [Pw_forum] question about matdyn.x
mohaddeseh abbasnejad
- [Pw_forum] greetings
meisam aghtar
- [Pw_forum] [Fwd: diagonalization failure (david, cg) for large numbers of bands]
josepht at chips.ncsu.edu
- [Pw_forum] problem in the local inversion.
josepht at chips.ncsu.edu
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
dekura at cmp.sanken.osaka-u.ac.jp
- [Pw_forum] grid shift
dekura at cmp.sanken.osaka-u.ac.jp
- [Pw_forum] Shifting Fermi energy for Fermi surface calculations
dekura at cmp.sanken.osaka-u.ac.jp
- [Pw_forum] problem in making monoclinic supercell
dekura at cmp.sanken.osaka-u.ac.jp
- [Pw_forum] US or PAW pseudopotentials and Raman spectra
damien
- [Pw_forum] How to Download GWW
yukihiro_okuno at fujifilm.co.jp
- [Pw_forum] Ti Pseudopotential
rostam golesorkhtabar
- [Pw_forum] calculating eigenenergy of single atom using QE
lan haiping
- [Pw_forum] Problems computing Cholesky decomposition
fedai inanir
- [Pw_forum] short range potential
ali kazempour
- [Pw_forum] Fw: short range potential
ali kazempour
- [Pw_forum] short range coulomb interaction
ali kazempour
- [Pw_forum] zn normconserving with 3s and 3p
ali kazempour
- [Pw_forum] EXX compile
ali kazempour
- [Pw_forum] EXX compile
ali kazempour
- [Pw_forum] EXX compile
ali kazempour
- [Pw_forum] pbe0 problem
ali kazempour
- [Pw_forum] pbe0 problem
ali kazempour
- [Pw_forum] pbe0 problem
ali kazempour
- [Pw_forum] one more question about energy conservation
vega lew
- [Pw_forum] adsorption calculations with spin-polarization
vega lew
- [Pw_forum] NEB convergence problem, how to clean up extrapolation files?
vega lew
- [Pw_forum] inqure about the theory of infrared spectrum calculation
lfhuang
- [Pw_forum] graphene on BN calculation
mohamed sabri majdoub
- [Pw_forum] graphene on BN calculation
mohamed sabri majdoub
- [Pw_forum] graphene on BN calculation
mohamed sabri majdoub
- [Pw_forum] graphene on BN calculation
mohamed sabri majdoub
- [Pw_forum] Saw tooth potential details
mohamed sabri majdoub
- [Pw_forum] graphene on BN calculation
mohamed sabri majdoub
- [Pw_forum] graphene on BN calculation
mohamed sabri majdoub
- [Pw_forum] Graphene on BN : unable to reach convergence
mohamed sabri majdoub
- [Pw_forum] Graphene on BN : unable to reach convergence
mohamed sabri majdoub
- [Pw_forum] problem with saw like potential calculation on Graphene BN system
mohamed sabri majdoub
- [Pw_forum] PDOS
isaac motochi
- [Pw_forum] surface energy convergence for thin films
mohnish pandey
- [Pw_forum] confusion regarding parameter "press" and "press_conv_thr" in vc-relax calculation
mohnish pandey
- [Pw_forum] from bfgs : error #
mohnish pandey
- [Pw_forum] Is there a large difference between vc-relax calculation using "damp", "damp-w" and "bfgs", "bfgs" algorithm
mohnish pandey
- [Pw_forum] program for converting pwscf output file to crystal maker format
mohnish pandey
- [Pw_forum] greetings
mohnish pandey
- [Pw_forum] problem in making monoclinic supercell
mohnish pandey
- [Pw_forum] problem in making monoclinic supercell
mohnish pandey
- [Pw_forum] How to calculate a, c/a of BaTiO3 in perrovskite structure
mtt physics
- [Pw_forum] How to do virtual crystal approximation for paw pesudopotential?
yuning wu
- [Pw_forum] (no subject)
yuning wu
- [Pw_forum] about fermi level
xirainbow
- [Pw_forum] inqure about the theory of infrared spectrum calculation
xu yuehua
- [Pw_forum] inqure about the theory of infrared spectrum calculation
xu yuehua
- [Pw_forum] inqure about the theory of infrared spectrum calculation
xu yuehua
Last message date:
Wed Dec 30 21:23:13 CET 2009
Archived on: Wed Dec 30 21:23:15 CET 2009
This archive was generated by
Pipermail 0.09 (Mailman edition).