Messages by Date
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2012/01/10
[Pw_forum] problem with kband and kpoint in pp.x
GAO Zhe
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2012/01/09
[Pw_forum] problem with kband and kpoint in pp.x
Farzad Molani
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2012/01/09
[Pw_forum] (no subject)
Ali Tavana
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2012/01/09
[Pw_forum] query on k-points with MP
Stefano Baroni
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2012/01/09
[Pw_forum] phonon frenquecies convergences
Stefano Baroni
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2012/01/09
[Pw_forum] k-point
Peter Wang
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2012/01/09
[Pw_forum] query on k-points with MP
Peter Wang
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2012/01/09
[Pw_forum] query on k-points with MP
Ajit Vallabhaneni
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2012/01/09
[Pw_forum] k-point
Rahen Badsha
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2012/01/09
[Pw_forum] md calculation and constraints in 4.3.2
Paolo Giannozzi
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2012/01/09
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
Paolo Giannozzi
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2012/01/09
[Pw_forum] md calculation and constraints in 4.3.2
Jean-Roch Huntzinger
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2012/01/09
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
Chan-Woo Lee
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2012/01/09
[Pw_forum] Relation between cell magnetization and atomic magnetization in the non-collinear calculation
Giovani Faccin
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2012/01/09
[Pw_forum] md calculation and constraints in 4.3.2
Paolo Giannozzi
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2012/01/09
[Pw_forum] md calculation and constraints in 4.3.2
Jean-Roch Huntzinger
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2012/01/09
[Pw_forum] Relation between cell magnetization and atomic magnetization in the non-collinear calculation
Guido Fratesi
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2012/01/09
[Pw_forum] bct_cell
bhabya sahoo
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2012/01/09
[Pw_forum] phonon frenquecies convergences
hichem bouderba
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2012/01/09
[Pw_forum] Relation between cell magnetization and atomic magnetization in the non-collinear calculation
Giovani Faccin
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
sufyan
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
Paolo Giannozzi
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
sufyan
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
Paolo Giannozzi
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
sufyan
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2012/01/09
[Pw_forum] phonon frenquecies convergences
Paolo Giannozzi
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
Paolo Giannozzi
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2012/01/09
[Pw_forum] problem of installation make: *** [libiotk] Error 2
sufyan
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2012/01/09
[Pw_forum] (no subject)
debbichi mourad
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2012/01/09
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
Paolo Giannozzi
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2012/01/09
[Pw_forum] phonon frenquecies convergences
hichem bouderba
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2012/01/08
[Pw_forum] Too low speed of sound in quartz
Stefano Baroni
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2012/01/08
[Pw_forum] Too low speed of sound in quartz
Гриша Гончаровский
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2012/01/08
[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website
Chan-Woo Lee
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2012/01/08
[Pw_forum] What is the difference between Q points mesh and k points mesh
Stefano Baroni
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2012/01/08
[Pw_forum] What is the difference between Q points mesh and k points mesh
Paolo Giannozzi
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2012/01/08
[Pw_forum] What is the difference between Q points mesh and k points mesh
Caloma Trumica
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2012/01/07
[Pw_forum] Atomic position for Ni-Al alloy with BCC structure
bamidele ibrahim
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2012/01/07
[Pw_forum] Atomic position for Ni-Al alloy with BCC structure
Michael Mehl
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2012/01/07
[Pw_forum] Atomic position for Ni-Al alloy with BCC structure
Paul Funso
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2012/01/07
[Pw_forum] Can ph.x use 'cg' diagonalization?
GAO Zhe
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2012/01/07
[Pw_forum] d orbital order
Matteo Cococcioni
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2012/01/07
[Pw_forum] Can ph.x use 'cg' diagonalization?
Paolo Giannozzi
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2012/01/06
[Pw_forum] phonon dispersion issue
Éric Germaneau
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2012/01/06
[Pw_forum] Can ph.x use 'cg' diagonalization?
GAO Zhe
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2012/01/06
[Pw_forum] d orbital order
Hanghui Chen
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2012/01/06
[Pw_forum] phonon dispersion issue
Éric Germaneau
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2012/01/06
[Pw_forum] phonon dispersion issue
Paolo Giannozzi
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2012/01/05
[Pw_forum] Space groups
Paolo Giannozzi
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2012/01/05
[Pw_forum] Space groups
Payam Norouzzadeh
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2012/01/05
[Pw_forum] orthogonality of phonon eigenvectors?
Suza W
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2012/01/05
[Pw_forum] pwscf: constrained total magnetic moment
German Samolyuk
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2012/01/05
[Pw_forum] orthogonality of phonon eigenvectors?
Paolo Giannozzi
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2012/01/05
[Pw_forum] how to treat free electron gas, especially how to setup input file
Paolo Giannozzi
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2012/01/05
[Pw_forum] bct
bhabya sahoo
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2012/01/05
[Pw_forum] pwcond diff leads with some shift in space
Gabriele Sclauzero
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2012/01/05
[Pw_forum] pwscf: constrained total magnetic moment
Gabriele Sclauzero
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2012/01/04
[Pw_forum] Pw_forum Digest, Vol 55, Issue 4
Stefano Baroni
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2012/01/04
[Pw_forum] beta tin structure
Mike Mehl
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2012/01/04
[Pw_forum] phonons in espresso
bhabya sahoo
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2012/01/04
[Pw_forum] Pw_forum Digest, Vol 55, Issue 4
Jun Liu
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2012/01/04
[Pw_forum] beta tin structure
bhabya sahoo
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2012/01/04
[Pw_forum] Fwd: beta tin structure
Mike Mehl
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2012/01/04
[Pw_forum] how to treat free electron gas, especially how to setup input file
Lorenzo Paulatto
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2012/01/04
[Pw_forum] Fwd: beta tin structure
bhabya sahoo
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2012/01/04
[Pw_forum] how to treat free electron gas, especially how to setup input file
Stefano Baroni
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2012/01/03
[Pw_forum] error on the pseudo wavefunction
Tram Bui
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2012/01/03
[Pw_forum] error on the pseudo wavefunction
Ari P Seitsonen
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2012/01/03
[Pw_forum] error on the pseudo wavefunction
Tram Bui
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2012/01/03
[Pw_forum] pwscf: constrained total magnetic moment
German Samolyuk
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2012/01/03
No subject
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2012/01/03
No subject
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2012/01/03
No subject
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2012/01/03
No subject
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2012/01/03
No subject
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2012/01/03
[Pw_forum] how to treat free electron gas, especially how to setup input file
Jun Liu
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2012/01/02
[Pw_forum] Negative phonon frequencies in SiO_2
IYAD AL-QASIR
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2012/01/02
[Pw_forum] Negative phonon frequencies in SiO_2
Гриша Гончаровский
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2012/01/01
[Pw_forum] Fwd: beta tin structure
bhabya sahoo
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2011/12/31
[Pw_forum] How to test pseudo potential for non-metallic element?
WF
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2011/12/30
[Pw_forum] How to test pseudo potential for non-metallic element?
Giovani Faccin
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2011/12/30
[Pw_forum] How to test pseudo potential for non-metallic element?
Axel Kohlmeyer
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2011/12/30
[Pw_forum] NEB: wild changes in image energies
Layla Martin-Samos
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2011/12/30
[Pw_forum] How to test pseudo potential for non-metallic element?
WF
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2011/12/30
[Pw_forum] orthogonality of phonon eigenvectors?
Suza W
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2011/12/30
[Pw_forum] orthogonality of phonon eigenvectors?
Stefano Baroni
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2011/12/29
[Pw_forum] Problems with magnetic moment of fcc iron Buldashev Ivan
Arles V. Gil Rebaza
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2011/12/29
[Pw_forum] Problems with magnetic moment of fcc iron Buldashev Ivan
Иван Булдашев
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2011/12/29
[Pw_forum] Anharmonic force constants (example 14)
Hua Bao
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2011/12/29
[Pw_forum] NEB: wild changes in image energies
Chad Junkermeier
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2011/12/29
[Pw_forum] Fwd: beta tin structure
bhabya sahoo
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2011/12/29
[Pw_forum] Electric field calculation
Paolo Giannozzi
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2011/12/29
[Pw_forum] orthogonality of phonon eigenvectors?
Sonu Kumar
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2011/12/28
[Pw_forum] beta tin structure
bhabya sahoo
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2011/12/28
[Pw_forum] help regarding phonon life time calculation
Axel Kohlmeyer
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2011/12/28
[Pw_forum] help regarding phonon life time calculation
mohnish pandey
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2011/12/28
[Pw_forum] help regarding phonon life time calculation
bramha pandey
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2011/12/27
[Pw_forum] help regarding phonon life time calculation
Tribhuwan Pandey
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2011/12/27
[Pw_forum] Electric field calculation
mohnish pandey
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2011/12/27
[Pw_forum] difference between "vc-md" and "vc-relax"
wangwei
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2011/12/27
[Pw_forum] question regarding an error on pseudo potential generation output file
Tram Bui
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2011/12/27
[Pw_forum] Calculation of orthorhombic lattice parameters from the basis vecotrs
Éric Germaneau
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2011/12/27
[Pw_forum] Issue regarding reciprocal path in band calculation
Éric Germaneau
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2011/12/27
[Pw_forum] Issue regarding reciprocal path in band calculation
Éric Germaneau
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2011/12/27
[Pw_forum] Electric field calculation
Niharika Joshi
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2011/12/26
[Pw_forum] Calculation of orthorhombic lattice parameters from the basis vecotrs
yedu kondalu
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2011/12/24
[Pw_forum] pwcond diff leads with some shift in space
mary bababarghi
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2011/12/23
[Pw_forum] Normalization of the Wave Functions
Giovanni La Penna
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2011/12/23
[Pw_forum] Normalization of the Wave Functions
Axel Kohlmeyer
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2011/12/23
[Pw_forum] Normalization of the Wave Functions
Michele Pisarra
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2011/12/23
[Pw_forum] Fwd: Atoms moving into Vacuum
Guido Fratesi
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2011/12/23
[Pw_forum] Fwd: Atoms moving into Vacuum
Paolo Giannozzi
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2011/12/23
[Pw_forum] Fwd: Atoms moving into Vacuum
Dipak Thakur
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2011/12/23
[Pw_forum] Phonons in CsCl type structured materials....
Shyam Khambholja
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2011/12/23
[Pw_forum] SCF correction compared to forces is too large.
Sonu Kumar
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2011/12/23
[Pw_forum] SCF correction compared to forces is too large.
Guido Fratesi
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2011/12/22
[Pw_forum] SCF correction compared to forces is too large.
Sonu Kumar
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2011/12/21
[Pw_forum] core_hole
Eugenio Furtado
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2011/12/21
[Pw_forum] core_hole
Paolo Giannozzi
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2011/12/21
[Pw_forum] core_hole
Giuseppe Mattioli
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2011/12/21
[Pw_forum] core_hole
Eugenio Furtado
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2011/12/21
[Pw_forum] core_hole
Giuseppe Mattioli
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2011/12/21
[Pw_forum] core_hole
Giuseppe Mattioli
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2011/12/21
[Pw_forum] core_hole
Paolo Giannozzi
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2011/12/21
[Pw_forum] dynmat.x - segmentation fault error
"Kacper Drużbicki"
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2011/12/20
[Pw_forum] PP generation and plotting ld1 output
Paolo Giannozzi
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2011/12/20
[Pw_forum] Explanation required for file.anh_G in quantum espresso
Paolo Giannozzi
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2011/12/20
[Pw_forum] homo lumo
Stefano Baroni
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2011/12/20
[Pw_forum] core_hole
Eugenio Furtado
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2011/12/20
[Pw_forum] Explanation required for file.anh_G in quantum espresso
Tribhuwan Pandey
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2011/12/19
[Pw_forum] homo lumo
yaldaa kh
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2011/12/19
[Pw_forum] electron-phonon matrix element - relationship between npert and nu
Lorenzo Paulatto
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2011/12/19
[Pw_forum] PP generation and plotting ld1 output
Евгений Пермяков
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2011/12/19
[Pw_forum] PP generation and plotting ld1 output
Евгений Пермяков
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2011/12/19
[Pw_forum] PP generation and plotting ld1 output
Emine Kucukbenli
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2011/12/19
[Pw_forum] PP generation and plotting ld1 output
Paolo Giannozzi
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2011/12/19
[Pw_forum] electron-phonon matrix element - relationship between npert and nu
Paolo Giannozzi
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2011/12/18
[Pw_forum] Fwd: No subject
Yunpeng Wang
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2011/12/18
[Pw_forum] Fwd: No subject
Divya Srivastava
-
2011/12/18
[Pw_forum] X-ray diffraction
mohaddeseh abbasnejad
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2011/12/18
[Pw_forum] electron-phonon matrix element - relationship between npert and nu
Ajit Vallabhaneni
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2011/12/18
[Pw_forum] PP generation and plotting ld1 output
Пермяков Евгений
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2011/12/18
[Pw_forum] hybrid functional error
Paolo Giannozzi
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2011/12/18
[Pw_forum] electron-phonon matrix element - relationship between npert and nu
Paolo Giannozzi
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2011/12/18
[Pw_forum] from cdiaghg : error # 2012 diagonalization (ZHEGV*) failed
Paolo Giannozzi
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2011/12/18
[Pw_forum] Restarting a Geometry Optimization
Stefano de Gironcoli
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2011/12/18
[Pw_forum] Restarting a Geometry Optimization
Paolo Giannozzi
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2011/12/18
[Pw_forum] hybrid functional error
Peter Wang
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2011/12/18
[Pw_forum] Restarting a Geometry Optimization
Vic Bermudez
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2011/12/18
[Pw_forum] hybrid functional error
hannu.ko...@epfl.ch
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2011/12/17
[Pw_forum] hybrid functional error
Peter Wang
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2011/12/17
[Pw_forum] hybrid functional error
Paolo Giannozzi
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2011/12/17
[Pw_forum] hybrid functional error
Paolo Giannozzi
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2011/12/17
[Pw_forum] hybrid functional error
Yunpeng Wang
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2011/12/16
[Pw_forum] electron-phonon matrix element - relationship between npert and nu
Hua Bao
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2011/12/16
[Pw_forum] heavier elements with empirical dispersion don't work
Paolo Giannozzi
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2011/12/16
[Pw_forum] heavier elements with empirical dispersion don't work [SOLVED]
Martin Andersson
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2011/12/16
[Pw_forum] heavier elements with empirical dispersion don't work
Martin Andersson
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2011/12/15
[Pw_forum] query on e-ph matrix element
Hua Bao
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2011/12/15
[Pw_forum] From a friend at Zipcar
cane...@wfu.edu
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2011/12/15
[Pw_forum] Hybrid functional for non-scf
Giuseppe Mattioli
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2011/12/15
[Pw_forum] Hybrid functional for non-scf
ali ghafari
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2011/12/15
[Pw_forum] how to construct supercell for an fcc crystal compound
Arles V. Gil Rebaza
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2011/12/15
[Pw_forum] Re : how to construct supercell for an fcc crystal compound
Giuseppe Mattioli
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2011/12/15
[Pw_forum] Re : how to construct supercell for an fcc crystal compound
mohnish pandey
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2011/12/15
[Pw_forum] Re : how to construct supercell for an fcc crystal compound
Giovanni La Penna
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2011/12/15
[Pw_forum] how to construct supercell for an fcc crystal compound
Alex Shearer
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2011/12/15
[Pw_forum] Re : how to construct supercell for an fcc crystal compound
Abdeslam Houari
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2011/12/15
[Pw_forum] how to construct supercell for an fcc crystal compound
Stefano Baroni
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2011/12/15
[Pw_forum] Hybrid functional pressure
Davide Ceresoli
-
2011/12/15
[Pw_forum] Does QE support the old MPICH and gfortran?
Paolo Giannozzi
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2011/12/15
[Pw_forum] how to construct supercell for an fcc crystal compound
bamidele ibrahim
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2011/12/14
[Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation
Matteo Cococcioni
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2011/12/14
[Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation
Chan-Woo Lee
-
2011/12/14
[Pw_forum] Does QE support the old MPICH and gfortran?
GAO Zhe
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2011/12/14
[Pw_forum] Hybrid functional pressure
Stefano Baroni
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2011/12/14
[Pw_forum] Hybrid functional pressure
Paolo Giannozzi
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2011/12/14
[Pw_forum] md simulation
Stefano Baroni
-
2011/12/14
[Pw_forum] 1D systems
Stefano Baroni
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2011/12/14
[Pw_forum] md simulation
bhabya sahoo
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2011/12/14
[Pw_forum] Hybrid functional pressure
Axel Kohlmeyer
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2011/12/14
[Pw_forum] Hybrid functional pressure
Azadi, Sam
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2011/12/14
[Pw_forum] from cdiaghg : error # 2012 diagonalization (ZHEGV*) failed
pmore...@ifi.unicamp.br
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2011/12/14
[Pw_forum] 1D systems
Michele Pisarra
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2011/12/14
[Pw_forum] Dear Dr. Sclauzero,
Gabriele Sclauzero
-
2011/12/13
[Pw_forum] software to draw phonon spectra for windows
GAO Zhe
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2011/12/13
[Pw_forum] software to draw phonon spectra for windows
Liwei Geng
-
2011/12/13
[Pw_forum] el_phon
Demjén Tamás
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2011/12/13
[Pw_forum] How to achieve the convergence of Ecutrho?
GAO Zhe
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2011/12/13
[Pw_forum] How to achieve the convergence of Ecutrho?
Guido Fratesi
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2011/12/13
[Pw_forum] How to achieve the convergence of Ecutrho?
WF
-
2011/12/12
[Pw_forum] How to achieve the convergence of Ecutrho?
陶鹏
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2011/12/12
[Pw_forum] query on e-ph matrix element
Axel Kohlmeyer
-
2011/12/12
[Pw_forum] query on e-ph matrix element
Ajit Vallabhaneni
-
2011/12/12
[Pw_forum] query on e-ph matrix element
Paolo Giannozzi
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2011/12/12
[Pw_forum] spin density plot in real space
Axel Kohlmeyer
-
2011/12/12
[Pw_forum] B3LYP and fhi2upf.x
IYAD AL-QASIR
-
2011/12/12
[Pw_forum] query on e-ph matrix element
Ajit Vallabhaneni
-
2011/12/12
[Pw_forum] neb calculation
Paolo Giannozzi
-
2011/12/12
[Pw_forum] problem with phonon code
damien