Messages by Date
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2011/07/09
[Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf
Martin Andersson
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2011/07/08
[Pw_forum] reading atomic position in *.save
Vi Vo
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2011/07/08
[Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf
bamidele ibrahim
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
Paolo Giannozzi
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2011/07/08
[Pw_forum] Raman cross section for metals
Stefano de Gironcoli
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
Paolo Giannozzi
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2011/07/08
[Pw_forum] Problem with NEB Images (vers. 4.3.1)
Paolo Giannozzi
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
Guntram Schmidt
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2011/07/08
[Pw_forum] Problem with NEB Images (vers. 4.3.1)
Vic Bermudez
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2011/07/08
[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?
gbliu
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
Guntram Schmidt
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2011/07/08
[Pw_forum] Inability of PWgui version 4.3 to open an example input file
?nkaya Ugur Yigit
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2011/07/08
[Pw_forum] Raman cross section for metals
jinxi
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
giann...@democritos.it
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
Lorenzo Paulatto
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2011/07/08
[Pw_forum] XANES SiO2
Matteo Calandra
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2011/07/08
[Pw_forum] dE0s is positive which should never happen
Nicholas Edward Miller
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2011/07/07
[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?
gbliu
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2011/07/07
[Pw_forum] dE0s is positive which should never happen
Guntram Schmidt
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2011/07/07
[Pw_forum] SiO2 xanes calculation
maxra...@umich.edu
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2011/07/07
[Pw_forum] hysteresis Loop
Seyed Javad Hashemifar
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2011/07/07
[Pw_forum] hysteresis Loop
Mahdi Mirnezhad
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2011/07/07
[Pw_forum] OCCUPATION , example 11
Mehrnoosh Hazrati
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2011/07/07
[Pw_forum] Inability of PWgui version 4.3 to open an example input file
Lorenzo Paulatto
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2011/07/07
[Pw_forum] Different adsorbate dipole moments from 4.3.1 and 4.0.1
Guido Fratesi
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2011/07/07
[Pw_forum] OCCUPATION , example 11
Gabriele Sclauzero
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2011/07/07
[Pw_forum] hysteresis Loop
Gabriele Sclauzero
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2011/07/07
[Pw_forum] can pwscf compute elastic constant?
Hongsheng Zhao
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2011/07/07
[Pw_forum] oxygen pseudopotential in tio2
mohaddeseh abbasnejad
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2011/07/07
[Pw_forum] Inability of PWgui version 4.3 to open an example input file
Lorenzo Paulatto
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2011/07/07
[Pw_forum] Inability of PWgui version 4.3 to open an example input file
?nkaya Ugur Yigit
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2011/07/07
[Pw_forum] What's wrong in my calculation of epsilon of fcc Au?
gbliu
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2011/07/07
[Pw_forum] "relax" vs. "vc-relax" calculation
Masoud Nahali
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2011/07/07
[Pw_forum] SiO2 xanes calculation
Matteo Calandra
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2011/07/06
[Pw_forum] can pwscf compute elastic constant?
Stefano Baroni
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2011/07/06
[Pw_forum] "relax" vs. "vc-relax" calculation
Tram Bui
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2011/07/06
[Pw_forum] SiO2 xanes calculation
maxra...@umich.edu
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2011/07/06
[Pw_forum] hysteresis Loop
Mahdi Mirnezhad
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2011/07/06
[Pw_forum] can pwscf compute elastic constant?
bamidele ibrahim
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2011/07/06
[Pw_forum] constraint
yuva rani
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2011/07/06
[Pw_forum] Fwd: pp convergence once more
Guntram Schmidt
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2011/07/06
[Pw_forum] OCCUPATION , example 11
Mehrnoosh Hazrati
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2011/07/06
[Pw_forum] negative dr2
Holzwarth, Natalie
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2011/07/06
[Pw_forum] negative dr2
Dan Fors
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2011/07/05
[Pw_forum] Problem with vdW-DF2
WANG Wei
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2011/07/05
[Pw_forum] charged defect in a unit cell
Giuseppe Mattioli
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2011/07/05
[Pw_forum] Different adsorbate dipole moments from 4.3.1 and 4.0.1
Guido Fratesi
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2011/07/05
[Pw_forum] Charge Density
GAO Zhe
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2011/07/05
[Pw_forum] can pwscf compute elastic constant?
Sanjeev Gupta
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2011/07/04
[Pw_forum] can pwscf compute elastic constant?
bamidele ibrahim
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2011/07/04
[Pw_forum] phonon partial density
lucking-pine
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2011/07/04
[Pw_forum] phonon partial density
Sanjeev Gupta
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2011/07/04
[Pw_forum] phonon partial density
lucking-pine
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2011/07/04
[Pw_forum] Charge Density
Mehrnoosh Hazrati
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2011/07/04
[Pw_forum] phonon calculation error
kangb...@lycos.co.kr
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2011/07/04
[Pw_forum] About q2r.x problem
Lorenzo Paulatto
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2011/07/03
[Pw_forum] charged defect in a unit cell
Tram Bui
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2011/07/03
[Pw_forum] ACOUSTIC SUM RULES
mayank gupta
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2011/07/03
[Pw_forum] (no subject)
yuva rani
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2011/07/03
[Pw_forum] About q2r.x problem
yhho
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2011/07/03
[Pw_forum] 回复: Re: libmkl_intel_lp64 (QE 4.2 vs 4.3)
hqzhou
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2011/07/03
[Pw_forum] charged defect in a unit cell
Hongsheng Zhao
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2011/07/02
[Pw_forum] switch the direction of electric field
Q.J.Wang
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2011/07/02
[Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)
Stefano Baroni
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2011/07/02
[Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)
Masoud Nahali
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2011/07/02
[Pw_forum] Phonon at q=0
Stefano Baroni
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2011/07/02
[Pw_forum] Phonon at q=0
mayank gupta
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2011/07/02
[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF
Paolo Giannozzi
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2011/07/01
[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF
WANG Wei
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2011/07/01
[Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF
WANG Wei
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2011/07/01
[Pw_forum] Problems with vc-relaxed calculation
WANG Wei
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2011/07/01
[Pw_forum] Problems with vc-relaxed calculation
Paolo Giannozzi
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2011/07/01
[Pw_forum] Problems with vc-relaxed calculation
WANG Wei
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2011/07/01
[Pw_forum] error in vc-md at 700K, 72GPa calculations
Paolo Giannozzi
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2011/07/01
[Pw_forum] error in vc-md at 700K, 72GPa calculations
WANG Wei
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2011/07/01
[Pw_forum] Problems with vc-relaxed calculation
Vikas Varshney
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2011/07/01
[Pw_forum] MD+vdW-DF is not implemented?
WANG Wei
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2011/07/01
[Pw_forum] Problems with vc-relaxed calculation
WANG Wei
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2011/07/01
[Pw_forum] About the md in pwscf.
Stefano Baroni
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2011/07/01
[Pw_forum] init_london Error
Vikas Varshney
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2011/07/01
[Pw_forum] About the md in pwscf.
Hongsheng Zhao
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2011/07/01
[Pw_forum] init_london Error
Giuseppe Mattioli
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2011/07/01
[Pw_forum] About the md in pwscf.
Stefano Baroni
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2011/07/01
[Pw_forum] About the md in pwscf.
Hongsheng Zhao
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2011/07/01
[Pw_forum] error in vc-md at 700K, 72GPa calculations
Hongsheng Zhao
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2011/07/01
[Pw_forum] Problem with high accuracy and parallel ph.x (Mohammad Saghayezhian)
Andrea Dal Corso
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2011/07/01
[Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)
Paolo Giannozzi
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2011/07/01
[Pw_forum] Problem with high accuracy and parallel ph.x (Mohammad Saghayezhian)
Mohammad Saghayezhian
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2011/07/01
[Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)
Masoud Nahali
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2011/07/01
[Pw_forum] charged defect in a unit cell
Giuseppe Mattioli
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2011/07/01
[Pw_forum] Problem with high accuracy and parallel ph.x
Andrea Dal Corso
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2011/07/01
[Pw_forum] init_london Error
Stefano de Gironcoli
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2011/07/01
[Pw_forum] init_london Error
Paolo Giannozzi
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2011/07/01
[Pw_forum] error in vc-md at 700K, 72GPa calculations
Stefano de Gironcoli
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2011/06/30
[Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)
Paolo Giannozzi
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2011/06/30
[Pw_forum] phonon at q=0
Stefano Baroni
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2011/06/30
[Pw_forum] Query regarding real space interatomic force constant
Stefano Baroni
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2011/06/30
[Pw_forum] phonon at q=0
mayank gupta
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2011/06/30
[Pw_forum] error in vc-md at 700K, 72GPa calculations
Hongsheng Zhao
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2011/06/30
[Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)
Masoud Nahali
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2011/06/30
[Pw_forum] charged defect in a unit cell
Tram Bui
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2011/06/30
[Pw_forum] Query regarding real space interatomic force constant
Sandeep Kumar
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2011/06/30
[Pw_forum] init_london Error
Vikas Varshney
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2011/06/30
[Pw_forum] error in vc-md at 700K, 72GPa calculations
WANG Wei
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2011/06/30
[Pw_forum] error in vc-md at 700K, 72GPa calculations
Paolo Giannozzi
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2011/06/30
[Pw_forum] how to calculate elastic constants
Hongsheng Zhao
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2011/06/30
[Pw_forum] MD+vdW-DF is not implemented?
Paolo Giannozzi
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2011/06/30
[Pw_forum] How to use the wave functions
Ge Xiaochuan
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2011/06/30
[Pw_forum] how to calculate elastic constants
Hongsheng Zhao
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2011/06/30
[Pw_forum] how to calculate elastic constants
bamidele ibrahim
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2011/06/30
[Pw_forum] error in vc-md at 700K, 72GPa calculations
WANG Wei
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2011/06/30
[Pw_forum] MD+vdW-DF is not implemented?
WANG Wei
-
2011/06/30
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Hongsheng Zhao
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2011/06/30
[Pw_forum] Problem with high accuracy and parallel ph.x
Stefano de Gironcoli
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2011/06/30
[Pw_forum] init_london Error
Giuseppe Mattioli
-
2011/06/30
[Pw_forum] MD+vdW-DF is not implemented?
Giuseppe Mattioli
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2011/06/30
[Pw_forum] Problem with high accuracy and parallel ph.x
Mohammad Saghayezhian
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2011/06/30
[Pw_forum] how to calculate elastic constants
GAO Zhe
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2011/06/30
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Stefano de Gironcoli
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2011/06/29
[Pw_forum] MD+vdW-DF is not implemented?
WANG Wei
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2011/06/29
[Pw_forum] How to use the wave functions
mohnish pandey
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2011/06/29
[Pw_forum] Problem with high accuracy and parallel ph.x
Stefano Baroni
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2011/06/29
[Pw_forum] Low energy phonon modes
Stefano Baroni
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2011/06/29
[Pw_forum] how to calculate elastic constants
Sanjeev Gupta
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2011/06/29
[Pw_forum] how to calculate elastic constants
Nicola Marzari
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2011/06/29
[Pw_forum] how to calculate elastic constants
bamidele ibrahim
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2011/06/29
[Pw_forum] How to use the wave functions
yaohua tan
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2011/06/29
[Pw_forum] Problem with high accuracy and parallel ph.x
Mohammad Saghayezhian
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2011/06/29
[Pw_forum] Low energy phonon modes
Sanjeev Gupta
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2011/06/29
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Hongsheng Zhao
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2011/06/28
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Paolo Giannozzi
-
2011/06/28
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Hongsheng Zhao
-
2011/06/28
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
jia chen
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2011/06/28
[Pw_forum] Which coordinates of K point should be used, referencing to reciprocal CONVENTIONAL vectors or reciprocal PRIMITIVE vectors?
Hongsheng Zhao
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2011/06/28
[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.
Hongsheng Zhao
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2011/06/28
[Pw_forum] Pw_forum Digest, Vol 48, Issue 71
Paolo Giannozzi
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2011/06/28
[Pw_forum] Pw_forum Digest, Vol 48, Issue 71
Nicola Marzari
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2011/06/28
[Pw_forum] including vdwl interactions during phonon calculations
Vikas Varshney
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2011/06/28
[Pw_forum] Pw_forum Digest, Vol 48, Issue 71
Deyu Lu
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2011/06/28
[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.
jia chen
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2011/06/28
[Pw_forum] The issue of k-points in CARTESIAN coordinates obtained by XCrySDen-1.5.24.
Hongsheng Zhao
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2011/06/28
[Pw_forum] oxygen pseudopotential in tio2
Paolo Giannozzi
-
2011/06/28
[Pw_forum] Convergence with respect to ecutwfc
Paolo Giannozzi
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2011/06/28
[Pw_forum] q not allowed while using q2r.x
GAO Zhe
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2011/06/28
[Pw_forum] Convergence with respect to ecutwfc
GAO Zhe
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2011/06/28
[Pw_forum] phonon calculation
Mohammad Saghayezhian
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2011/06/28
[Pw_forum] oxygen pseudopotential in tio2
Nicola Marzari
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2011/06/28
[Pw_forum] oxygen pseudopotential in tio2
Paolo Giannozzi
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2011/06/27
[Pw_forum] oxygen pseudopotential in tio2
Deyu Lu
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2011/06/27
[Pw_forum] Pw_forum Digest, Vol 48, Issue 68
Brad Malone
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2011/06/27
[Pw_forum] including vdwl interactions during phonon calculations
Stefano de Gironcoli
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2011/06/27
[Pw_forum] including vdwl interactions during phonon calculations
Vikas Varshney
-
2011/06/27
[Pw_forum] Too many r-vectors?
Eric Germaneau
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2011/06/27
[Pw_forum] (no subject)
yuva rani
-
2011/06/27
[Pw_forum] q not allowed while using q2r.x
Stefano Baroni
-
2011/06/27
[Pw_forum] Convergence of imaginary modes
Stefano Baroni
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2011/06/27
[Pw_forum] Plotting KS wavefunctions in real space
Omololu Akin-Ojo
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2011/06/27
[Pw_forum] Plotting KS wavefunctions in real space
Prasenjit Ghosh
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2011/06/27
[Pw_forum] Clarification of a confusion related to q vector specifications in ph.x
Vikas Varshney
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2011/06/27
[Pw_forum] Plotting KS wavefunctions in real space
Omololu Akin-Ojo
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2011/06/27
[Pw_forum] Too many r-vectors?
Eric Germaneau
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2011/06/27
[Pw_forum] cp + wannier dynamics ---> Segmentationfault
Paolo Giannozzi
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2011/06/27
[Pw_forum] Pw_forum Digest, Vol 48, Issue 67
Roberto Scipioni
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2011/06/26
[Pw_forum] q not allowed while using q2r.x
Paolo Giannozzi
-
2011/06/26
[Pw_forum] esm and phonons
Paolo Giannozzi
-
2011/06/26
[Pw_forum] cp + wannier dynamics ---> Segmentation fault
Paolo Giannozzi
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2011/06/26
[Pw_forum] ibrav and celldm(4)
Paolo Giannozzi
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2011/06/26
[Pw_forum] -rsh error in phonon calculation
Paolo Giannozzi
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2011/06/26
[Pw_forum] Convergence of imaginary modes
Brad Malone
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2011/06/26
[Pw_forum] Too many r-vectors?
Stefano de Gironcoli
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2011/06/26
[Pw_forum] Convergence with respect to ecutwfc
priyanka goud
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2011/06/26
[Pw_forum] how to choose ibrav
Huiqun Zhou
-
2011/06/26
[Pw_forum] Convergence of imaginary modes
Nicola Marzari
-
2011/06/26
[Pw_forum] Convergence of imaginary modes
Brad Malone
-
2011/06/26
[Pw_forum] Clarification of a confusion related to q vector specifications in ph.x
Stefano de Gironcoli
-
2011/06/26
[Pw_forum] -rsh error in phonon calculation
Mohammad Saghayezhian
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2011/06/25
[Pw_forum] ibrav and celldm(4)
Abolore Musari
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2011/06/25
[Pw_forum] Constraints
yuva rani
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2011/06/25
[Pw_forum] cp + wannier dynamics ---> Segmentation fault
Paolo Giannozzi
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2011/06/25
[Pw_forum] how to choose ibrav
Paolo Giannozzi
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2011/06/25
[Pw_forum] how to choose ibrav
tian kong
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2011/06/25
[Pw_forum] cp + wannier dynamics ---> Segmentation fault
Roberto Scipioni
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2011/06/25
[Pw_forum] init_london Error
Paolo Giannozzi
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2011/06/25
[Pw_forum] exctracting data from evc.dat
Andrea Ferretti
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2011/06/25
[Pw_forum] Help for a NC PS for Zn
Nicola Marzari
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2011/06/25
[Pw_forum] Help for a NC PS for Zn
Mahdi Mirnezhad
-
2011/06/25
[Pw_forum] exctracting data from evc.dat
ar_m...@libero.it
-
2011/06/25
[Pw_forum] Clarification of a confusion related to q vector specifications in ph.x
Paolo Giannozzi
-
2011/06/25
[Pw_forum] About the naming rule for k points.
Gabriele Sclauzero
-
2011/06/24
[Pw_forum] Could calculate the structure of high temperature?
lucking-pine
-
2011/06/24
[Pw_forum] Clarification of a confusion related to q vector specifications in ph.x
Vikas Varshney
-
2011/06/24
[Pw_forum] init_london Error
Vikas Varshney
-
2011/06/24
[Pw_forum] About the naming rule for k points.
Lorenzo Paulatto
-
2011/06/24
[Pw_forum] About the naming rule for k points.
Hongsheng Zhao
-
2011/06/24
[Pw_forum] About the naming rule for k points.
Lars Matthes
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2011/06/24
[Pw_forum] Compute the distance between two point in reciprocal lattice.
Hongsheng Zhao
-
2011/06/24
[Pw_forum] Compute the distance between two point in reciprocal lattice.
Hongsheng Zhao
-
2011/06/24
[Pw_forum] About the naming rule for k points.
Hongsheng Zhao
-
2011/06/24
[Pw_forum] Could calculate the structure of high temperature?
Stefano Baroni
-
2011/06/24
[Pw_forum] NEB: enexpected number of dimensons in ngg
Egbert Barnard