[Pw_forum] different born effective charges of symmetry related atom

2011-05-29 Thread mayank gupta
Hi Dear QE Users I have a doubt regarding the Born effective charges. I am doing phonon calculation of ZrP2O7 (cubic structure). The wyckoff site of Zr , P and two different kind of oxygen O1 and O2 are 4a, 8c, 24d and 4b respectively. The calculated born effective charges are same for all Z

[Pw_forum] NEB error: unexpected dimension in ngg

2011-05-29 Thread Paolo Giannozzi
On May 28, 2011, at 10:35 , Egbert Barnard wrote: > I am performing a NEB calculation on a Fe-S system and > after the calculation has run for a few hours I get the following > error. > > task #22 > from igk_l2g_kdip : error # 1 > unexpected dimension in ngg funn

[Pw_forum] problem on phonon

2011-05-29 Thread bhabya sahoo
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[Pw_forum] problem on phonon

2011-05-29 Thread bhabya sahoo
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[Pw_forum] phonon free energy

2011-05-29 Thread bhabya sahoo
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[Pw_forum] phonon free energy

2011-05-29 Thread Stefano de Gironcoli
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[Pw_forum] enthalpy in damped dynamic

2011-05-29 Thread Stefano de Gironcoli
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[Pw_forum] installing QE

2011-05-29 Thread vicky singh
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[Pw_forum] sumpdos.x

2011-05-29 Thread shu xu
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[Pw_forum] sumpdos.x

2011-05-29 Thread Farzad Molani
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