[Pw_forum] Generation of H and O GIPAW PP

2012-08-28 Thread jérôme cuny
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[Pw_forum] kohen -sham orbitals ortogonality and ortonormality

2012-08-28 Thread naz...@iasbs.ac.ir
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[Pw_forum] kohen -sham orbitals ortogonality and ortonormality

2012-08-28 Thread Alexey Akimov
Dear Fariba, The Kohn-Sham (please, not kohen) orbitals produced by pp.x are not orthonormalized in general, because of the pseudo-potentials and projection techniques (PAW). However, practically, you may safely assume they are orthogonal and almost normalized (self-overlaps are not far from 1

[Pw_forum] Generation of H and O GIPAW PP

2012-08-28 Thread Davide Ceresoli
Dear J?r?me, the two output files you attached do not show large differences, The core contribution is only for oxygen, in both cases. What can lead to wrong/inaccurate results is the linear dependence between GIPAW projectors (in your "not-good" calculation). Moreover, I strongly advise to g

[Pw_forum] differences in vdW_kernel_table

2012-08-28 Thread Paolo Giannozzi
On Thu, 2012-08-23 at 18:34 +0200, Eduardo Ariel Menendez Proupin wrote: > I generated the file vdW_kernel_table with version 5.0.1 and it is different > from the file coming with the 4.3.2. Should they be different ? they shouldn't, but apparently the kernel is given by an integral that is nume

[Pw_forum] Join to group , confirmation #

2012-08-28 Thread Saeedeh S Ravandi
Hi , -- Best Regards, Saeedeh Ravandi

[Pw_forum] Question about InAs

2012-08-28 Thread Saeedeh S Ravandi
Hi , I am trying to see InAs band structure Hybride fucntions: What I have done is using these pseudos; In.pbe-d-rrkjus.UPF and As.pbe-n-van.UPF and have automatic 24x24x24 k-points in my scf calculation and try to see band structure , what I found is not resealable. Do you have any idea , how

[Pw_forum] Generation of H and O GIPAW PP

2012-08-28 Thread jérôme cuny
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[Pw_forum] pseudopotential for Sodium

2012-08-28 Thread Yue-Wen Fang
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[Pw_forum] pseudopotential for Sodium

2012-08-28 Thread Ananya Mondal
Hi Gironcoli & Fang, Thanks for your reply. I am facing some problem to generate the PP from the atomic code. here is my inputs. pseudotype=1 &input title='Na', zed=11.0, rel=1, config='[Ne] 3s1 3p0 3d-2', iswitch=3, dft='PBE' / &inputp pseudotype=1, file_pseudopw='Na.pbe-tm.UPF',

[Pw_forum] pseudopotential for Sodium

2012-08-28 Thread Stefano de Gironcoli
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[Pw_forum] pseudopotential for Vdw

2012-08-28 Thread bf azi
Hi Dear all In calculation of Van der waals interaction , Which kind of pseudopotential is better (GGA or LDA)? Bani Adam Faculty of Science Egypt