[Pw_forum] problem with ibrav=13 again

one possibility cound be to use ibrav=0 and then provide the bravais lattice vector as required by your cell via the CELL_PARAMETERS card... Hope this helps stefano hania djani-ait aissa wrote: > thanks for reply, > actually, the problem is that the data collected by neutron > diffraction gives

[Pw_forum] problem with ibrav=13 again

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[Pw_forum] problem with ibrav=13 again

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[Pw_forum] any published work on Na and Cs

> Mahmoud Payami wrote: > > > Was my question highly trivial/non-trivial for the community? > > or maybe nobody knows about Cs and Na surfaces. I don't. > > Paolo Ciao Paolo, Thank you so much. Best regards, Mahmoud > -- > Paolo Giannozzi, Democritos and University o

[Pw_forum] problem with ibrav=13 again

On Wed, 2009-02-04 at 11:23 +, hania djani-ait aissa wrote: > Dear all, > thank you for your quick reply, the structure should look as stacked > multilayers of Bi2O2 slabs and perovskites ones along a-axis. i will > use the latest version of Xcrysden and check if the problem still > persist. h

[Pw_forum] problem with ibrav=13 again

On Wed, 2009-02-04 at 10:42 +, hania djani-ait aissa wrote: > Dear all, > i am doing calculation on C2/m monoclinic base centered structure. > Infortunately, things don't work;no symmetry in the output and weird > structure viewed bu Xcrysden. As for the xcrysden, it is important to use 1.5.*

[Pw_forum] problem with ibrav=13 again

hania djani-ait aissa wrote: > Dear all, > i am doing calculation on C2/m monoclinic base centered structure. > Infortunately, things don't work;no symmetry in the output and weird > structure viewed bu Xcrysden.I checked the coordinates with an other > code (Wien2k) where everything seemed to

[Pw_forum] problem with ibrav=13 again

hania djani-ait aissa wrote: > I checked the coordinates with an other code (Wien2k) > where everything seemed, to go well, giving the exact > number of symmetry operations and the expected structure which demonstrates nothing, since it is not obvious that Wien2k and Q-E use the same conventio

[Pw_forum] problem with ibrav=13 again

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[Pw_forum] problem with ibrav=13 again

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[Pw_forum] how to convert pseudopotential

mohaddeseh abbasnejad wrote: > Could you please tell me which command I should use in order to convert > a pp.data file written in the format of CASINO into a UPF file casino2upf.x > I attempted so much but I couldn't. > It wants the number of wavefunction *files* that are using and I don't >

[Pw_forum] any published work on Na and Cs

Mahmoud Payami wrote: > Was my question highly trivial/non-trivial for the community? or maybe nobody knows about Cs and Na surfaces. I don't. Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Apologies

Hi to all in the list(s) Due to an error, a message from my account was sent to all my contacts regarding an invitation to join a social network called bebo. Please ignore it and apologies for the inconvenience, and keep the good work Lucas