ombay, India
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professor Paolo Giannozzi and Dear L.Harper-san
Hi,
I appreciate for professor Paolo Giannozzi answer and Dear L.Harper-san
for your question. I have same problem when I wanted to calculated
twisted bilayer graphene there is 76 atoms is one unit cell. I just
would like to know that after
Is
ATOMIC_POSITIONS {crystal}
-0.54104 -0.54104 0.002714087
0.6 -0.54104 0.002714087
0.87437 0.87437 0.002714087
0.6 0.87437 0.002714087
-0.54104 0.6 0.002714087
0.87437 0.6
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Hello everyone!
I have kind a silly question but I can't figure it out. So I apologize
in advance, if I'm asking stupid things.
I have structure I want to relax and then do electron-phonon
calculation. But after relaxation I get negative coordinates and that (I
think cause) some really small
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Quick and dirty fix: comment out the line
call errore('stres_hub',' non-symmetric stress contribution',1)
in PW/src/stres_hub.f90, recompile, check what happens. The printout
shows a rather small nonsymmetric component of the stress tensor
(it might be due to incomplete scf convergence, butn
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