[Pw_forum] SCF run not converging

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Wed Dec 14 15:54:47 CET 2016

On Wednesday, 14 December 2016 19:49:28 CET sayan chaudhuri wrote:
> It is in the second mail in this thread. Mr. Lorenzo Paulatto said the
> problem may be because the unit cell is too small.

I cannot say for sure it is too small, for sure it does look quite small to 
me... An its density is 33 g/cm^3 which is 4 times that of Iron or Tin, 5 
times that of Antimonium and 7 times that of Titanium. So unless you just 
predicted a new super-dense alloy, there is a problem with your input..

The solution is easy: check you geometry	


Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
23-24/4é16 Boîte courrier 115, 
4 place Jussieu 75252 Paris Cédex 05

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