[Pw_forum] vc-relax with diverging SCF error

Stefano, thanks for your response. --- I have played around with the mixing_beta parameter in regards to this problem before. However, I have found that reducing it slightly (to 0.65, 0.5, etc...) causes either incredible changes in pressure or causes the initial SCF cycle to not converge. Keepi

[Pw_forum] vc-relax with diverging SCF error

I think that 22 Ry may be too small for Cu, even with USPP, especially if stress is calculated. try to reduce the mixing_beta. stefano Christopher O'Brien wrote: > PWSCF users: > I have been struggling for quite some time to perform a vc-relax calculation > on a simple system of 96 Cu atoms. I

[Pw_forum] Re [3] : PP-US of Au

On Aug 29, 2010, at 16:18 , reza shidpoor wrote: > 2 ) The RAM of my system is sufficient for 13 atoms (RAM = 8 > Gigabyte DDR3). do not assume that all memory is available. You might be limited to 2Gb, for instance, by the operating system, or by the compiler. > per-process dynamical

[Pw_forum] Re [3] : PP-US of Au

on was done simply !! It didn't converge after 51 iterations, this may be suspicious... > > > Dear Gabriele > > I have almost waste one month because of this problem and I diddnot solve > problem. Perhaps you are not approaching it in the correct way. >

[Pw_forum] Re [3] : PP-US of Au

one month because of this problem and I diddnot solve problem. With regard to 1,2,3 points , Are you agree with me that the source of problem is only and only pseudopotential ? Best wishes. Reza.Shidpour Institute for Nanoscienec and Nanotechnology, Sharif University of Technology (SUT) * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/26126eee/attachment.htm

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[Pw_forum] Praseodymium Pseudopotential(s)

Dear Stefano, Since I have the same interest of generating a PP for an rare-earth element (Yb), if you don't mind, could you send me the input that you used to generate PP for Ce. I am trying to generate a PP for Yb, using QE, but I have failed so far. I would like to look at the input file gene

[Pw_forum] PW_forum registration woes

tten my userid...it used to be Paul M. Grant, but it seems to have recently been changed to w2agz...and also my password! Perhaps someone on the QE administration team can help me out. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipe

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[Pw_forum] vc-relax with diverging SCF error

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[Pw_forum] Re [2]: PP-US of Au

sible that the fault is included from hard/soft ware or parallelism ? Best regards. R.Shidpour SUT -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100829/f51d4cf8/attachment.htm