[Pw_forum] (no subject)

On 6/27/11, yuva rani wrote: > Sir I have just started working with quantum espresso. I am > constructing a aluminium layer with 112 atom - 2 layers. I relaxed the > structure obtaininga negative energy. But for the same parameters the > SCF calculation has energy in terms of positive values. Whet

[Pw_forum] About q2r.x problem

lar Sciences(IAMS), lab503 No. 1, Roosevelt Rd., Sec. 4, Taipei, 10617, Taiwan Tel: 886-2-2362-0212 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110703/694d2709/attachment.htm

[Pw_forum] 回复： Re: libmkl_intel_lp64 (QE 4.2 vs 4.3)

Masoud, While you used generic BLAS/LAPACK libraries when you compiled your qe 4.2, you were using MKL in compiling qe 4.3.1. But the compiler never found where the MKL libraries are. How did you set the environment for MKL? You should "source" the mklvarsem64t.sh in .bashrc or .bash_profile as b

[Pw_forum] charged defect in a unit cell

On 07/01/2011 05:19 PM, Giuseppe Mattioli wrote: > Dear Tram Bui > First, you may want to carefully read the following paper: > > Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004) Should be J. Appl. Phys. 95, 3851 (2004). Best -- Hongsheng Zhao School of Physics and Electrical

[Pw_forum] switch the direction of electric field

on this problem. -- Best regards Q.J.Wang XiangTan University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110703/12a0754a/attachment.htm