[Pw_forum] Alignment Procedure of Energy level in Different Systems

2010-04-19 Thread 李飞
; email: nnlinh at sissa.it > phone: +39 04 03787 319 > skype: ngoclinh84phys > - > "The physics is theoretical but the fun is real" > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ? ?94? ??? Email:lifei.job at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100419/9c9f1597/attachment-0001.htm

[Pw_forum] phonon calculation for optimized geometry -one subtle confusion

2010-04-19 Thread mohnish pandey
--- > Nguyen Ngoc Linh, PhD Student > c/o: SISSA & CNR-INFM Democritos, >via Beirut 2-4, 34014 Trieste (Italy) > email: nnlinh at sissa.it > phone: +39 04 03787 319 > skype: ngoclinh84phys > - > "The physics is theoretical but the fun is real" > > > > SISSA Webmail https://webmail.sissa.it/ > Powered by SquirrelMail http://www.squirrelmail.org/ > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,4th Year dual degree student, Department of Chemical Engineering, IIT KANPUR 09235721300 - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100419/69117321/attachment.htm

[Pw_forum] A question about MPICH

2010-04-19 Thread Lorenzo Paulatto
Replying to message "[Pw_forum] A question about MPICH" from mohsen modaresi (18/04/10): > but when i run "mpirun -np 2 pw.x -nimage 1 -inp gaaspw.out", When you use "-inp" you don't have to use "<" (input redirector); I don't know if this is the cause of your problem, but for sure it does no

[Pw_forum] question about projwfc.x

2010-04-19 Thread Parwana HABIBI
Hi, I would like to study the character of a surface state in chromium (is it more dz2 or dxy or .. ?), and for that, I've done a projwfc calculation. It gives me on each kpt, each band and the total weight of all the orbitals. What I would like to get is the contribution for each orbital separa

[Pw_forum] (Slightly) different energies based on ordering of atomic positions

2010-04-19 Thread Mike Mehl
Ah. A glitch in the computer architecture, then. Thanks Paolo. On 04/17/2010 08:37 AM, Paolo Giannozzi wrote: > This is what I got on a sp6 (FFT grids are slghtly different, the rest > should be > the same; I used the most recent version). The final steps of > self-consistency > are slightly di

[Pw_forum] question about projwfc.x

2010-04-19 Thread NgocLinh Nguyen
Parwana HABIBI wrote: > Hi, > > I would like to study the character of a surface state in chromium (is > it more dz2 or dxy or .. ?), and for that, I've done a projwfc calculation. > It gives me on each kpt, each band and the total weight of all the orbitals. > Here, I am not clear about what y

[Pw_forum] question about projwfc.x

2010-04-19 Thread Parwana HABIBI
Hi, what I mean is this : 11Cr1121 1 10.239456 1 20.330427 1 30.002564 1 40.0002903697 1 50.0022361365 1 60.0091035384 1 7

[Pw_forum] question about projwfc.x

2010-04-19 Thread Paolo Giannozzi
Parwana HABIBI wrote: > I would like to see the different contributions > of each orbital listed exactly as this, but for each orbital. the output file contains the decomposition of each Kohn-Sham orbital into atomic orbitals P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] (Slightly) different energies based on ordering of atomic positions

2010-04-19 Thread Paolo Giannozzi
Mike Mehl wrote: > Ah. A glitch in the computer architecture, then. maybe, or maybe not: hard to say. Sometimes highly optimized mathematical libraries are also a source of loss of accuracy. P. -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Invitation to connect on LinkedIn

2010-04-19 Thread Lu Deyu
twork. http://www.linkedin.com/e/svp/inv-25/ -- (c) 2010, LinkedIn Corporation -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100419/d9ab684f/attachment.htm

[Pw_forum] A question about MPICH

2010-04-19 Thread mohsen modaresi
___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100419/e0dd232d/attachment.htm

[Pw_forum] A question about MPICH

2010-04-19 Thread Lorenzo Paulatto
Replying to message "Re: [Pw_forum] A question about MPICH" from mohsen modaresi (19/04/10): > Thanks for your reply, But it did'nt work. Have you tried this? http://www.mcs.anl.gov/research/projects/mpi/mpich1/docs/faq.htm#permdenied -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phon