[Pw_forum] pwcond-problem with linear system
Dear all, I am running a pwcond program for system made of Al electrodes and vaccum (> 10 angstrom) in between. Even for such a large vaccum I get nonzero values (10e-1 to 10e-4) of transmission coefficient (T) at higher energies (> 2 eV +Ef). for energies < 2 eV, T become almost zero. After 0.8 eV +Ef energy the program got terminated giving error: error # 5411 problems with the linear system. What might be a source of error in my case? Can I substract this contribution of leads from the T values I got for electrode-molecule-electrode system to get accurate T in case of molecule attached to electrodes? The other question is little sidelined. Why Al is not used as electrode in most of the studies? In other words, what are the drawbacks of using Al as an electrode? regards Sagar Ambavale PhD student M.S. University of Baroda India See the Webs breaking stories, chosen by people like you. Check out Yahoo! Buzz. http://in.buzz.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090722/ea59c218/attachment.htm
[Pw_forum] correction to functional.f90 (4.1): optx identified as a meta-GGA functional
Hi,
Line 399 of functional.f90:
ismeta = (igcx == 7) .or. (igcx == 6 )
should be changed to
ismeta = (igcx == 7)
That is, the OPTX functional was flagged as a meta-GGA.
I noticed this while trying to generate a pseudopotential
with ld1.x using the OLYP functional (input key "olyp").
By the way, the following comment is written in functional.90.
! "olyp" = "nox+lyp+optx+blyp"!!! UNTESTED !!!
Does this mean, simply, that the olyp shortname is not well tested?
or something else?
By the way, I noticed that the keyword "blyp" is used for designating
both the blyp XC functional and the lyp gradient correction to
correlation. This perhaps explains that the following error message
from set_dft_value : error # 1
two conflicting matching values
was issued when I tried to specify the olyp functional as follows:
'nox-lyp-optx-blyp'
This is a guess based on the presence of Line 261:
if (matches ('BLYP', dftout) ) call set_dft_value (igcx, 1)
Finally, I've inserted the following lines in the subroutine dft_name(),
Line 609:
else if (iexch_==0.and.icorr_==3.and.igcx_==6.and.igcc_==3) then
shortname_ = 'OLYP'
Best regards,
Max
--
***
Latevi Max LAWSON DAKU
Departement de chimie physique
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet
CH-1211 Geneve 4
Switzerland
Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
***
[Pw_forum] Compilation using -DEXX
snd2mra at yahoo.com wrote: > Hello, >I am compiling the recent version of pwscf 4.1 to perform calculations > using the PBE0 functional. I have this doubt. Do I have to include the > '-DEXX' both in DFLAGS and CPPFLAGS ? The details given in the examples > folder suggest us to add this to just DFLAGS. > > Thank you. > > - Madan Mithra > > > as you may see from this line in the make.sys you find in your QE top directory CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS) DFLAGS are included in the preproceccing flags CPPFLAGS Giovanni -- Dr. Giovanni Cantele Coherentia CNR-INFM and Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario di Monte S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Fax: +39 081 676346 E-mail: giovanni.cantele at cnr.it giovanni.cantele at na.infn.it Web: http://people.na.infn.it/~cantele Research Group: http://www.nanomat.unina.it Skype contact: giocan74
[Pw_forum] pwcond-problem with linear system
Dear Sagar, The error 'Problems with the linear system' generally gets removed if you change 'ecut2d' parameter, which is the 2D energy cutoff and determines how many plane waves would you have in your calculation. I am guessing that the other problem is also coming from energy convergence. I suggest to check that. -Manoj On Wed, 22 Jul 2009, ambavale sagar wrote: > Dear all, I am running a pwcond program for system made of Al electrodes and vaccum (> 10 angstrom) in between. Even for such a large vaccum I get nonzero values (10e-1 to 10e-4) of transmission coefficient (T) at higher energies (> 2 eV +Ef). for energies < 2 eV, T become almost zero. After 0.8 eV +Ef energy the program got terminated giving error: error # 5411 problems with the linear system. What might be a source of error in my case? Can I substract this contribution of leads from the T values I got for electrode-molecule-electrode system to get accurate T in case of molecule attached to electrodes? The other question is little sidelined. Why Al is not used as electrode in most of the studies? In other words, what are the drawbacks of using Al as an electrode? regards Sagar Ambavale PhD student M.S. University of Baroda India See the Webs breaking stories, chosen by people like you. Check out Yahoo! Buzz. http://in.buzz.yahoo.com/
[Pw_forum] about U
Dear matteo I want to compute the value of U,in the paper PRB 71, 035105 (2005),the Eq.(18),(19),but I don't know how to built the matrices \chi and \chi_0,I want to built the matrices manually instead of programe pack like your example. And how do I extract the the date from the out file of unperturbed self-consistent calculation and the files of perturbed calculations(like pert-0.1.out ,pert-0.2.out and so on ) to construct the matrices of \chi and \chi_0 as in Eq.(18) ? Beat regards Q J Wang XiangTan University -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090722/e463b00a/attachment.htm
[Pw_forum] Compilation using -DEXX
Hello, I am compiling the recent version of pwscf 4.1 to perform calculations using the PBE0 functional. I have this doubt. Do I have to include the '-DEXX' both in DFLAGS and CPPFLAGS ? The details given in the examples folder suggest us to add this to just DFLAGS. Thank you. - Madan Mithra Madan Mithra .L.M Senior Research Fellow Dept.of Physics Indian Institute of Science Bangalore - 560 012 INDIA . e-mail : mit at physics.iisc.ernet.in : snd2mra at yahoo.com Phone : 91-80-22932313(Lab) FAX: (080) 360 2602 -
