[Pw_forum] WFC convergence in NEB calculation

J K wrote: >> What else could one try, to get the wfc somehow converged? Paolo Giannozzi wrote: >hard to say (especially withouth the ouput). Are you sure that spin >polarization >is not a source of trouble close to the transition state? I have not tried this up to now, because i would

[Pw_forum] Atomic rho

On Mon, 13 Oct 2008, Leonardo Matheus wrote: LM> Hello, hello leonardo, LM> I'm trying to calculate Hirshfeld charges as a postprocess. To do so, LM> I need to obtain the atomic rho for each atom, in real space. I've LM> seen that "atomic_rho.f90" calculates the total rho as a superposition LM>

[Pw_forum] Atomic rho

Hello, I'm trying to calculate Hirshfeld charges as a postprocess. To do so, I need to obtain the atomic rho for each atom, in real space. I've seen that "atomic_rho.f90" calculates the total rho as a superposition of the individual atomic ones, obtained from the pseudopotentials. But I couldn't

[Pw_forum] String method example?

On Mon, 13 Oct 2008, Nguyen Ngoc Ha wrote: NNH> It's a reaction H2+H = H+H2, the reaction chosen to be test but please note that phase_space = coarse-grained. NNH> > Why are you fixing the middle atom? I believe in this NNH> > example you don't NNH> > need to fix any atom (I assume its a

[Pw_forum] XCRYSDEN problem readinf PW4 output

On Mon, 2008-10-13 at 10:03 +0200, Marcello Rosini wrote: > Hi everybody, > I had a problem with xcrysden when reading the output of a pw 4.* > relaxation. The problem is that in the output also the fixed flags of > the atom coordinates are present, while it was not so in the previous >

[Pw_forum] On making a *.axsf file with XCrySDen

On Sun, 2008-10-12 at 16:56 -0700, Paul M. Grant wrote: > How does one make an animated axsf file using XCrySDen directly? For > example, suppose I want save in an axsf file the animation of an > isosurface of charge density moving through a given unit cell. The *.axsf file is meant for

[Pw_forum] On making a *.axsf file with XCrySDen

On Mon, 13 Oct 2008, Paul M. Grant wrote: PG> Thanks, again, Axel. PG> PG> You probably know ImageMagick can be incorporated into XCrySDen, along with PG> the "animation tools" Whirlgif and mpeg_encode. However, the latter two PG> will not be "raised" by XCrySDen unless the file type is axsf.

[Pw_forum] Getting DOS at Fermi Energy

On Mon, 13 Oct 2008, Paul M. Grant wrote: paul, PG> To begin with, let me see if I understand some of the basics of the *.save PG> folders: PG> 1. pw.x with the scf option saves the scf charge density and spin data in PG> two binaries named charge-density.dat and spin-polarization.dat (is there

[Pw_forum] WFC convergence in NEB calculation

On Mon, 13 Oct 2008, Janos Kiss wrote: hi janos, JK> I was also concerned about this aspect, but when i did a quick and JK> rough test calculation, the wfc convergence was not particularly better, and JK> one SCF step took a lot longer time. Therefore, i just killed it impatiently JK> iirc.

[Pw_forum] On making a *.axsf file with XCrySDen

On Mon, Oct 13, 2008 at 12:53 AM, Paul M. Grant wrote: > Axel, thanks for getting back on this. Let me think about your suggestion > and see what others have to comment as well. > > Reflecting on "animation" in general a little more, I wonder if there's a > Linux screen capture tool available

[Pw_forum] String method example?

Here is my input calculation = 'smd' , restart_mode = 'from_scratch' , outdir = '/home/hthp/Desktop/TMP/' , pseudo_dir = '/home/hthp/Desktop/QUANTUM/espresso-4.0.2/pseudo/' , prefix = 'H2+H' , /

[Pw_forum] String method example?

On Oct 13, 2008, at 16:15 , Nguyen Ngoc Ha wrote: > ATOMIC_POSITIONS angstrom > first_image > H -2.4165926530.00.01 0 0 > H 0.00.00.00 0 0 > H 0.8243343410.00.01 0 0 >

[Pw_forum] WFC convergence in NEB calculation

On Oct 10, 2008, at 19:15 , Janos Kiss wrote: > Is this behavior completely normal in an NEB calculation with > PWSCF, or this > is an issue with my particular system/setup only? the latter you say, and a bit of the former as well: your particular system seems to be a nasty one, and NEB

[Pw_forum] scf-convergence

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[Pw_forum] k-point grids...and all that

On Oct 13, 2008, at 6:37 , Paul M. Grant wrote: > [...] the method used to calculate the mesh used for the > aluminum example of epsilon.x is unclear (at least to me). which aluminum example of epsilon.x you are referring to? Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via

[Pw_forum] On making a *.axsf file with XCrySDen

Thanks, again, Axel. You probably know ImageMagick can be incorporated into XCrySDen, along with the "animation tools" Whirlgif and mpeg_encode. However, the latter two will not be "raised" by XCrySDen unless the file type is axsf. You're suggestion to use ImageMagick is a good one and I'll

[Pw_forum] Getting DOS at Fermi Energy

Look in the PH directory and not PW or PP? How obvious! Should'a thought about that myself (just kidding, ;-)! I knew that e-p calculations produced a table of N(Ef) as a function of broadening parameter, but figured that route was even more clumsy than the ones I've been pursuing...and anyway,

[Pw_forum] Bug in axsf generation?

Gladly, this is my third attempt at posting this reply, I cannot paste the .axsf file or attach it, because its too large. The message bounces back to me with a "moderator approval pending" message. I think approval is still pending, so I apologize for making you download the file from a 3rd

[Pw_forum] On making a *.axsf file with XCrySDen

On Sun, 12 Oct 2008, Paul M. Grant wrote: paul, PG> Axel, thanks for getting back on this. Let me think about your suggestion PG> and see what others have to comment as well. it is actually quite difficult to give a recommendation, since everybody uses a different nomenclature when it comes

[Pw_forum] Getting DOS at Fermi Energy

On Oct 13, 2008, at 1:47 , Paul M. Grant wrote: > There must be an easier way to get the density-of-states at the > Fermi level > I think that the simplest way is to use function dos_ef, in PH/elphon.f90 P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100

[Pw_forum] XCRYSDEN problem readinf PW4 output

Hi everybody, I had a problem with xcrysden when reading the output of a pw 4.* relaxation. The problem is that in the output also the fixed flags of the atom coordinates are present, while it was not so in the previous versions. I modified few lines in the source code, in order to make

[Pw_forum] About LDA+U

;* > *>* Wang > *>* ** > *>* > * > > ___ > 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/20081013/a9fbd325/attachment.htm

[Pw_forum] String method example?

Dear PWscf users, I like using SMD and Metadynamics to investigate free energy suface (That implemented in PWscf code) but I see there are so few of examples for SMD. For testing purpose only with phase_space = 'coarse-grained', I'm still failed. Here is my input: ...