[Pw_forum] software to draw phonon spectra for windows
Cygwin + gnuplot is a good choice~ Or, you can use the OriginLab or QtiPlot demo version. At 2011-12-14 04:10:04,"Liwei Geng" wrote: Dear all, Could anyone please suggest me some free software to draw phonon spectra under windows XP systems? Great thanks! Best regards, Liwei -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/1822d1d7/attachment.htm
[Pw_forum] Dear Dr. Sclauzero,
Dear Dr. Chan-Woo, you should post such question on the Forum. Also other QE developers or users could give a useful reply and take part to the discussion, or just be interested in it because experiencing a similar problem. Last but not least, me, like many other users and developers, have chosen to give their contribution to the whole community of QE users through the Forum. In my opinion, it's not fair to address these people with private messages asking for help, as if they were "help-desks". Briefly, I think that your problem stems exactly from that fix which I proposed and is now included in the latest PWscf version. That fix will actually introduce a problem if the atomic wave function which you want to use for making projections have zero occupations. I thought that this would never be the case, but probably one should not exclude it a priori. A further problem arises if you generate such a pseudopotential (Ce with zero 4f occupation) and want to use it for making the LDA+U projections on the empty states, since the LD1 code usually saves in the PP file only the wavefunctions with nonzero occupations. First, you should check if you PP has the 4f wavefunctions. If it does, you can remove the check upf(nt)%oc(n) > 0.D0 as a quick fix. If not, then you need to regenerate the PP. Regards, GS Il giorno 13/dic/2011, alle ore 20.42, Chan-Woo Lee ha scritto: > Dear Dr. Sclauzero: > > May be I sent email to your old email address. > > Please find forwarded email and thank you in advance! > > Sincerely, > > Chan-Woo > > P.S. One quick question. Did you happen to get the answer about > http://www.democritos.it/pipermail/pw_forum/2010-July/017622.html ? As you > see from my Ce.upf, in initial configuration, 4f is empty. I did it > intentionally as I generated the psp for oxide applications (CeO2, Ce2O3, > etc) ? Is it safe to make modification from the link? > > > > From: Chan-Woo Lee [mailto:leechanw at sas.upenn.edu] > Sent: Tuesday, December 13, 2011 11:10 AM > To: 'sclauzer at sissa.it' > Cc: leechanw at sas.upenn.edu > Subject: Dear Dr. Sclauzero, > > Dear Dr. Gabriele Sclauzero, > > Hello, my name is Chan-Woo Lee, working at Chemistry department of UPenn as a > postoc. I email you as I saw a lot of your posts on PW_Forum about DFT+U. It > looks like I have similar issue with Jia Chen, > http://www.democritos.it/pipermail/pw_forum/2010-July/017602.html . > > My problem is that in applying U to Ce (in CeO2), I got somewhat weird > occupation matrix (both in Cerium oxide and single Ce atom in a box). > > Anyway, if you don?t mind, may I ask your help on my problem? If yes, I will > email you with Ce.upf, output file, and input file. > > Thank you in advance and it will be VERY helpful for me to fix my problem if > you can provide me some advice on the problem. > > > > Sincerely, > > Chan-Woo > > > > > > > > --- > Chan-Woo Lee, Ph.D. > Postdoctoral Research Associate > > Room 265 > Department of Chemistry > University of Pennsylvania > 231 South 34th Street > Philadelphia, PA 19104-6323 > Phone: 1-215-898-3564 (Office) > Email: leechanw at sas.upenn.edu > > ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/eb9f822d/attachment.htm
[Pw_forum] 1D systems
Dear QE users, I used QE to calculate the wave functins of several types of?carbon nanotubes. To simulate the 1D nature of this system I used?cell parameters such that two of the?lattice displacement vectors are much larger than the other one. However this choice lead to?a reciprocal space with two very small vectors?and so?to a very large number of plane waves in the basis set, ecut being fixed. I need to reduce the number of plane waves as?much as possible.?I tried to make different runs?using different lengths for the?two?"irrelevant"?vectors and I found that decreasing this lenght decreases the total energy. However I don't think that the total energy is the good parameter to look at in my case, because the decreasing of the total energy can be due to the interaction between the replica of the system that I want to be zero. So I need a criterion to find the best configuration. Can anyone help me? Thank you. Michele Pisarra, PhD Student, Dipartimento di Fisica, Universit? della Calabria Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/e76a40ce/attachment-0001.htm
[Pw_forum] from cdiaghg : error # 2012 diagonalization (ZHEGV*) failed
I tried to run QE but the followinhg error is happening:
%%%
task # 0
from : error # 2012
diagonalization (ZHEGV*) failed
%%%
My input follows below. The atomic positions were cut, because they are
long and were checked with XCrysDen. I am trying to model an apatite.I
did some tests suggested on user manual (cdiaghg error), but I cannot
figure out where my problem is, but I think it is with the
pseudo-potentials. If someone could a point some direction, I would be
grateful,
With best regards,
Pedro Moreira
Material Science pos-doc
State University of Campinas, Brazil
&control
calculation='relax',
restart_mode='from_scratch',
pseudo_dir = '/home/des01/dekoning/pmoreira/espresso-4.3.2/pseudo/',
outdir='/home/des01/dekoning/pmoreira/espresso-4.3.2/tmp/',
prefix='apatite',
tprnfor = .true.,
tstress = .true.,
verbosity = 'high',
etot_conv_thr = 3.50e-5,
forc_conv_thr = 2.50e-4
/
&system
ibrav = 4,
celldm(1) = 18.864,
celldm(3) = 0.7295,
nat = 352, ntyp = 4,
nosym = .true.,
ecutwfc = 52.0, ecutrho = 600.0,
occupations = 'smearing',
smearing = 'gaussian',
degauss = 0.07,
/
&electrons
diagonalization = 'cg',
conv_thr = 1.0e-8,
/
&ions
/
ATOMIC_SPECIES
P 30.9738 P.pbe-n-van.UPF
Ca 40.0780 Ca.pbe-nsp-van.UPF
O 15.9994 O.pbe-van_bm.UPF
H 1.00794 H.pbe-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
.
.
.
K_POINTS automatic
6 4 6 0 0 0
[Pw_forum] Hybrid functional pressure
Dear QE users, As it's written in README file of EXX_examples directory, corresponding formula of stress calculation using hybrid functionals have not yet been coded in quantum espresso. But by choosing "tstress = .true." in scf input file, there is a value for stress in scf output file. My question is, is it reliable ? Yours S.A
[Pw_forum] Hybrid functional pressure
On Wed, Dec 14, 2011 at 12:34 PM, Azadi, Sam wrote: > Dear QE users, > > As it's written in README file of EXX_examples directory, corresponding > formula of stress calculation > using hybrid functionals have not yet been coded in quantum espresso. > But by choosing "tstress = .true." in scf input file, there is a value for > stress in scf output file. > My question is, is it reliable ? how can it be, if the exact exchange contribution is missing? axel. > > Yours > S.A > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] md simulation
i am a new user of quantum espresso i want to the cp molecular dyanamics to study some materials having solid to liquid transition but i donot know how to represent supercell of any structure and how to calculate the T/P graph for a liquid system is there any reference available to know more about the simulation and making supercell for different systems Bd SAHOO BARC MUMBAI -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/085291ef/attachment.htm
[Pw_forum] 1D systems
Dear Michele, I think what you are doing is (generally speaking) correct. Having the two in-plane lattice vectors larger than the diameter of the tube would allow for some "vacuum" between neighboring periodic images of our tube, so as to simulate to some extent an isolated tube. This is what is called the "supercell" technique. Note that the physical parameter to monitor is the ratio between the distance between neighboring tubes (i.e. the length of the in-plane lattice vectors) and the diameter of the tube, *NOT* the length of the lattice vector parallel to the cube. As a general rule, you should check the convergence of the physical quantity you are interested in (be it the total energy, some orbital energies, some other physical properties ...) with respect to the inter-tube distance. The total energy, in particular, *HAS* to converge. If it does not, this means that you are doing something different from what you have described (and, probably, from what you think you are doing ...). If 1 day of careful inspection of the input data and of the results, plus discussions with your peers and supervisor(s) does not produce any results, you may want to consider reverting to us with some more details on what is going on ... HTH - Stefano B On Dec 14, 2011, at 2:07 PM, Michele Pisarra wrote: > Dear QE users, > I used QE to calculate the wave functins of several types of carbon > nanotubes. To simulate the 1D nature of this system I used cell parameters > such that two of the lattice displacement vectors are much larger than the > other one. However this choice lead to a reciprocal space with two very small > vectors and so to a very large number of plane waves in the basis set, ecut > being fixed. I need to reduce the number of plane waves as much as possible. > I tried to make different runs using different lengths for the two > "irrelevant" vectors and I found that decreasing this lenght decreases the > total energy. However I don't think that the total energy is the good > parameter to look at in my case, because the decreasing of the total energy > can be due to the interaction between the replica of the system that I want > to be zero. So I need a criterion to find the best configuration. Can anyone > help me? > Thank you. > > Michele Pisarra, PhD Student, > Dipartimento di Fisica, Universit? della Calabria > Via P. Bucci, Cubo 31 C VI piano, 87036, Rende (CS), Italy > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/4175b14b/attachment.htm
[Pw_forum] md simulation
Your question is not specific to to CP, nor to QE. If I were you, I wouldn't dare to tackle any ab-initio calculation of crystal/amorphous melting (a highly non trivial problem), before being sure you understand all the theoretical and practical subtelties, which you learn from a textbook in statistical mechanics (the former) or (classical) computer simulations (the latter). A good starting point may be Frenkel & Smit's "understanding molecular simulations". HTH - SB On Dec 14, 2011, at 6:56 PM, bhabya sahoo wrote: > i am a new user of quantum espresso > i want to the cp molecular dyanamics to study some materials > having solid to liquid transition but i donot know how to represent > supercell of any structure > and how to calculate the T/P graph for a liquid system > > > is there any reference available > to know more about the simulation and making supercell for different systems > > > > > > Bd SAHOO > BARC > MUMBAI > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/01a46a27/attachment-0001.htm
[Pw_forum] Hybrid functional pressure
On Dec 14, 2011, at 18:34 , Azadi, Sam wrote: > As it's written in README file of EXX_examples directory, > corresponding formula of stress calculation using hybrid > functionals have not yet been coded in quantum espresso. I am quite sure they have. The README should be updated P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Hybrid functional pressure
In any event, you can make sure by comparing the result you get with some finite-difference calculations, being aware of the usual caveats about the slow convergence of stress wrt kinetic-energy cutoff. SB On Dec 14, 2011, at 7:35 PM, Paolo Giannozzi wrote: > > On Dec 14, 2011, at 18:34 , Azadi, Sam wrote: > >> As it's written in README file of EXX_examples directory, >> corresponding formula of stress calculation using hybrid >> functionals have not yet been coded in quantum espresso. > > I am quite sure they have. The README should be updated > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/ae424d8a/attachment.htm
[Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation
0 7 0.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.143 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.143 --- Chan-Woo Lee, Ph.D. Department of Chemistry University of Pennsylvania 231 South 34th Street Philadelphia, PA 19104-6323 Phone: 1-215-898-3564 (Office) Email: <mailto:leechanw at sas.upenn.edu> leechanw at sas.upenn.edu / <mailto:cwandtj at gmail.com> cwandtj at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111214/f3815e8a/attachment-0001.htm
