[Pw_forum] Dynamic polarizability of C60
What is exactly this dynamical polarizability? Does it include the electronic , phonon or both contributions? What are the frequency units (THz, eV? ) in the example 33. tr2_ph=1.0d-14, prefix='ch4', epsil=.true., trans=.false., fpol=.true., amass(1)=12.0107, amass(2)=1.00794, outdir='/home/giannozz/tmp/', fildyn='ch4.dynG', / 0.0 0.0 0.0 FREQUENCIES 2 0.0d0 1.5d0 Best regards eduardo -- Mensaje reenviado -- From: anne etindele <annetind...@yahoo.fr> To: "pw_forum at pwscf.org" Cc: Date: Tue, 17 Jan 2012 16:23:52 + (GMT) Subject: [Pw_forum] Dynamic polarizability of C60 Dear all I am a new user of Quantum espresso (espresso-4.3.1), and I have found that it is possible, as it is done in example 33, to calculate dynamic polarizability of molecules using pw.x and ph.x. I am interested on the description of properties of C60 complex. I tried to modify the script of example 33 in order to get its dynamic polarizability but I couldn't even run self consistent calculation as the code signals "MPI abort..". -- Eduardo Menendez Proupin Departamento de Qu?mica Fisica Aplicada Facultad de Ciencias Universidad Aut?noma de Madrid 28049 Madrid, Spain Phone: +34 91 497 6706 On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/425bc2a1/attachment.htm
[Pw_forum] vibrational energy
On Tue, Jan 17, 2012 at 8:34 PM, bhabya sahoo wrote: > i am using espresso > i am calculating vibrational energy of hcp and bcc phase > by QHA code > i have got for both the phases. when i am comparing gibbs free energy for > both phases > i have to add cold energy of the respective phases > so weather the vibrational energy obtained from code for hcp phase will be > added or half of the vibrational energy > will be added for hcp phase? > > > i am given 0 0 0 for bcc > .3334,,6667,.-25 > .667,.4,.75 for hcp phase > sahoo B reserch scholar mumbai > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/ae963335/attachment.htm
[Pw_forum] vibrational energy
i am using espresso i am calculating vibrational energy of hcp and bcc phase by QHA code i have got for both the phases. when i am comparing gibbs free energy for both phases i have to add cold energy of the respective phases so weather the vibrational energy obtained from code for hcp phase will be added or half of the vibrational energy will be added for hcp phase? i am given 0 0 0 for bcc .3334,,6667,.-25 .667,.4,.75 for hcp phase -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/1e94820b/attachment.htm
[Pw_forum] NEB in QE 4.3: NaN values of some of the initially generated images
On Jan 17, 2012, at 18:51 , Torstein Fjermestad wrote: > Does anyone have further suggestions on how to solve this problem? first of all, please try v.4.3.2; it contains a few fixes for NEB wrt v.4.3 === Doc/release-notes Fixed in 4.3.2 version [...] * NEB: possible problem in parallel execution (if command-line arguments are not available to all processors) avoided by broadcasting arguments [...] Fixed in 4.3.1 version [...] * NEB + nonlocal exchange (DF-vdW) or hybrid functionals wasn't working * NEB: incorrect parsing of intermediate images fixed === P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] NEB in QE 4.3: NaN values of some of the initially generated images
Dear Layla, thanks for your suggestion. Unfortunately setting nstep_path=1 did not solve the problem. Image 3 and 4 of the .path file contained the NaN values just as before. In the output file of the calculation it says nearly at the top: initial path length = NaN bohr initial inter-image distance = NaN bohr To me this result seems fairly obvious. Because two of the initial images contain NaN values, there is no way in which the program can calculate the initial path length. Some lines further down it says: -- iteration 1 -- tcpu = 3.0self-consistency for image 1 tcpu =129.3self-consistency for image 2 %% from coset : error # 1 nsym == 0 %% stopping ... The way I interpret this information is that the program manages to finish the SCF cycle for image 1 and 2, but when it comes to image 3 it fails because that structure consists only of NaN values. The origin of the problem seems to lay in the generation of the initial images. Does anyone have further suggestions on how to solve this problem? Thank you very much in advance. Yours sincerely Torstein Fjermestad On Tue, 17 Jan 2012 15:18:25 +0100, Layla Martin-Samos wrote: > Dear Torstein, nstep_path=0 produces a "strange behavior" as NEB > starts counting at 1. So if you just set nstep_path=1 it should work. > > bests > > Layla > > 2012/1/16 Torstein Fjermestad > Dear all, > > I have recently made several attempts to submit a NEB calculation > using Quantum Espresso version 4.3. > Unfortunately, every attempt fails with the program printing NaN > values instead of the Cartesian coordinates for some of the initial > images. For instance, in the .path file corresponding to the attached > input file, image 3 and 4 (num_of_images=5) consists entirely of NaN > values instead of real Cartesian coordinates. Of cause, if some of > the > initial images consist only of NaN values the calculation has no > chance of continuing. > > There have been significant changes in the way to submit a NEB > calculation between version 4.2.1 and version 4.3, and to test > whether > the same behavior would occur in version 4.2.1, I submitted a NEB > calculation with QE version 4.2.1 with exactly the same input > structures. In that case the program had no problem in generating the > initial images. Because of this I think we can exclude the > possibility > of the error being caused by the input coordinates themselves. > > In the script I used to submit the calculation, the line to run the > neb.x executable is the following: > > mpirun -np 16 -npernode 8 neb.x -inp neb_11.inp > neb_11.out > > Have any of you come across a similar problem before? > Does anyone have suggestions on how to prevent the NaN values from > appearing? > > Thanks in advance. > > Yours sincerely > > Torstein Fjermestad > University of Oslo, > Norway. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org [2] > http://www.democritos.it/mailman/listinfo/pw_forum [3] > > > > Links: > -- > [1] mailto:torstein.fjermestad at kjemi.uio.no > [2] mailto:Pw_forum at pwscf.org > [3] http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] Dynamic polarizability of C60
Dear all I am a new user of Quantum espresso (espresso-4.3.1), and I have found that it is possible, as it is done in example 33, to calculate dynamic polarizability of molecules using pw.x and ph.x. I am interested on the description of properties of C60 complex. I tried to modify the script of example 33 in order to get its dynamic polarizability but I couldn't even run self consistent calculation as the code signals "MPI abort..". I would like to know if: * it is possible to get dynamic polarizability or photoionization cross section of C60 using this method or with any other code * it can run on normal desktop or laptop (Dual Core CPU with 4GB of RAM and 2.8 GHz) of frequency? * there is an input file of C60 available in case if my in put file may be the problem The sample in put file I modified and used is joined to this mail. Kind regards Anne J. ETINDELE PhD Student Laboratoire de Physique Fondamentale Universit? de Douala, Cameroun Assistant Lecturer Ecole Normale Sup?rieure Universit? de Yaound?, Cameroun -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120117/ea75bf45/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: c60.fpol.in Type: application/octet-stream Size: 210 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120117/ea75bf45/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: c60.scf.in Type: application/octet-stream Size: 3088 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120117/ea75bf45/attachment-0001.obj
[Pw_forum] NEB in QE 4.3: NaN values of some of the initially generated images
Dear Torstein, nstep_path=0 produces a "strange behavior" as NEB starts counting at 1. So if you just set nstep_path=1 it should work. bests Layla 2012/1/16 Torstein Fjermestad > Dear all, > > I have recently made several attempts to submit a NEB calculation using > Quantum Espresso version 4.3. > Unfortunately, every attempt fails with the program printing NaN values > instead of the Cartesian coordinates for some of the initial images. For > instance, in the .path file corresponding to the attached input file, image > 3 and 4 (num_of_images=5) consists entirely of NaN values instead of real > Cartesian coordinates. Of cause, if some of the initial images consist only > of NaN values the calculation has no chance of continuing. > > There have been significant changes in the way to submit a NEB calculation > between version 4.2.1 and version 4.3, and to test whether the same > behavior would occur in version 4.2.1, I submitted a NEB calculation with > QE version 4.2.1 with exactly the same input structures. In that case the > program had no problem in generating the initial images. Because of this I > think we can exclude the possibility of the error being caused by the input > coordinates themselves. > > In the script I used to submit the calculation, the line to run the neb.x > executable is the following: > > mpirun -np 16 -npernode 8 neb.x -inp neb_11.inp > neb_11.out > > > Have any of you come across a similar problem before? > Does anyone have suggestions on how to prevent the NaN values from > appearing? > > Thanks in advance. > > Yours sincerely > > Torstein Fjermestad > University of Oslo, > Norway. > > > > > > > > ___ > 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/20120117/068d51f4/attachment.htm
[Pw_forum] Dynamic polarizability of C60
On Tue, Jan 17, 2012 at 11:23 AM, anne etindele wrote: > Dear all > > I am a new user of Quantum espresso (espresso-4.3.1), and I have found that > it is possible, > as it is done in example 33, to calculate dynamic polarizability of > molecules using pw.x > and ph.x. > > I am interested on the description of properties of C60 complex. I tried to > modify the script of example 33 > in order to get its dynamic polarizability but I couldn't even run self > consistent calculation as the code signals "MPI abort..". > > I would like to know if: > > it is possible to get dynamic polarizability or photoionization cross > section of C60 using this method or with any other code > it can run on normal desktop or laptop (Dual Core CPU with 4GB of RAM and > 2.8 GHz) of frequency? anne, a C60 system is pretty large for a DFT calculation, particularly, since you need to leave enough vacuum space around it, to get the result for the isolated object. this kind of calculation would require more than just a laptop to be completed before the next ice age. you have to factor in, that plane wave DFT calculations are not scaling linearly with the system size (and not at all with the number of electrons). perhaps you should do your first independent calculations with a less ambitious project. ;-) salut, axel. > there is an input file of C60 available in case if my in put file may be the > problem > > > The sample in put file I modified and used is joined to this mail. > > Kind regards > > Anne J. ETINDELE > PhD Student > Laboratoire de Physique Fondamentale > Universit? de Douala, Cameroun > Assistant Lecturer > Ecole Normale Sup?rieure > Universit? de Yaound?, Cameroun > > > > > > ___ > 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] distinguish between the isotopes of an element
not sure I understand the question either: different allotropes have different structures. just feed the computer with the appropriate structure. what else? am I missing something of your question? are you sure you understand what "allotrope" means and what pwscf (or any other electronic-strucyure code, for that matter) is designed to do? SB On Jan 16, 2012, at 4:51 PM, mohnish pandey wrote: > Sorry I mistook isotopes as allotropes. > > On Mon, Jan 16, 2012 at 6:34 PM, Stefano de Gironcoli > wrote: > from the electronic point of view, all isotopes are the same. > what is different for different isotopes is their mass, which enters in the > vibrational contribution to the free energy. > > stefano > > > On 01/16/2012 06:08 AM, Mahdi Faghih nasiri wrote: >> Dear all, >> How can we distinguish between the isotopes of an elementin pwscf? >> >> Mahdi Faghih nasiri >> MSC, >> Guilan University, >> Rasht, Iran. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > Regards, > MOHNISH, > - > Mohnish Pandey > BTech-Mtech, IIT Kanpur > Senior Project Associate, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > - > > ___ > 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/20120117/9aefb10a/attachment-0001.htm
