[Pw_forum] Efermi in band structure calculations
On Nov 29, 2012, at 1:58 , C wrote: > Could somebody please help me to understand how the author > chose the values in these entries. > > Efermi > 6.337 > deltaE, reference E (for tics) 1.0, 6.337 these are used only for plotting, and only in the output postscript file: Efermi is the position of the Fermi energy, tics along y are traced every deltaE, starting from the given reference energy. It's obsolescent stuff that doesn't deserve to be documented. 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] [Support] Issue with cppp.x in QE CPMD
On Thu, 2012-11-29 at 18:10 +0100, Paolo Giannozzi wrote: > It works for me (v.5.0.2), either in parallel or in serial execution. > The only suggestion I have: check where your data files are written, > and whether they are accessible by all processors I have looked at the code: cppp.x should be run on a single processor, and will not work anyway if the processor you are running on cannot access the data file produced by cp.x in a previous run. See the "Understanding parallel I?O section in the user guide for more information P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] [Support] Issue with cppp.x in QE CPMD
It works for me (v.5.0.2), either in parallel or in serial execution. The only suggestion I have: check where your data files are written, and whether they are accessible by all processors P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] Frequency Dependent Dielectric Function
Dear All, I am Iwan Darmadi, undergraduate physics student, Universitas Indonesia. Currently I am running TM doped ZnO simulation using Quantum Espresso. At the moment, I plan to calculate dielectric function (frequency dependent) of my model. I have read the manual and other sources but I hardly find how to calculate them. My question is, does QE have feature to calculate frequency dependent dielectric function ? If yes, could anyone tell me the main steps to calculate them ? Regards, Iwan D. ? *** Iwan Darmadi ?Undergrad.Student - Department of Physics ?Universitas Indonesia www.iwandarmadi.wordpress.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/4612f331/attachment-0001.html
[Pw_forum] problem with field
Dear All, I am trying to study the impact of the electric field on an additional electron at the interface of Si/SiO2 structures. I used different field amplitudes, from 0.002 a.u. to 0.01. I used the sawtooth potential that changes the slope in the middle of SiO2. My concern is that neither the wavefunction, nor the internal total potential of the structure does not show the effect of that strong field. I was wondering whether anybody has any suggestion for me to improve my calculations. Thank you in advance. P Shok
[Pw_forum] Efermi in band structure calculations
Thank you for the explanation! On 11/29/2012 1:42 PM, Paolo Giannozzi wrote: > On Nov 29, 2012, at 1:58 , C wrote: > >> Could somebody please help me to understand how the author >> chose the values in these entries. >> >> Efermi > 6.337 >> deltaE, reference E (for tics) 1.0, 6.337 > these are used only for plotting, and only in the output > postscript file: Efermi is the position of the Fermi energy, > tics along y are traced every deltaE, starting from the given > reference energy. It's obsolescent stuff that doesn't deserve > to be documented. > > 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 mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Efermi in band structure calculations
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[Pw_forum] Efermi in band structure calculations
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[Pw_forum] Efermi in band structure calculations
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[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)
Hi, Probably you will want to apply a shift to obtain a correct bandgap. If you want to do it with the option shit=..., first read PRB 48, 11789 (1993). epsilon.x has implemented what is called "naive scissors correction". The correction is easy to implement, and I have a working one for version 4.3. Sooner or later it will get to the distribution, (if I am not wrong). Use LDA, as in the PRB article, and I think also semilocal GGA functionals are fine. Do not use a hybrid functional. -- 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 -- Mensaje reenviado -- From: Layla Martin-Samos <lmartinsa...@gmail.com> To: Iwan Darmadi , PWSCF Forum < pw_forum at pwscf.org> Cc: Date: Thu, 29 Nov 2012 09:31:24 +0100 Subject: Re: [Pw_forum] Frequency Dependent Dielectric Function Dear Iwan, take a look at epsilon.x inside PP directory. Be careful, epsilon.x only implements RPA (Random Phase Approximation) dielectric function with no local fields effects and without the nonlocal part of the pseudopotential. cheers Layla 2012/11/29 Iwan Darmadi Dear All, I am Iwan Darmadi, undergraduate physics student, Universitas Indonesia. Currently I am running TM doped ZnO simulation using Quantum Espresso. At the moment, I plan to calculate dielectric function (frequency dependent) of my model. I have read the manual and other sources but I hardly find how to calculate them. My question is, does QE have feature to calculate frequency dependent dielectric function ? If yes, could anyone tell me the main steps to calculate them ? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/346b3ed9/attachment.html
[Pw_forum] dummy atom
Dear all, Please let me know, could I define dummy atom in ATOMIC_POSITIONS in pw.x? if it could, how? Thanks in advance, M.jamali student of physical chemistry K.N.T. university of technology,Tehran
[Pw_forum] Efermi in band structure calculations
Hello, The value of Efermi is in the output of scf run. you can type : grep Fermi scf.out , (where scf.out is the name of the output file of scf run) and get the Efermi. Vatankhah On Thu, Nov 29, 2012 at 4:28 AM, C wrote: > Hello, > I was going through tutorial about making band structure calculations. > (it is available here > http://people.sissa.it/~degironc/QE-Tutorial/tutorial_pwscf_ex.pdf) > > Could somebody please help me to understand how the author chose the > values in these entries. > > Efermi > 6.337 > deltaE, reference E (for tics) 1.0, 6.337 > > __ > Sergey > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/9f9b035d/attachment.html
[Pw_forum] Efermi in band structure calculations
Hi If you set "Smearing=Fix" the system considered as an insulator. The Fermi energy is defined for Free-electron approximation and also for metals. For insulators the Fermi energy is defined in the middle of band gap. So you could check in the end of scf.out and observe the highest occupied and lowest un-occupied levels. The EF is defined in the middle of them. Hope it helps. On Thu, Nov 29, 2012 at 9:54 AM, C wrote: > m... there is no 'Fermi' in scf.out file > > and therefore grep Fermi scf.out (of course I use here the file name used > in my calculations) > does not give me anything > > maybe I need to add some parameter to the input file before calculations t > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/ea2b42ac/attachment.html
[Pw_forum] Efermi in band structure calculations
you have to give small smearing. best SKG On Thu, Nov 29, 2012 at 9:54 AM, C wrote: > hm... there is no 'Fermi' in scf.out file > > and therefore grep Fermi scf.out (of course I use here the file name used > in my calculations) > does not give me anything > > maybe I need to add some parameter to the input file before calculations > to get Efermi in the output? > > ___ > Sergey > > > On 11/29/2012 2:27 AM, zahra vatankhah wrote: > > Hello, > The value of Efermi is in the output of scf run. you can type : grep Fermi > scf.out , (where scf.out is the name of the output file of scf run) and get > the Efermi. > > Vatankhah > > On Thu, Nov 29, 2012 at 4:28 AM, C wrote: > >> Hello, >> I was going through tutorial about making band structure calculations. >> (it is available here >> http://people.sissa.it/~degironc/QE-Tutorial/tutorial_pwscf_ex.pdf) >> >> Could somebody please help me to understand how the author chose the >> values in these entries. >> >> Efermi > 6.337 >> deltaE, reference E (for tics) 1.0, 6.337 >> >> __ >> Sergey >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > ___ > Pw_forum mailing listPw_forum at > pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dept. of Physics Michigan Technological University 1400 Townsend Drive Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/371145b3/attachment.html
[Pw_forum] dummy atom
On Thu, Nov 29, 2012 at 9:42 AM, Lorenzo Paulatto wrote: > On 29 November 2012 09:34, Maryam Jamali wrote: >> >> Please let me know, could I define dummy atom in ATOMIC_POSITIONS in pw.x? >> if it could, how? >> Thanks in advance, >> > > What do you mean by "dummy atoms"? and what do you need them for? chances are, there is an alternative. axel. > > bests > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
[Pw_forum] dummy atom
On 29 November 2012 09:34, Maryam Jamali wrote: > Please let me know, could I define dummy atom in ATOMIC_POSITIONS in pw.x? > if it could, how? > Thanks in advance, > > What do you mean by "dummy atoms"? bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/33d5eea8/attachment.html
[Pw_forum] [Support] Issue with cppp.x in QE CPMD
Dear Erik, fisrt of all, support at qe-forge.org is no the proper mailing list to ask questions about QE distribution. the mailing list support is dedicated to problems with the development web portal qe-forge. For the issue you are reporting with cp, it seems that cppp.x is not getting the right outdir (.//cp_51.save/data-file.xml). Maybe you could try to specify to whole path to outdir in the cppp input. hope it helps, cheers Layla 2012/11/28 Erik Wayne Lentz > Hello > > My name is Erik Lentz, a graduate student at the University of Washington > in Seattle. > > I have been working through the CPMD tutorial linked from the QE website ( > http://www.fisica.uniud.it/~giannozz/QE-Tutorial/) on the Hopper > supercomputer at NERSC, and have encountered a problem with running the > post-processing part of the tutorial ( > http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_cp.html, in the > electron density and atom randomization section). The given cppp.x input > file (first attached), run from within the output directory of the wave > function optimization (second attached) and in the examples_cp directory, > crashes producing the following error > > > task #21 > from cppp : error # 1 > IONS not found in data-file.xml > > > or > > > task #10 > from cppp : error # 1 > Cannot open file .//cp_51.save/data-file.xml > > > respectively. > > This is confusing in the second case as 'cp' is not the proper prefix, and > in the first as IONS is found in the file it references (third attached) > > I am at a loss as how to proceed from here. > Please let me know if I you need any more information. > Thank you. > > Erik Lentz > > ___ > Support mailing list > Support at qe-forge.org > http://qe-forge.org/mailman/listinfo/support > > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121129/4917e7d9/attachment.html
