[Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve
Dear Prof. Eyvaz, ? Thanks for that information. I have obtain the necessary files but i don't understand how to use the PlotPhon. The PlotPhon is not part of the executable in the /bin. I tried to used plotband.x but i was asked to input the value of Efermi, which i have not calculated in my calculation. I will be very happy if you can enlightened me more on this. Thanks, Ibrahim? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --- On Thu, 7/14/11, Eyvaz Isaev wrote: From: Eyvaz Isaev Subject: Re: [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve To: "PWSCF Forum" Date: Thursday, July 14, 2011, 7:11 AM Hi, In order to plot phonon dispersion relations you need interatomic force constants matrix, *.fc file. To get it you have to calculate dynamical matrices for a given number of q-points defined via (nq1 x nq2 x nq3) mesh, then perform FFT to get F(R) - the *.fc file (using q2r.x). Then you can use PlotPhon utility to plot phonon dispersion relations. Best regards,Eyvaz.? ?--- Prof. Eyvaz Isaev, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com From: bamidele ibrahim To: pw_forum at pwscf.org Sent: Thursday, July 14, 2011 5:44 PM Subject: [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve Dear all, ?I want to plot phonon dispersion frequency curve. i perform scf and phonon calculation at gamma point(0,0,0), where i have an output file .dynG. Inside this file, there? are some data which i think is to be use to plot the phonon frequency dispersion curve. but to extract these data is a problem. Can anybody help me out? Your assistance will be appreciated. thanks, ibrahim Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -Inline Attachment Follows- ___ 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/20110715/7a14f3c3/attachment.htm
[Pw_forum] phonon_dos.x not created........
Thanks a lot - this works! Phonon_DOS/makefile: .SUFFIXES: .f .o FC = /usr/bin/gfortran-4.3 #ifort LD = $(FC) #-static DOS = phonon_dos.x TET = tetra.x #Linux # FFLAGS = -O3 -ffast-math -fno-f2c FFLAGS = -O3 Debye/makefile .SUFFIXES: .f90 .f .o FC = /usr/bin/gfortran-4.3 LD = $(FC) #-static Debye_x = Debye.x FFLAGS = -O3 ... SRC/makefile .SUFFIXES: .f90 .o FC = /usr/bin/gfortran-4.3 LD = $(FC) #-static ... The only errors I get when compiling are: -- Debye.f90:144.9: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Loop variable at (1) must be integer - at different positions in different files. Seems to work, nevertheless - but as I don't have the results to compare the results. For the examples, don't forget to edit "Edit_Me" in every folder and add the ' : flfrc='$FC_file', Good luck! Am 14.07.2011 08:24, schrieb GAO Zhe: > I compiled QHA in this way and successed. This is the biggining of > makefile in my Phonon_DOS folder: > .SUFFIXES: .f .o > FC = mpif90#ifort > LD = $(FC)#-static > DOS = phonon_dos.x > TET = tetra.x > #Linux > #FFLAGS = -O3 -ffast-math -fno-f2c > FFLAGS = -O3 > OBJ1 = phonon_dos.o k_brillouin.o generate_tetra.o det3.o det4.o \ > Tetrahedra.o Integration.o > ... > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-07-13 19:22:09??"zafar rasheed" wrote: > > > > > Dear Users > I want to use QHA for thermodynamic properties. I change fortran > compiler ifort to gfortran (fedora core 7)in makefiles of > Debay,Include,Phonon_Dos,SRC diretories . This change creates > all *.x files except Phonon_dos.x . > The process after compilation is as follows > ?? > [root at localhost QHA]# ./Compile > gfortran -O3 -c tetra.f > gfortran -O3 -c k_brillouin.f > gfortran -O3 -c generate_tetra.f > In file generate_tetra.f:84 > IF(S-.0001)3,3,1 > 1 > Warning: Obsolete: arithmetic IF statement at (1) > gfortran -O3 -c det3.f > gfortran -O3 -c det4.f > gfortran -static -o tetra.x tetra.o k_brillouin.o > generate_tetra.o det3.o det4.o > gfortran -O3 -c phonon_dos.f > In file phonon_dos.f:122 > open(unit=8,file='PHDOS.out',access='sequential',form='formatted' > 1 > Error: Syntax error in OPEN statement at (1) > make: *** [phonon_dos.o] Error 1 > gfortran -O3 -c Debye.f90 > In file Debye.f90:144 > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Obsolete: REAL DO loop iterator at (1) > In file Debye.f90:177 > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Obsolete: REAL DO loop iterator at (1) > gfortran -O3 -c Debye_T.f > gfortran -O3 -c debye3.f > gfortran -O3 -c cheval.f > gfortran -O3 -c d1mach.f > gfortran -static -o Debye.x Debye.o Debye_T.o debye3.o cheval.o > d1mach.o > gfortran -FR -c Mean_square_displacement.f90 > In file Mean_square_displacement.f90:162 > do T=T_start,T_end,T_delta > 1 > Warning: Obsolete: REAL DO loop iterator at (1) > gfortran -static -o Mean_square_displacement.x > Mean_square_displacement.o > gfortran -FR -c Atom_projected_properties.f90 > In file Atom_projected_properties.f90:180 > do T=T_start, T_end, T_delta > 1 > Warning: Obsolete: REAL DO loop iterator at (1) > gfortran -static -o Atom_projected_properties.x > Atom_projected_properties.o > gfortran -FR -c F_QHA.f90 > In file F_QHA.f90:134 > do T=T_start,T_end,T_delta > 1 > Warning: Obsolete: REAL DO loop iterator at (1) > gfortran -static -o F_QHA.x F_QHA.o > gfortran -FR -c Ghost_DOS.f90 > gfortran -static -o Ghost_DOS.x Ghost_DOS.o > gfortran -FR -c Partial_phonon_DOS.f90 > gfortran -static -o Partial_phonon_DOS.x Partial_phonon_DOS.o > gfortran -FR -c atom_info.f90 > gfortran -static -o atom_info.x atom_info.o > ?? > > Muhammad Zafar > PhD Scholar > Department of Physics > The Islamia University of Bahawalpur,Pakistan > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] simple question about plotband.x
Hey Elias, You may not use enough points I think. Try with more k-vectors to see. Best, ?ric. On 07/14/2011 09:00 PM, Elie Moujaes wrote: > Dear all, > > I am doing calculations on grain boundaries of graphene. When I use > *plotband.x* and restrict the limit of the energies between say -2.1 > and 2.1 eV , The produced curve has limits between -2.7 and 1.8. Why > is that the case? This is also affecting the graph in the sense that > when I set the fermi energy as a reference , the dashed line at the > zero is lower than the actual Fermi energy where bands intersect..See > graph attached (in the graph the point 0.0 is lower than 0.3299 where > the bands intersect). Howvere the general band structure is correct. > How can I solve this problem > > > Thanks > > Elias Moukaes > University of Notts > UK > NG7 2RD > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of Sciences Yuquan Road 19A Beijing 100049 China /Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110715/a51f5d04/attachment.htm
[Pw_forum] Why dielectric function of only interband contribution has the features of intraband?
abaja para gentes que nunca conocer? y que a su vez padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices, pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n que le es otorgada. Pero la grandeza del hombre est? precisamente en querer mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay grandeza que conquistar, puesto que all? todo es jerarqu?a establecida, inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio, reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar su grandeza, su m?xima medida en el Reino de este Mundo*". Alejo Carpentier, El reino de este mundo, (1949). Translate from spanish here http://translate.google.com/?hl=&ie=UTF-8&text=&sl=es&tl=en -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110715/b51c5720/attachment-0001.htm
[Pw_forum] Pw_forum Digest, Vol 49, Issue 33
Hi Gui-Bin
To avoid intraband contribution it is not enough to use intrasmear=0, you
also need to set occupations='fixed' in the PW calculations, at least for
the nscf one. The following reads in the manual of epsilon.
\emph{intrasmear} is the broadening parameter for the intraband, i.e. metal
Drude like term (again in eV),
the intraband contribution is calculated only if a Gaussian broadening or
tetrahedron method it's been
applied in PW calculations.
On the other hand, it seems from the epsi plot, that the Wien calculation
considers automatically a larger number of bands. You must set manually the
parameter nbnd in the nscf calculations, and increase it until the
dielectric function is converged. Check specially the convergence of epsr.
nbnd determine the number of transitions (the peaks) observed in epsri. High
energy transitions contribute in shifting the low energy values of epsr, as
you can see looking at the Kramers-Kronig relations.
Best wishes
Eduardo
"
>
> Today's Topics:
>
> 1. Why dielectric function of only interband contribution has
> the features of intraband? (gbliu)
>
>
> -- Mensaje reenviado --
> From: gbliu
> To: PWSCF Forum
> Date: Wed, 13 Jul 2011 01:04:28 +0800
> Subject: [Pw_forum] Why dielectric function of only interband contribution
> has the features of intraband?
> **
> Dear PW users,
>
> I calculated the dielectric function of (3,3) Carbon nanotube (CNT).
> However, the results for only interband contribution has the features of
> intraband contribution! Attached figures show the results of parallel
> polarization compared with wien2k (a FP-LAPW software). Using "intrasmear =
> 0", the direct result of epsi.dat should gives out only interband
> contributions, while epsr.dat is added by "omega_p^2/omega^2" to get the
> interband contributions only. And omega_p is obtained as *3.5679eV* by
> fitting the difference of data with intrasmear=0 and intrasmear=0.1 using
> Drude model "\epsilon_{intra}=1- omega_p^2/(omega^2+i*omega*intrasmear)".
> How to understand this?
>
> Another problem is, fitted omega_p = 3.5679eV. This is far from the
> result given by wien2k, 24.5eV! Which one is more reasonable? And why?
>
>Can anyone help me? Thanks in advance!
>
> Best wishes,
>
> Liu Gui-Bin
> Dept. of Physics, The University of Hong Kong
>
> ---input file for epsilon.x--
> &inputpp
>outdir='./work'
>prefix='cnt33'
>calculation='eps'
> /
> &energy_grid
>smeartype='gauss'
>intersmear=0.1d0
>intrasmear=0d0
>wmax=30d0
>wmin=0d0
>nw=2000
>shift=0d0
> /
> --
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
Eduardo Menendez Proupin
Departamento de Qu?mica Fisica Aplicada
Facultad de Ciencias
Universidad Aut?noma de Madrid
Phone: +34 91 497 6706
On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de
Chile URL: http://fisica.ciencias.uchile.cl/~emenendez
"*Padece, espera y trabaja para gentes que nunca conocer? y que a su vez
padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices,
pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n
que le es otorgada. Pero la grandeza del hombre est? precisamente en querer
mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay
grandeza que conquistar, puesto que all? todo es jerarqu?a establecida,
inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio,
reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro de
su miseria, capaz de amar en medio de las plagas, el hombre puede hallar su
grandeza, su m?xima medida en el Reino de este Mundo*".
Alejo Carpentier, El reino de este mundo, (1949).
Translate from spanish here
http://translate.google.com/?hl=&ie=UTF-8&text=&sl=es&tl=en
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[Pw_forum] simple question about plotband.x
Dear all, I am doing calculations on grain boundaries of graphene. When I use plotband.x and restrict the limit of the energies between say -2.1 and 2.1 eV , The produced curve has limits between -2.7 and 1.8. Why is that the case? This is also affecting the graph in the sense that when I set the fermi energy as a reference , the dashed line at the zero is lower than the actual Fermi energy where bands intersect..See graph attached (in the graph the point 0.0 is lower than 0.3299 where the bands intersect). Howvere the general band structure is correct. How can I solve this problem Thanks Elias MoukaesUniversity of NottsUKNG7 2RD -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110715/1b2feb8d/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: GB60.ps Type: application/postscript Size: 35077 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110715/1b2feb8d/attachment-0001.ps
