[Pw_forum] Piezoelectric Response
Dear Swapnil, piezoelectricity is a bulk property. No supercells are needed. See e.g.: R.M. Martin, PRB 5, 1607 (1972), http://link.aps.org/doi/10.1103/PhysRevB.5.1607 S. de Gironcoli et al., Phys. Rev. Lett. 62, 2853?2856 (1989), http://link.aps.org/doi/10.1103/PhysRevLett.62.2853 Regards, SB , On Oct 11, 2011, at 6:47 PM, swapnil chandratre wrote: > Hi, > > I want to understand the concept of piezoelectricity in Espresso, I have some > doubts, > > Is it necessary that in order to observe the phenomenon in direct manner (ie > application of strain to get polarization), i need to create vaccum in the > direction of polarization? or i can work with periordic systems, and observe > polarization.? > > With respect to the same, if i want to see the effect of field on length > dimension of input geometry, I have to proceed with applying vaccum in that > direction.? > > Is my understanding of the approach incorrect ? can anyone help me understand > it better. > > -- > Regards, > Swapnil Chandratre > Graduate Student > Dept. of Mechanical Engineering, > University of Houston, > Houston, TX > (M)-713-294-9546 > ___ > 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/20111011/39bbaec6/attachment-0001.htm
[Pw_forum] compilation QHA code
You problem came from here: fortran -FR -c Mean_square_displacement.f90 make: fortran: Command not found Check carefully for each "makefile" and make sure that all of the compiler name is cerect. Moreover, it is suggeted to use ifort or other fortran compiler rather than gfortran for QHA, since gfortran does not support un-integer as step-length in loop. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-10-11 18:50:47,"bhabya sahoo" wrote: when i compile QHA the error gives gfortan -O3 -c tetra.f make: gfortan: Command not found make: *** [tetra.o] Error 127 gfortran -O3 -c Debye.f90 Debye.f90:144.8: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Loop variable at (1) must be integer Debye.f90:144.11: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Start expression in DO loop at (1) must be integer Debye.f90:144.24: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: End expression in DO loop at (1) must be integer Debye.f90:144.31: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Step expression in DO loop at (1) must be integer Debye.f90:177.4: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: Loop variable at (1) must be integer Debye.f90:177.7: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: Start expression in DO loop at (1) must be integer Debye.f90:177.16: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: End expression in DO loop at (1) must be integer Debye.f90:177.24: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: Step expression in DO loop at (1) must be integer 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 fortran -FR -c Mean_square_displacement.f90 make: fortran: Command not found make: *** [Mean_square_displacement.o] Error 127 ln: creating symbolic link `tetra.x': File exists ln: creating symbolic link `phonon_dos.x': File exists ln: creating symbolic link `Debye.x': File exists ln: creating symbolic link `Atom_projected_properties.x': File exists ln: creating symbolic link `F_QHA.x': File exists ln: creating symbolic link `Ghost_DOS.x': File exists ln: creating symbolic link `Partial_phonon_DOS.x': File exists ln: creating symbolic link `Mean_square_displacement.x': File exists ln: creating symbolic link `atom_info.x': File exists bds at Planck:~/bhabya/espresso-4.3/QHA$ what should i do b d sahoo reserch scholar barc mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/a7df13dc/attachment.htm
[Pw_forum] ELF error with version 4.3
On Oct 11, 2011, at 10:22 , psavita wrote: > from invfft : error # 1 > inconsistent descriptor for Dense fft this should not happen. Did you by any chance tried to use elf with two FFT grids (ecutrho /= 4*ecutwfc)? 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] compilation QHA code
On Oct 11, 2011, at 12:50 , bhabya sahoo wrote: > what should i do try looking at error messages: it helps > gfortan -O3 -c tetra.f > make: gfortan: Command not found you misspelled "gfortran" > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: Loop variable at (1) must be integer this is a warning: you can ignore it > fortran -FR -c Mean_square_displacement.f90 > make: fortran: Command not found you misspelled "gfortran" once again --- 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] (no subject)
where should i get iforttran how can i install it -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/37884eea/attachment.htm
[Pw_forum] Piezoelectric Response
so if i have a 2-D system, say BN sheet, i have to model layers with more vaccum space in between them to extract the response ? On Tue, Oct 11, 2011 at 3:57 PM, Stefano Baroni wrote: > Dear Swapnil, > > piezoelectricity is a bulk property. No supercells are needed. > See e.g.: > R.M. Martin, PRB 5, 1607 (1972), > http://link.aps.org/doi/10.1103/PhysRevB.5.1607 > S. de Gironcoli et al., Phys. Rev. Lett. 62, 2853?2856 (1989), > http://link.aps.org/doi/10.1103/PhysRevLett.62.2853 > > Regards, SB > > , > On Oct 11, 2011, at 6:47 PM, swapnil chandratre wrote: > > Hi, > > I want to understand the concept of piezoelectricity in Espresso, I have > some doubts, > > Is it necessary that in order to observe the phenomenon in direct manner > (ie application of strain to get polarization), i need to create vaccum in > the direction of polarization? or i can work with periordic systems, and > observe polarization.? > > With respect to the same, if i want to see the effect of field on length > dimension of input geometry, I have to proceed with applying vaccum in that > direction.? > > Is my understanding of the approach incorrect ? can anyone help me > understand it better. > > -- > Regards, > Swapnil Chandratre > Graduate Student > Dept. of Mechanical Engineering, > University of Houston, > Houston, TX > (M)-713-294-9546 > ___ > 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 > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/76631efa/attachment.htm
[Pw_forum] compilation QHA code
when i compile QHA the error gives gfortan -O3 -c tetra.f make: gfortan: Command not found make: *** [tetra.o] Error 127 gfortran -O3 -c Debye.f90 Debye.f90:144.8: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Loop variable at (1) must be integer Debye.f90:144.11: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Start expression in DO loop at (1) must be integer Debye.f90:144.24: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: End expression in DO loop at (1) must be integer Debye.f90:144.31: do T = T_low_start, T_low, T_low_delta 1 Warning: Deleted feature: Step expression in DO loop at (1) must be integer Debye.f90:177.4: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: Loop variable at (1) must be integer Debye.f90:177.7: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: Start expression in DO loop at (1) must be integer Debye.f90:177.16: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: End expression in DO loop at (1) must be integer Debye.f90:177.24: do T = T_low+5, T_high, T_high_delta 1 Warning: Deleted feature: Step expression in DO loop at (1) must be integer 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 fortran -FR -c Mean_square_displacement.f90 make: fortran: Command not found make: *** [Mean_square_displacement.o] Error 127 ln: creating symbolic link `tetra.x': File exists ln: creating symbolic link `phonon_dos.x': File exists ln: creating symbolic link `Debye.x': File exists ln: creating symbolic link `Atom_projected_properties.x': File exists ln: creating symbolic link `F_QHA.x': File exists ln: creating symbolic link `Ghost_DOS.x': File exists ln: creating symbolic link `Partial_phonon_DOS.x': File exists ln: creating symbolic link `Mean_square_displacement.x': File exists ln: creating symbolic link `atom_info.x': File exists bds at Planck:~/bhabya/espresso-4.3/QHA$ what should i do b d sahoo reserch scholar barc mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/525688cd/attachment.htm
[Pw_forum] problem in xspectra calculations
Hello Paolo Sir, Thank you for your reply. I tried running the xanes calculation after making the change in xspectra.f90. But it is still giving me the same message 'Could not find the element? C in the table of K edge energies!' at the end and leaving the output file incomplete. For some reason, the condition for 'if-loop' in mygetK.f90 is not getting satisfied and thus it is not getting executed. I wrote the variables sym and seuilK_tab(6) . For both variables it writes 'C' but does not enter the if-loop. -Niharika Joshi (project student, IISER Pune) ? --- On Fri, 7/10/11, Paolo Giannozzi wrote: From: Paolo Giannozzi Subject: Re: [Pw_forum] problem in xspectra calculations To: "PWSCF Forum" Date: Friday, 7 October, 2011, 11:52 AM On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote: > 'Could not find the element? C in the table of K edge energies!' it should be a compiler weirdness. Try to replace in xspectra.f90 ? e_1s=mygetK(upf(xiabs)%psd)) with ? e_1s=mygetK(trim(adjustl(upf(xiabs)%psd))) P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy ___ 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/20111011/24fd70c8/attachment.htm
[Pw_forum] problem in xspectra calculations
> Message: 4 > Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST) > From: Niharika Joshi > Subject: Re: [Pw_forum] problem in xspectra calculations > To: PWSCF Forum > Message-ID: > <1318325493.18035.YahooMailClassic at web95715.mail.in.yahoo.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hello Paolo Sir, > Thank you for your reply. > I tried running the xanes calculation after making the change in > xspectra.f90. But it is still giving me the same message 'Could not find the > element? C in the table of K edge energies!' at the end and leaving the > output file incomplete. > For some reason, the condition for 'if-loop' in mygetK.f90 is not getting > satisfied and thus it is not getting executed. I wrote the variables sym and > seuilK_tab(6) . For both variables it writes 'C' but does not enter the > if-loop. > -Niharika Joshi > (project student, IISER Pune) Dear Niharita, which compiler/Machine are you using ? It seems it treats in a strange way string variables. Moreover, are you using the pseudo of the example for Carbon or another one ? You can try the following two options: 1) in ligne 66 in mygetK.f90 change line if(sym.eq.seuilK_tab(i)%name) then in if(sym.eq.trim(adjustl(seuilK_tab(i)%name))) then 2) if it doesn't work, then replace in xspectra.f90 all the lines with (two lines) of e_1s=mygetK(upf(xiabs)%psd) with the actual value of the Carbon K-edge energy, namely with e_1s=284.2 All the best, M. -- * * * * Matteo Calandra, Directeur de Recherche (DR2) Institut de Mineralogie et de Physique des Milieux Condenses de Paris Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
[Pw_forum] ELF error with version 4.3
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[Pw_forum] electron-phonon coupling tutorial
Dear QE users, I am learning to use QE to calculate e-ph coupling. I have followed the tutorial and also performed calculation in example07 (QE4.3.1). However, there is very limited information about the input and output of the related module (dynmax, q2r, and lambda, etc). It is not even easy to understand the output format. I am wondering if there is any good documentation, so that I can at least make an connection between the output data of QE and the quantities such as a^2F, g, gamma, etc. Thanks, Hua Bao -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/1ba0d1eb/attachment.htm
[Pw_forum] compilation QHA code
1) use a different compiler OR 2) modify the code, so as to feed the DO loop with integer indeces SB On Oct 11, 2011, at 12:50 PM, bhabya sahoo wrote: > when i compile QHA the error gives > > > > > > gfortan -O3 -c tetra.f > make: gfortan: Command not found > make: *** [tetra.o] Error 127 > gfortran -O3 -c Debye.f90 > Debye.f90:144.8: > > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: Loop variable at (1) must be integer > Debye.f90:144.11: > > do T = T_low_start, T_low, T_low_delta >1 > Warning: Deleted feature: Start expression in DO loop at (1) must be integer > Debye.f90:144.24: > > do T = T_low_start, T_low, T_low_delta > 1 > Warning: Deleted feature: End expression in DO loop at (1) must be integer > Debye.f90:144.31: > > do T = T_low_start, T_low, T_low_delta >1 > Warning: Deleted feature: Step expression in DO loop at (1) must be integer > Debye.f90:177.4: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: Loop variable at (1) must be integer > Debye.f90:177.7: > > do T = T_low+5, T_high, T_high_delta >1 > Warning: Deleted feature: Start expression in DO loop at (1) must be integer > Debye.f90:177.16: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: End expression in DO loop at (1) must be integer > Debye.f90:177.24: > > do T = T_low+5, T_high, T_high_delta > 1 > Warning: Deleted feature: Step expression in DO loop at (1) must be integer > 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 > fortran -FR -c Mean_square_displacement.f90 > make: fortran: Command not found > make: *** [Mean_square_displacement.o] Error 127 > ln: creating symbolic link `tetra.x': File exists > ln: creating symbolic link `phonon_dos.x': File exists > ln: creating symbolic link `Debye.x': File exists > ln: creating symbolic link `Atom_projected_properties.x': File exists > ln: creating symbolic link `F_QHA.x': File exists > ln: creating symbolic link `Ghost_DOS.x': File exists > ln: creating symbolic link `Partial_phonon_DOS.x': File exists > ln: creating symbolic link `Mean_square_displacement.x': File exists > ln: creating symbolic link `atom_info.x': File exists > bds at Planck:~/bhabya/espresso-4.3/QHA$ > > > > what should i do > > > > b d sahoo reserch scholar > 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/20111011/32b9da96/attachment-0001.htm
[Pw_forum] Piezoelectric Response
Hi, I want to understand the concept of piezoelectricity in Espresso, I have some doubts, Is it necessary that in order to observe the phenomenon in direct manner (ie application of strain to get polarization), i need to create vaccum in the direction of polarization? or i can work with periordic systems, and observe polarization.? With respect to the same, if i want to see the effect of field on length dimension of input geometry, I have to proceed with applying vaccum in that direction.? Is my understanding of the approach incorrect ? can anyone help me understand it better. -- Regards, Swapnil Chandratre Graduate Student Dept. of Mechanical Engineering, University of Houston, Houston, TX (M)-713-294-9546 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/23fad8d7/attachment.htm
[Pw_forum] Phonon Cal for Pnam Space group
Dear Espresso Users, I am struggling to calculte the phonon spectrum of crystall symmetry with Pnma having point group symmetry mmm (D2h) in quantum espresso, which usually disregard this symmetry point. I noticed this in my Pnma SCF and Bands calculations. Thank you in advance. Kind Regards Pankaj Pankaj Researcher @ AU -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/dbcfc577/attachment.htm
[Pw_forum] charge ordered state
On Oct 11, 2011, at 5:40 , hanghui chen wrote: > I have a general question. I want to calculate a charge > ordered state of nickelates. I am afraid that the general answer is "DFT is very bad at this" > I wonder if there is a way to give different charge density initial > guess on the two types of Ni atoms in QE? you may use two different Ni pseudopotential files that are the same except for the atomic charge density (field PP_RHOATOM) 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] Phonon Cal for Pnam Space group
On Oct 11, 2011, at 7:45 , Pankaj Pankaj wrote: > I am struggling to calculate the phonon spectrum of crystall > symmetry with Pnma having point group symmetry mmm (D2h) > in quantum espresso, which usually disregard this symmetry point what do you mean by "disregard"? 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] inputfile of magnesium Hydride
Dear all, I am trying to create an input file of magnesium Hydride, but after visualizing the cell in xcrysden, i am not getting the correct image. Can any one give me the correct input file. Mulwa Winfred. M Phil Student, Computational Material Science Group, Chepkoilel University College Eldoret, Kenya. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111011/4613e30a/attachment.htm
