[Pw_forum] Convergence Problem
maybe the ecutwfc value is small. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/db25a9e5/attachment.htm
[Pw_forum] Convergence Problem
Hi Yang, Here are a few general suggestions: (1) Check the convergence wrt to vacuum (distance between periodic images). In ur case it seems too small to me, as a result of which the periodic images are interacting. I think this is specially important for ur case because ur having an external electric field. (2) check convergence wrt ecutrho & ecutwfc. Ususally ecutrho is 10-12 times ecutwfc. (probably ur wave fn is not converged) (3) a value of mixing beta=0.05 is too low. Such a low value often implies that you don't move the electrons at all..hence its not very effectiveaccording to my experience, at least for cal. without electric field, a value of 0.2-0.3 works well. (4) Also you are doing a slab cal. and usually either a few layers at the bottom or a few in the middle are kept fixed (although this should not affect ur electronic minimization). With regards, Prasenjit. (5) ur value of conv_thr seem too high.at least u should use the default value. But I would suggest u to use something of the order of 10^-8. 2009/4/16 ?? > Thanks for your advice, Deng. > > Yang > > 2009/4/15 ?? : > > maybe the ecutwfc value is small. > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > -- > University of Nebraska at Lincoln > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, POST-DOC, ROOM NO: 265, MAIN BUILDING, CM SECTION, ICTP, STRADA COSTERIA 11, TRIESTE, 34104, ITALY PHONE: +39 040 2240 369 (O) +39 3807528672 (M) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/e3043d76/attachment.htm
[Pw_forum] Convergence Problem
On top of what alreay said by the other users, I would suggest few more things: > Below is the input file. Any suggestion is highly appreciated. > > > > > &control > calculation='scf' > restart_mode='from_scratch', > pseudo_dir = '$PSEUDO_DIR/', > outdir='$TMP_DIR/' > prefix='Pd' > tefield = .true. > dipfield = .true. > nstep = 300 > > / > &system > ibrav = 6 > celldm(1) = 7.3331 > nspin = 2 > celldm(3) = 4.5 > edir = 3 > emaxpos=0.72 > eopreg=0.28 > eamp = -0.001944 I don't know much about efield calculations, but I suppose that you are sure that you placed the discontinuity of the potential in the vacuum, as should be done. > starting_magnetization=0.05 To be rigorous, starting_magnetization is a vector. In order to avoid strange surprises, you should specify starting_magnetization(1)=0.05 ... > ntyp = 1 > nat= 14 > ecutwfc = 25.0, > ecutrho = 500.0, > occupations='smearing', > degauss=0.2 This value of degauss (which is in Ryd, NOT eV) seems exceedingly high to me. I would use something like at least 1 order of magnitude smaller (but you should test convergence by yourself, together with the k-point mesh). You may also want to try different kind of smearing methods. Methfessel-Paxton usually works well with metals (smearing="mp") > nbnd=160 Usually there is no need to specify the number of bands when using smearing. The number of bands which will be computed is automatically increased by the program to a safe choice. > / > > &electrons > conv_thr = 1.0e-4 See Ghosh's reply... > mixing_mode='local-TF' have you tried a different mixing mode? I don't know if this is well suited for slab calculations. HTH GS > mixing_beta = 0.05 > mixing_ndim = 12 > > / > ATOMIC_SPECIES > Pd 100 Pd.pz-nd-rrkjus.UPF > ATOMIC_POSITIONS > Pd 0.5 0.0 -1.496126804 > Pd 0.0 0.5 -1.496126804 > Pd 0.0 0.0 -1.002542052 > Pd 0.5 0.5 -1.002542051 > Pd 0.5 0.0 -0.501470158 > Pd 0.0 0.5 -0.501470158 > Pd 0.0 0.0 0.0 > Pd 0.5 0.5 0.0 > Pd 0.5 0.0 0.501470158 > Pd 0.0 0.5 0.501470158 > Pd 0.0 0.0 1.002542052 > Pd 0.5 0.5 1.002542051 > Pd 0.5 0.0 1.496126804 > Pd 0.0 0.5 1.496126804 > > > > > K_POINTS (automatic) > 8 8 1 0 0 0 > > > -- o o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | |via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o o
[Pw_forum] plotband.x could not get filename
Dear PWSCF users, I met such a problem when drawing phonon dispersion: bash-3.2$ /home/pem/espresso4/espresso.4.0/bin/plotband.x myFileName : too many arguments -1 At line 42 of file plotband.f90 (unit = 1, file = '') -- for anything I typed after plotband.x , it gives the same error info. I find plotband.f90 and modified line 42 as bellow: call get_file ( filename ) - open(unit=1,file='filename',form='formatted') + open(unit=1,file='myFileName',form='formatted') --- after recompilation, now /plotband.x works with this file. I think there is something wrong with the subroutine 'get_file'(from flib/inpfile.f90), but I don't know exactly where. My QE version is 4.0. I've tried the inpfile.f90 from 4.1cvs, and it gives the same error. Bests, Yan -- Ren, Yan | Tel: +8610-8264-8102 Institute of Physics, Chinese Academy of Sciences, Beijing, China --- Every describable physical law will turn out to be an error some day. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/ad142cde/attachment.htm
[Pw_forum] Convergence Problem
On Thu, 16 Apr 2009 03:43:33 +0200, ? wrote: > edir = 3 > emaxpos=0.72 > eopreg=0.28 Dear ??, This three lines mean that the field is inverted between 72% and 100% of the third basis vector, in your case along the z direction. In other words, the upper 28% percent of your cell is occupied the inverted field. The intensity of the inverted field is approximately 3 times larger than the direct field. > ATOMIC_POSITIONS > Pd 0.5 0.0 -1.496126804 > Pd 0.0 0.5 -1.496126804 > Pd 0.0 0.0 -1.002542052 > Pd 0.5 0.5 -1.002542051 > Pd 0.5 0.0 -0.501470158 > Pd 0.0 0.5 -0.501470158 All these atoms are in the inverted field region, maybe you have not understood correctly emaxpos and eopreg work. Please check you input to be sure you are actually doing what you want to do! You can also increase the number of bands, reduce the beta mixing parameter and increasing the mixing_ndim parameter, but they cannot help if the input file has some error. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] plotband.x could not get filename
Yan wrote: > call get_file ( filename ) > - open(unit=1,file='filename',form='formatted') there is no such line. The correct line is open(unit=1,file=filename,form='formatted') > + open(unit=1,file='myFileName',form='formatted') this will open a file called myFileName. > after recompilation, now /plotband.x works with this file. > I think there is something wrong with the subroutine 'get_file' > (from flib/inpfile.f90), but I don't know exactly where. there is nothing wrong with subroutine get_file. It's your system call "iargc" that doesn't work (it returns -1 instead of the number of arguments) Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Convergence Problem
On Thu, 16 Apr 2009 08:43:06 +0200, Gabriele Sclauzero wrote: > have you tried a different mixing mode? I don't know if this is well > suited for slab > calculations. It is. cheers -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] plotband.x could not get filename
Dear Paolo, Thank you for your reply. I tests iargc with test.f90, it works and returns correct number of arguments. !test.f90- PROGRAM test IMPLICIT NONE INTEGER :: iargc, nargs nargs = iargc() write(*,*) nargs RETURN END PROGRAM !end- bash-3.2$ gfortran test.f90 -o test bash-3.2$ ./test 0 bash-3.2$ ./test 1 1 2 Could you give me some more hint about how to locate and fix this problem? Thank you. Yan On 2009/04/16 Thursday 17:16:33 Paolo Giannozzi wrote: > there is nothing wrong with subroutine get_file. It's your system > call "iargc" that doesn't work (it returns -1 instead of the > number of arguments) -- Ren, Yan | Tel: +8610-8264-8102 Institute of Physics, Chinese Academy of Sciences, Beijing, China --- Light is scream from another world. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/663128e3/attachment.htm
[Pw_forum] propagation direction in the input file for dynmat.x
Dear all users, Now I've a question on the polar materials. In order to get LO-TO splitting, you know, we need to use dynmat.x. In the input file for dynmat.x, we need input q(1), q(2), and q(3), that is, the propagation direction. I don't know how to choose this direction. My system has hexagonal symmetry and its primitive cell is rhombohedral. Any suggestions are welcome. Thanks in advance. Bests, Yanling Li, Institute of Solid states physics, CAS, P. R. China. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/81540a1e/attachment.htm
[Pw_forum] How to compute the average Coulomb repulse U and exchange parameter J
Dear friends, Have you ever computed the average Coulomb repulse U and exchange parameter J by pwscf. Could someone give some more detailed explanation about how to process the output to get the U and J. I have read this pape(PHYSICAL REVIEW B 71, 035105, 2005), but I am still confusing about how to get U. Thank you in advance. All the best, Zhi Li --- Ex5 group Extreme Condition Physics, Institute of Physics, Chinese Academy of Sciences, P. O. Box 603, Beijing, 100190, People?s Republic of China pw_forum-request at pwscf.org ?: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > >1. Re: Convergence Problem (??) >2. Re: Convergence Problem (??) >3. Re: Convergence Problem (Prasenjit Ghosh) >4. Re: Convergence Problem (Gabriele Sclauzero) > > > -- > > Message: 1 > Date: Thu, 16 Apr 2009 11:31:53 +0800 > From: ?? > Subject: Re: [Pw_forum] Convergence Problem > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > maybe the ecutwfc value is small. > -- next part -- > An HTML attachment was scrubbed... > URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/ db25a9e5/attachment.html > > -- > > Message: 2 > Date: Wed, 15 Apr 2009 22:42:42 -0500 > From: ?? > Subject: Re: [Pw_forum] Convergence Problem > To: PWSCF Forum > Message-ID: > <98e7a0810904152042y7cb45757v5ee316165c8a8315 at mail.gmail.com> > Content-Type: text/plain; charset=GB2312 > > Thanks for your advice, Deng. > > Yang > > 2009/4/15 ?? : >> maybe the ecutwfc value is small. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > > -- > University of Nebraska at Lincoln > > > -- > > Message: 3 > Date: Thu, 16 Apr 2009 07:57:38 +0200 > From: Prasenjit Ghosh > Subject: Re: [Pw_forum] Convergence Problem > To: PWSCF Forum > Message-ID: > <627e0ffa0904152257r2552670cg902685e718d73022 at mail.gmail.com> > Content-Type: text/plain; charset="gb2312" > > Hi Yang, > > Here are a few general suggestions: > > (1) Check the convergence wrt to vacuum (distance between periodic images). > In ur case it seems too small to me, as a result of which the periodic > images are interacting. I think this is specially important for ur case > because ur having an external electric field. > > (2) check convergence wrt ecutrho & ecutwfc. Ususally ecutrho is 10-12 times > ecutwfc. (probably ur wave fn is not converged) > > (3) a value of mixing beta=0.05 is too low. Such a low value often implies > that you don't move the electrons at all..hence its not very > effectiveaccording to my experience, at least for cal. without > electric field, a value of 0.2-0.3 works well. > > (4) Also you are doing a slab cal. and usually either a few layers at the > bottom or a few in the middle are kept fixed (although this should not > affect ur electronic minimization). > > With regards, > Prasenjit. > > > > (5) ur value of conv_thr seem too high.at least u should use the default > value. But I would suggest u to use something of the order of 10^-8. > > 2009/4/16 ?? > >> Thanks for your advice, Deng. >> >> Yang >> >> 2009/4/15 ?? : >> > maybe the ecutwfc value is small. >> > >> > ___ >> > Pw_forum mailing list >> > Pw_forum at pwscf.org >> > http://www.democritos.it/mailman/listinfo/pw_forum >> > >> > >> >> >> >> -- >> University of Nebraska at Lincoln >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > PRASENJIT GHOSH, > POST-DOC
[Pw_forum] plotband.x could not get filename
Yan wrote: > Thank you for your reply. I tests iargc with test.f90, it works and > returns correct number of arguments. so it has to work in plotband.x as well (if you are linking the same object, of course) P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] propagation direction in the input file for dynmat.x
Dear Li, This one can be done using matdyn.x, too. >My system has hexagonal symmetry and its primitive cell is rhombohedral. If the difference in between number of atoms not too much, I would prefer hexagonal, as it has higher symmetry and this will make things easier.
[Pw_forum] ensemble DFT vs "PWSCF" DFT in metals
Hi, I am curious about the difference between the ensemble DFT method implemented in CP and the smeared DFT used in PWSCF with Methfessel-Paxton smearing. ?What is better for what system? -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/c393a22d/attachment.htm
