Thank you all, your suggestion were very very useful!!! Thank you again!!! Il giorno 29/apr/2014, alle ore 12:00, pw_forum-request at pwscf.org ha scritto:
> Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/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: binding energy of molecular oxygen (Junxiang Chen) > 2. Re: binding energy of molecular oxygen (Lorenzo Paulatto) > 3. Re: binding energy of molecular oxygen (Junxiang Chen) > 4. Re: binding energy of molecular oxygen (Giuseppe Mattioli) > 5. Re: Fwd: Error when using wannier_ham.x for graphene (jiaxu yan) > 6. convergence (Tommaso Francese) > 7. Re: convergence (Ij?s Mari) > 8. Re: convergence (Arles V. Gil Rebaza) > 9. Re: convergence (Paolo Giannozzi) > 10. Re: possibility of relax calculations with saw-tooth > potentials (tefield) (Rajdeep Banerjee) > 11. Re: DFT+U convergence (Zarah Baiyee) > 12. Re: Fwd: Error when using wannier_ham.x for graphene > (Dmitry Korotin) > 13. Re: Fwd: Error when using wannier_ham.x for graphene (jiaxu yan) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 28 Apr 2014 18:57:12 +0800 > From: "Junxiang Chen" <cjxxjc729 at gmail.com> > Subject: Re: [Pw_forum] binding energy of molecular oxygen > To: "'PWSCF Forum'" <pw_forum at pwscf.org> > Message-ID: <00e501cf62d0$9e7103c0$db530b40$@gmail.com> > Content-Type: text/plain; charset="utf-8" > > Well , H2O and O2, which will be more accurate, by using DFT-GGA? Or both are > inaccurate? > > Best wishes! > > -----Original Message----- > From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On > Behalf Of Giuseppe Mattioli > Sent: Monday, April 28, 2014 4:33 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] binding energy of molecular oxygen > > > Dear Junxiang Chen > If you keep in mind that DFT-GGA is probably one of the less accurate > ab-initio methods (also when you do your best), your result seems not to be > "far from experiment value". I would rather write in a paper that such a > result is "reasonably similar to the experimental > value"...:-) > HTH > > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting Junxiang Chen <cjxxjc729 at gmail.com>: > >> Dear all, >> >> >> >> The same problem as >> http://qe-forge.org/pipermail/pw_forum/2009-November/089525.html , the >> binding energy of detached O2 is 6.57eV, which is far from experiment >> value ( 5.12eV ), or 5.7eV in this page. >> >> >> >> >> >> Input file ( O2 ): >> >> >> >> &SYSTEM >> >> ibrav = 12, >> >> celldm(1) = 16.0348541363689, >> >> celldm(2) = 1.52752767, >> >> celldm(3) = 2.665651575, >> >> celldm(4) = -0.3273333438252, >> >> nat = 2, >> >> ntyp = 1, >> >> ecutwfc = 45, >> >> ecutrho = 400, >> >> occupations = 'smearing' , >> >> degauss = 0.01, >> >> smearing = 'methfessel-paxton' , >> >> nspin = 2, >> >> starting_magnetization(1) = 1, >> >> / >> >> &ELECTRONS >> >> electron_maxstep = 200, >> >> conv_thr = 1.D-6, >> >> mixing_beta = 0.4, >> >> mixing_mode = 'local-TF' , >> >> / >> >> &IONS >> >> ion_dynamics = 'bfgs' , >> >> / >> >> ATOMIC_SPECIES >> >> O 15.9994 O.pbe-rrkjus.UPF >> >> ATOMIC_POSITIONS crystal >> >> O 0.217969593 0.389882242 0.401960243 >> >> O 0.217971037 0.389881524 0.456565745 >> >> K_POINTS automatic >> >> 5 5 2 0 0 0 >> >> >> >> >> >> The binding energy is calculated by BE=EO2-2*EO* and BE=6.57eV >> >> >> >> >> >> >> >> Could anyone tells me what's wrong? >> >> >> >> >> >> ------------------------------------------------------- >> >> Junxiang Chen >> >> Ph.D. candidate >> >> Department of chemistry and molecular >> >> Wuhan University >> >> Wuhan, China >> >> Email: cjxxjc729 at gmail.com <mailto:cjxxjc729 at gmail.com> >> >> >> >> >> >> ------------------------------------------------------- >> >> Junxiang Chen >> >> Ph.D. candidate >> >> Department of chemistry and molecular >> >> Wuhan University >> >> Wuhan, China >> >> Email: cjxxjc729 at gmail.com >> >> QQ: 95508097 > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent libres et ?gaux en > droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? > commune > - Article 2 - Le but de toute association politique est la conservation des > droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > > ------------------------------ > > Message: 2 > Date: Mon, 28 Apr 2014 13:34:07 +0200 > From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] binding energy of molecular oxygen > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <535E3CAF.1070800 at impmc.upmc.fr> > Content-Type: text/plain; charset="iso-8859-1" > > > On 04/28/2014 10:52 AM, Junxiang Chen wrote: >> >> Input file (O) almost the same as O2 >> >> / >> >> &SYSTEM >> >> ibrav = 12, >> >> celldm(1) = 16.0348541363689, >> >> celldm(2) = 1.52752767, >> >> celldm(3) = 2.665651575, >> >> celldm(4) = -0.3273333438252, >> >> nat = 1, >> >> ntyp = 1, >> >> ecutwfc = 45, >> >> ecutrho = 400, >> >> occupations = 'smearing' , >> >> degauss = 0.01, >> >> smearing = 'methfessel-paxton' , >> >> nspin = 2, >> >> starting_magnetization(1) = 1, >> >> / >> >> &ELECTRONS >> >> electron_maxstep = 200, >> >> conv_thr = 1.D-6, >> >> mixing_beta = 0.4, >> >> mixing_mode = 'local-TF' , >> >> / >> >> &IONS >> >> ion_dynamics = 'bfgs' , >> >> / >> >> ATOMIC_SPECIES >> >> O 15.9994 O.pbe-rrkjus.UPF >> >> ATOMIC_POSITIONS crystal >> >> O 0.217969593 0.389882242 0.401960243 >> >> K_POINTS automatic >> >> 5 5 2 0 0 0 >> > > > Sorry, I only just noticed the K_POINT... why are you using anything > different from Gamma? This is supposed to be an isolated system, isn't it? > > > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 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/20140428/7f0d0c77/attachment-0001.html > > > ------------------------------ > > Message: 3 > Date: Mon, 28 Apr 2014 20:30:17 +0800 > From: Junxiang Chen <cjxxjc729 at gmail.com> > Subject: Re: [Pw_forum] binding energy of molecular oxygen > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <E3F8369B-64DB-403C-8EC1-A19BBD04FCC4 at gmail.com> > Content-Type: text/plain; charset="utf-8" > > > yes it is an isolated system > > this cell had been used to calculate other models kpoint has already been > tested to reach the convergence > > i just want a free energy of O2 right away so i copy the cell and modify the > molecule and its location directly > >> ? 2014?4?28??19:34?Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> ??? >> >> >>> On 04/28/2014 10:52 AM, Junxiang Chen wrote: >>> Input file (O) almost the same as O2 >>> >>> / >>> &SYSTEM >>> ibrav = 12, >>> celldm(1) = 16.0348541363689, >>> celldm(2) = 1.52752767, >>> celldm(3) = 2.665651575, >>> celldm(4) = -0.3273333438252, >>> nat = 1, >>> ntyp = 1, >>> ecutwfc = 45, >>> ecutrho = 400, >>> occupations = 'smearing' , >>> degauss = 0.01, >>> smearing = 'methfessel-paxton' , >>> nspin = 2, >>> starting_magnetization(1) = 1, >>> / >>> &ELECTRONS >>> electron_maxstep = 200, >>> conv_thr = 1.D-6, >>> mixing_beta = 0.4, >>> mixing_mode = 'local-TF' , >>> / >>> &IONS >>> ion_dynamics = 'bfgs' , >>> / >>> ATOMIC_SPECIES >>> O 15.9994 O.pbe-rrkjus.UPF >>> ATOMIC_POSITIONS crystal >>> O 0.217969593 0.389882242 0.401960243 >>> K_POINTS automatic >>> 5 5 2 0 0 0 >> >> >> Sorry, I only just noticed the K_POINT... why are you using anything >> different from Gamma? This is supposed to be an isolated system, isn't it? >> >> >> >> -- >> Dr. Lorenzo Paulatto >> IdR @ IMPMC -- CNRS & Universit? Paris 6 >> +33 (0)1 44 275 084 / skype: paulatz >> http://www-int.impmc.upmc.fr/~paulatto/ >> 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140428/7e983c5f/attachment-0001.html > > > ------------------------------ > > Message: 4 > Date: Mon, 28 Apr 2014 15:45:43 +0200 > From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > Subject: Re: [Pw_forum] binding energy of molecular oxygen > To: pw_forum at pwscf.org > Message-ID: > <20140428154543.Horde.ys9iwiw56hslbUPFOuPiSA1 at webmail.sic.rm.cnr.it> > Content-Type: text/plain; charset=UTF-8; format=flowed; DelSp=Yes > > > Only to stress the fact that you are not calculating any "free" > energy, but only the "internal" energy, given that there is no entropy > contribution in your calculations. > HTH > Giuseppe > > Giuseppe Mattioli > ISM-CNR > Italy > > Quoting Junxiang Chen <cjxxjc729 at gmail.com>: > >> yes it is an isolated system >> >> this cell had been used to calculate other models kpoint has already >> been tested to reach the convergence >> >> i just want a free energy of O2 right away so i copy the cell and >> modify the molecule and its location directly >> >>> ? 2014?4?28??19:34?Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> ??? >>> >>> >>>> On 04/28/2014 10:52 AM, Junxiang Chen wrote: >>>> Input file (O) almost the same as O2 >>>> >>>> / >>>> &SYSTEM >>>> ibrav = 12, >>>> celldm(1) = 16.0348541363689, >>>> celldm(2) = 1.52752767, >>>> celldm(3) = 2.665651575, >>>> celldm(4) = -0.3273333438252, >>>> nat = 1, >>>> ntyp = 1, >>>> ecutwfc = 45, >>>> ecutrho = 400, >>>> occupations = 'smearing' , >>>> degauss = 0.01, >>>> smearing = 'methfessel-paxton' , >>>> nspin = 2, >>>> starting_magnetization(1) = 1, >>>> / >>>> &ELECTRONS >>>> electron_maxstep = 200, >>>> conv_thr = 1.D-6, >>>> mixing_beta = 0.4, >>>> mixing_mode = 'local-TF' , >>>> / >>>> &IONS >>>> ion_dynamics = 'bfgs' , >>>> / >>>> ATOMIC_SPECIES >>>> O 15.9994 O.pbe-rrkjus.UPF >>>> ATOMIC_POSITIONS crystal >>>> O 0.217969593 0.389882242 0.401960243 >>>> K_POINTS automatic >>>> 5 5 2 0 0 0 >>> >>> >>> Sorry, I only just noticed the K_POINT... why are you using >>> anything different from Gamma? This is supposed to be an isolated >>> system, isn't it? >>> >>> >>> >>> -- >>> Dr. Lorenzo Paulatto >>> IdR @ IMPMC -- CNRS & Universit? Paris 6 >>> +33 (0)1 44 275 084 / skype: paulatz >>> http://www-int.impmc.upmc.fr/~paulatto/ >>> 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 > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > > > > ------------------------------ > > Message: 5 > Date: Mon, 28 Apr 2014 22:20:59 +0800 > From: jiaxu yan <yanjiaxu at gmail.com> > Subject: Re: [Pw_forum] Fwd: Error when using wannier_ham.x for > graphene > To: pw_forum at pwscf.org > Message-ID: > <CAHzdsst+XxU9PRsH42peR9m=zEDZqVF1O+QowpiDvHmcucKmsQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi > > I have followed Sclauzero Gabriele's suggestions and the error still occur: > > > > > * > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine wannier_proj (1): wrong orthogonalization on > k-point > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* > > Anyone know about it? All related files are attached... > > Wayne, Yan > Division of Physics and Applied Physics > School of Physical and Mathematical Sciences > Nanyang Technological University, Singapore > yanjiaxu at gmail.com <http://pwscf.org/mailman/listinfo/pw_forum> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140428/bc3eff04/attachment-0001.html > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: graphene.scf > Type: application/octet-stream > Size: 801 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140428/bc3eff04/attachment-0004.obj > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: graphene.nscf > Type: application/octet-stream > Size: 7644 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140428/bc3eff04/attachment-0005.obj > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: wannier_hamilt.in > Type: application/octet-stream > Size: 153 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140428/bc3eff04/attachment-0006.obj > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: wannier_hamilt.out > Type: application/octet-stream > Size: 1831 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140428/bc3eff04/attachment-0007.obj > > > ------------------------------ > > Message: 6 > Date: Mon, 28 Apr 2014 18:33:57 +0200 > From: Tommaso Francese <neutrinofrancese at gmail.com> > Subject: [Pw_forum] convergence > To: pw_forum at pwscf.org > Message-ID: <CF92F19B-9461-438C-9DC5-CAC956433DD8 at gmail.com> > Content-Type: text/plain; charset="windows-1252" > > Dear all, > i?m trying to make a scf calculation for having the DOS of tetragonal > zirconia. But it doesn?t reach convergence. Can anyone help me define where > i?m making mistakes? > Thanks in advance, > Tommaso Francese > C? Foscari University > > > The code is: > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/***/QE/espresso-5.0.2/tmp/' , > pseudo_dir = '/home/***/upf_files/' , > prefix = 'tetragonal' , > disk_io = 'default' , > / > &SYSTEM > ibrav = 6, > celldm(1) = 3.588, > celldm(3) = 5.217, > nat = 24, > ntyp = 2, > ecutwfc = 40 , > ecutrho = 160 , > nbnd = 80, > input_dft = 'B3LYP' , > occupations = 'tetrahedra' , > smearing = 'marzari-vanderbilt' , > exxdiv_treatment = 'gygi-baldereschi' , > nqx1 = 4 , > nqx2 = 4 , > nqx3 = 12 , > / > &ELECTRONS > conv_thr = 1.D-4 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > diago_full_acc = .true. , > / > ATOMIC_SPECIES > Zr 91.22400 Zr.pz-mt_fhi.UPF > O 15.99900 O.pz-mt_fhi.UPF > ATOMIC_POSITIONS alat > Zr 0.750000000 0.250000000 0.250000000 > Zr 0.250000000 0.750000000 0.250000000 > Zr 0.250000000 0.250000000 0.750000000 > Zr 0.750000000 0.750000000 0.750000000 > Zr 0.750000000 0.750000000 0.250000000 > Zr 0.250000000 0.250000000 0.250000000 > Zr 0.250000000 0.750000000 0.750000000 > Zr 0.750000000 0.250000000 0.750000000 > O 0.250000000 0.250000000 0.060200000 > O 0.750000000 0.750000000 0.060200000 > O 0.250000000 0.750000000 0.560200000 > O 0.750000000 0.250000000 0.560200000 > O 0.250000000 0.750000000 0.439800000 > O 0.750000000 0.250000000 0.439800000 > O 0.250000000 0.250000000 0.939800000 > O 0.750000000 0.750000000 0.939800000 > O 0.250000000 0.250000000 0.439800000 > O 0.750000000 0.750000000 0.439800000 > O 0.250000000 0.750000000 0.939800000 > O 0.750000000 0.250000000 0.939800000 > O 0.250000000 0.750000000 0.060200000 > O 0.750000000 0.250000000 0.060200000 > O 0.250000000 0.250000000 0.560200000 > O 0.750000000 0.750000000 0.560200000 > K_POINTS automatic > 4 4 12 1 1 1 > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140428/a40cba6c/attachment-0001.html > > > ------------------------------ > > Message: 7 > Date: Mon, 28 Apr 2014 16:47:29 +0000 > From: Ij?s Mari <mari.ijas at aalto.fi> > Subject: Re: [Pw_forum] convergence > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <2A3F4868-4D4E-4C91-B822-35F00847DDD2 at eng.cam.ac.uk> > Content-Type: text/plain; charset="windows-1252" > > Dear Tommasco, > > one thing that I find a bit weird is your k-point sampling - your unit cell > is much longer in the z-direction than in x and y but still, you use a denser > k sampling in the reciprocal space? > > I?d rather try, for instance 12x12x4 grid (unless you have a reason to expect > a flat dispersion in x and y) > > Mari > > On 28 Apr 2014, at 17:33, Tommaso Francese <neutrinofrancese at > gmail.com<mailto:neutrinofrancese at gmail.com>> wrote: > > Dear all, > i?m trying to make a scf calculation for having the DOS of tetragonal > zirconia. But it doesn?t reach convergence. Can anyone help me define where > i?m making mistakes? > Thanks in advance, > Tommaso Francese > C? Foscari University > > > The code is: > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/***/QE/espresso-5.0.2/tmp/' , > pseudo_dir = '/home/***/upf_files/' , > prefix = 'tetragonal' , > disk_io = 'default' , > / > &SYSTEM > ibrav = 6, > celldm(1) = 3.588, > celldm(3) = 5.217, > nat = 24, > ntyp = 2, > ecutwfc = 40 , > ecutrho = 160 , > nbnd = 80, > input_dft = 'B3LYP' , > occupations = 'tetrahedra' , > smearing = 'marzari-vanderbilt' , > exxdiv_treatment = 'gygi-baldereschi' , > nqx1 = 4 , > nqx2 = 4 , > nqx3 = 12 , > / > &ELECTRONS > conv_thr = 1.D-4 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > diago_full_acc = .true. , > / > ATOMIC_SPECIES > Zr 91.22400 Zr.pz-mt_fhi.UPF > O 15.99900 O.pz-mt_fhi.UPF > ATOMIC_POSITIONS alat > Zr 0.750000000 0.250000000 0.250000000 > Zr 0.250000000 0.750000000 0.250000000 > Zr 0.250000000 0.250000000 0.750000000 > Zr 0.750000000 0.750000000 0.750000000 > Zr 0.750000000 0.750000000 0.250000000 > Zr 0.250000000 0.250000000 0.250000000 > Zr 0.250000000 0.750000000 0.750000000 > Zr 0.750000000 0.250000000 0.750000000 > O 0.250000000 0.250000000 0.060200000 > O 0.750000000 0.750000000 0.060200000 > O 0.250000000 0.750000000 0.560200000 > O 0.750000000 0.250000000 0.560200000 > O 0.250000000 0.750000000 0.439800000 > O 0.750000000 0.250000000 0.439800000 > O 0.250000000 0.250000000 0.939800000 > O 0.750000000 0.750000000 0.939800000 > O 0.250000000 0.250000000 0.439800000 > O 0.750000000 0.750000000 0.439800000 > O 0.250000000 0.750000000 0.939800000 > O 0.750000000 0.250000000 0.939800000 > O 0.250000000 0.750000000 0.060200000 > O 0.750000000 0.250000000 0.060200000 > O 0.250000000 0.250000000 0.560200000 > O 0.750000000 0.750000000 0.560200000 > K_POINTS automatic > 4 4 12 1 1 1 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org<mailto: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/20140428/ccd344ff/attachment-0001.html > > > ------------------------------ > > Message: 8 > Date: Mon, 28 Apr 2014 13:58:48 -0300 > From: "Arles V. Gil Rebaza" <arvifis at gmail.com> > Subject: Re: [Pw_forum] convergence > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CABEdBFPykvsoYdC74_e1F1v=13VUYeAU6gdqrwAPnz5n27kZtw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Tommaso, in your input file are some miskates, celldm(3) = 5.217 ...??? > please read la manual of QE, celldm(3) means c/a, i.e. 3.588/5.217. > Why a k-mesh of 4 4 12, maybe you sholud try 12 12 4, !!! or optimize the > value of k-points., ecutwfc = 40 ..?? are you sure..!!?? > > Best > > PhD. Arles V. Gil Rebaza > Instituto de F?sica de La Plata > La Plata - Argentina > > > > 2014-04-28 13:33 GMT-03:00 Tommaso Francese <neutrinofrancese at gmail.com>: > >> Dear all, >> i?m trying to make a scf calculation for having the DOS of tetragonal >> zirconia. But it doesn?t reach convergence. Can anyone help me define where >> i?m making mistakes? >> Thanks in advance, >> Tommaso Francese >> C? Foscari University >> >> >> The code is: >> >> >> &CONTROL >> calculation = 'scf' , >> restart_mode = 'from_scratch' , >> outdir = '/home/***/QE/espresso-5.0.2/tmp/' , >> pseudo_dir = '/home/***/upf_files/' , >> prefix = 'tetragonal' , >> disk_io = 'default' , >> / >> &SYSTEM >> ibrav = 6, >> celldm(1) = 3.588, >> celldm(3) = 5.217, >> nat = 24, >> ntyp = 2, >> ecutwfc = 40 , >> ecutrho = 160 , >> nbnd = 80, >> input_dft = 'B3LYP' , >> occupations = 'tetrahedra' , >> smearing = 'marzari-vanderbilt' , >> exxdiv_treatment = 'gygi-baldereschi' , >> nqx1 = 4 , >> nqx2 = 4 , >> nqx3 = 12 , >> / >> &ELECTRONS >> conv_thr = 1.D-4 , >> mixing_mode = 'plain' , >> mixing_beta = 0.7 , >> diagonalization = 'david' , >> diago_full_acc = .true. , >> / >> ATOMIC_SPECIES >> Zr 91.22400 Zr.pz-mt_fhi.UPF >> O 15.99900 O.pz-mt_fhi.UPF >> ATOMIC_POSITIONS alat >> Zr 0.750000000 0.250000000 0.250000000 >> Zr 0.250000000 0.750000000 0.250000000 >> Zr 0.250000000 0.250000000 0.750000000 >> Zr 0.750000000 0.750000000 0.750000000 >> Zr 0.750000000 0.750000000 0.250000000 >> Zr 0.250000000 0.250000000 0.250000000 >> Zr 0.250000000 0.750000000 0.750000000 >> Zr 0.750000000 0.250000000 0.750000000 >> O 0.250000000 0.250000000 0.060200000 >> O 0.750000000 0.750000000 0.060200000 >> O 0.250000000 0.750000000 0.560200000 >> O 0.750000000 0.250000000 0.560200000 >> O 0.250000000 0.750000000 0.439800000 >> O 0.750000000 0.250000000 0.439800000 >> O 0.250000000 0.250000000 0.939800000 >> O 0.750000000 0.750000000 0.939800000 >> O 0.250000000 0.250000000 0.439800000 >> O 0.750000000 0.750000000 0.439800000 >> O 0.250000000 0.750000000 0.939800000 >> O 0.750000000 0.250000000 0.939800000 >> O 0.250000000 0.750000000 0.060200000 >> O 0.750000000 0.250000000 0.060200000 >> O 0.250000000 0.250000000 0.560200000 >> O 0.750000000 0.750000000 0.560200000 >> K_POINTS automatic >> 4 4 12 1 1 1 >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > ###---------> Arles V. <---------### > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140428/0cc6c1f8/attachment-0001.html > > > ------------------------------ > > Message: 9 > Date: Mon, 28 Apr 2014 19:27:43 +0200 > From: Paolo Giannozzi <paolo.giannozzi at uniud.it> > Subject: Re: [Pw_forum] convergence > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1398706063.18824.3.camel at pania.fastwebnet.it> > Content-Type: text/plain; charset="UTF-8" > > On Mon, 2014-04-28 at 18:33 +0200, Tommaso Francese wrote: > >> occupations = 'tetrahedra' , > > tetrahedra are not in principle suitable for scf calculations ... > >> smearing = 'marzari-vanderbilt' > > ... and this option is incompaticle with the previous one > > P. > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > ------------------------------ > > Message: 10 > Date: Mon, 28 Apr 2014 23:34:39 +0530 > From: Rajdeep Banerjee <rajdeep.jzs at gmail.com> > Subject: Re: [Pw_forum] possibility of relax calculations with > saw-tooth potentials (tefield) > To: pw_forum at pwscf.org > Message-ID: > <CA+YfB7R22NLFhaBOy7VpZzgwUwr-4ead7UX+6u1cDcWq3hO0VA at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Sclauzero Gabriele, > thank you very much for your > suggestion. If I may I'd like to ask another question: > If my structure is already optimized and I want to see the effect of > electric field on the band gap then are the following steps correct? > 1. start with the optimized structure and relax it under the electric field > (using tefield) > 2. use the relax structure to do scf, nscf and dos. > > Thanks in advance. > Rajdeep Banerjee > (Ph. D. student) > JNCASR, Bangalore, > India > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140428/a0008125/attachment-0001.html > > > ------------------------------ > > Message: 11 > Date: Tue, 29 Apr 2014 10:38:40 +0800 > From: Zarah Baiyee <z.baiyee at gmail.com> > Subject: Re: [Pw_forum] DFT+U convergence > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAHr53h=j8msBj+z5r7BqFd0G95eDeaT-Csh-wNWj-cSCdxq-Dw at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Giuseppe, > > Thanks for this. > > Regards > > > On Mon, Apr 28, 2014 at 4:26 PM, Giuseppe Mattioli < > giuseppe.mattioli at ism.cnr.it> wrote: > >> >> Dear Zarah >> It's a kind of semiempirical (not a kind of magic, anyway...:-)), but >> when you deal with metal oxides you may try to correct with +U the O >> 2p shell. Sometimes the DFT+U(metal,oxygen) approach helps to reach >> convergence more smoothly than DFT+U(metal). You may want to look at >> >> Himmetoglu, B.; Floris, A.; de Gironcoli, S.; Cococcioni, M. Int. J. >> Quantum Chem. 2014, 114, 14-49. >> Mattioli, G.; Alippi, P.; Filippone, F.; Caminiti, R.; Amore >> Bonapasta, A. J. Phys. Chem. C 2010, 21694-21704, 114. >> >> HTH >> >> Giuseppe >> >> Giuseppe Mattioli >> ISM-CNR >> Italy >> >> Quoting Zarah Baiyee <z.baiyee at gmail.com>: >> >>> Dear All, >>> >>> I am working on a perovskite system, BaFeO3, and trying to include a >>> hubbard correction for the Fe cation, yet struggling with convergence. I >>> have read on previous posts, that convergence can be difficult using the >>> pbe x-change correlation, therefore I have tried both with my initial pbe >>> PPs and LDA PPs yet still struggling. >>> >>> Please find attached, the input files any advice would be much >> appreciated. >>> >>> Kind Regards >>> >>> Zarah >> >> >> -- >> ******************************************************** >> - Article premier - Les hommes naissent et demeurent >> libres et ?gaux en droits. Les distinctions sociales >> ne peuvent ?tre fond?es que sur l'utilit? commune >> - Article 2 - Le but de toute association politique >> est la conservation des droits naturels et >> imprescriptibles de l'homme. Ces droits sont la libert?, >> la propri?t?, la s?ret? et la r?sistance ? l'oppression. >> ******************************************************** >> >> Giuseppe Mattioli >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA >> v. Salaria Km 29,300 - C.P. 10 >> I 00015 - Monterotondo Stazione (RM) >> Tel + 39 06 90672836 - Fax +39 06 90672316 >> E-mail: <giuseppe.mattioli at ism.cnr.it> >> >> _______________________________________________ >> 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/20140429/0610129c/attachment-0001.html > > > ------------------------------ > > Message: 12 > Date: Tue, 29 Apr 2014 11:15:03 +0600 > From: Dmitry Korotin <dmitry at korotin.name> > Subject: Re: [Pw_forum] Fwd: Error when using wannier_ham.x for > graphene > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CADfewa4W0HD5yY+CHF04OvV4GyxTp5RZQR7r-UT=8utBXw7WFQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Helllo, > it looks like you have chosen a wrong set of energy bands for projecting > procedure. > That is the output of projwfc.x for you graphene structure: > ------ > state # 1: atom 1 (C ), wfc 1 (l=0 m= 1) > state # 2: atom 1 (C ), wfc 2 (l=1 m= 1) > state # 3: atom 1 (C ), wfc 2 (l=1 m= 2) > state # 4: atom 1 (C ), wfc 2 (l=1 m= 3) > state # 5: atom 2 (C ), wfc 1 (l=0 m= 1) > state # 6: atom 2 (C ), wfc 2 (l=1 m= 1) > state # 7: atom 2 (C ), wfc 2 (l=1 m= 2) > state # 8: atom 2 (C ), wfc 2 (l=1 m= 3) > > k = 0.0000000000 0.0000000000 0.0000000000 > ==== e( 1) = -20.53160 eV ==== > psi = 0.490*[# 1]+0.490*[# 5]+ > |psi|^2 = 0.981 > ==== e( 2) = -8.84241 eV ==== > psi = 0.474*[# 2]+0.474*[# 6]+ > |psi|^2 = 0.948 > ==== e( 3) = -4.04773 eV ==== > psi = 0.249*[# 3]+0.249*[# 4]+0.249*[# 7]+0.249*[# 8]+ > |psi|^2 = 0.997 > ==== e( 4) = -4.04773 eV ==== > psi = 0.249*[# 3]+0.249*[# 4]+0.249*[# 7]+0.249*[# 8]+ > |psi|^2 = 0.997 > ==== e( 5) = 2.24270 eV ==== > psi = 0.004*[# 1]+0.004*[# 5]+ > |psi|^2 = 0.008 > ------ > According to wannier_ham.in file you are interested in states number 4 and > 8 (p 3 states). And you suggest that these two states corresponds to bands > number 4 and 5. > As you can see from the listing above there are no any components of states > 4 or 8 for band number 5 at Gamma-point. That is why the projection > procedure fails at Gamma (an integer number in the string " Error in > routine wannier_proj (1):" means the k-point number where a problem arises). > > I would advice you: > 1) to compute the band structure of the compound > 2) To define the energy interval (in eV) for bands under consideration > 3) to use use_energy_int = .true. option and to define the bands set for > projection via the minimum and maximum energy values like: > > Wannier# 1 -4.5 2.95 > atom 1 > p 3 1.0 > Wannier# 2 -4.5 2.95 > atom 2 > p 3 1.0 > > Hope it helps :) > > > 2014-04-28 20:20 GMT+06:00 jiaxu yan <yanjiaxu at gmail.com>: > >> Hi >> >> I have followed Sclauzero Gabriele's suggestions and the error still >> occur: >> >> >> >> >> * >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> Error in routine wannier_proj (1): wrong orthogonalization on >> k-point >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* >> >> Anyone know about it? All related files are attached... >> >> Wayne, Yan >> Division of Physics and Applied Physics >> School of Physical and Mathematical Sciences >> Nanyang Technological University, Singapore >> yanjiaxu at gmail.com <http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Best regards, > Dr. Dmitry Korotin > > Institute of Metal Physics > S. Kovalevskaya, 18 > 620990 Yekaterinburg > Russia > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c9a34991/attachment-0001.html > > > ------------------------------ > > Message: 13 > Date: Tue, 29 Apr 2014 17:14:29 +0800 > From: jiaxu yan <yanjiaxu at gmail.com> > Subject: Re: [Pw_forum] Fwd: Error when using wannier_ham.x for > graphene > To: pw_forum at pwscf.org > Message-ID: > <CAHzdssv3THfRYaU7VTA3PsEJd7Xf-1COxYYTkYbju4gZDdMz3g at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi > > > > I have tried all possible methods, but it always failed, even try fitting > all bands (Pls see the attached files). Any help...[?] > > > > Wayne, Yan > > Division of Physics and Applied Physics > > School of Physical and Mathematical Sciences > > Nanyang Technological University, Singapore > > yanjiaxu at gmail.com > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c80bbaf2/attachment-0001.html > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: not available > Type: image/gif > Size: 104 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c80bbaf2/attachment-0001.gif > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: graphene.scf > Type: application/octet-stream > Size: 694 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c80bbaf2/attachment-0004.obj > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: graphene.nscf > Type: application/octet-stream > Size: 7656 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c80bbaf2/attachment-0005.obj > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: wannier_hamilt.in > Type: application/octet-stream > Size: 377 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c80bbaf2/attachment-0006.obj > > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: wannier_hamilt.out > Type: application/octet-stream > Size: 3069 bytes > Desc: not available > Url : > http://pwscf.org/pipermail/pw_forum/attachments/20140429/c80bbaf2/attachment-0007.obj > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 81, Issue 29 > ****************************************