Dear Sridhar, Thank you for this clarification. So do you mean that d3.x permits to calculate the third-order anharmonic force constants for any arbitrary wavevector (which is not that i found from the tutorial)?
Best regards, Jaona Randrianalisoa University of Reims Le 19/06/2014 12:00, pw_forum-request at pwscf.org a ?crit?: > 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: process killed (toufik esssakhri) > 2. Re: calculation of lifetime due to anharmonic phonon?phonon > interaction with QE software (Sridhar Sadasivam) > 3. Re: process killed (Giuseppe Mattioli) > 4. problem with q2r.x (Halima Zaari) > 5. Re: process killed (toufik esssakhri) > 6. hi (Rohollah Zare) > 7. Re: Transmission from PWCOND (Sclauzero Gabriele) > 8. Re: Composition can be replaced by a background charge? > (Stefano Baroni) > 9. QE PSU tutorial: Problem with running band.in file > (Goytia, Michael) > 10. Re: hi (Lorenzo Paulatto) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 18 Jun 2014 11:06:52 +0100 > From: toufik esssakhri <tousak at hotmail.fr> > Subject: Re: [Pw_forum] process killed > To: forum espresso <pw_forum at pwscf.org> > Message-ID: <DUB109-W10D95B5ADC510AF2ABFF4DAD100 at phx.gbl> > Content-Type: text/plain; charset="iso-8859-1" > > thank you very much! > >> I'm afraid I cannot help you more than this, at least without seeing >> your input file. > > this is part of my input file: > ====================================================== > &control > calculation='scf', > prefix='tst-pbe0-fm5fo', > pseudo_dir='/workdir/share/pseudo_sakhraoui', > outdir='/home/ipcms/sakhraoui/scratch', > restart_mode='restart', > verbosity='high', wf_collect = .True., > disk_io=.true., max_seconds=40000, > / > &system > ibrav=6, A=4.18, C=24.72, > nat =38, ntyp=4, > ecutwfc =80, > occupations='smearing', smearing='mv', degauss=0.01, > nspin = 2, starting_magnetization(1)=0.5, > starting_magnetization(2)=0.5, > starting_magnetization(3)=0.3, > input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2, > exxdiv_treatment='gygi-baldereschi', > / > &electrons > mixing_mode = 'local-TF' , > mixing_beta = 0.4, diagonalization = 'david' , > conv_thr = 1.0d-6, electron_maxstep=10000, > / > ATOMIC_SPECIES > Fe1 55.85 Fe.pbe-mt_fhi.UPF > Fe2 55.85 Fe.pbe-mt_fhi.UPF > Rh 102.91 Rh.pbe-mt_fhi.UPF > Mg 24.305 Mg.pbe-mt_fhi.UPF > O 10.999 O.pbe-mt_fhi.UPF > ATOMIC_POSITIONS {angstrom} > .................. > K_POINTS {automatic} > 8 8 2 1 1 1 > > > ====================================================== > > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140618/51ee2b6c/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Wed, 18 Jun 2014 17:42:23 +0530 > From: Sridhar Sadasivam <sridhu88 at gmail.com> > Subject: Re: [Pw_forum] calculation of lifetime due to anharmonic > phonon?phonon interaction with QE software > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CANTo9TvDgjidrtKB3fBOt1CuvctQcSPaG6uJ=8YU6At0qs=y_w at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > QE does not directly calculate phonon lifetimes but it is possible to > calculate the third-order anharmonic force constants from which you can > derive lifetime. d3.x is the program that is used to calculate > third-order > force constants. > Sridhar > Purdue University > > > On Tue, Jun 17, 2014 at 10:44 PM, JAONA RANDRIANALISOA < > jaona.randrianalisoa at univ-reims.fr> wrote: > >> Dear All, >> >> I am new user of Quantum Espresso software and my research focus >> concerns mainly thermal properties of materials (more particularly >> silicon nanostructures). >> >> I would like to know if it is possible to calculate "the lifetime due >> to >> anharmonic phonon?phonon interaction" with >> arbitrary wavevectors with QE package v5.1. >> >> Best regards, >> >> Jaona Randriaalisoa, Assistant Professor >> Universit? de Reims Champagne-Ardenne >> >> _______________________________________________ >> 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/20140618/3c45374b/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Wed, 18 Jun 2014 14:35:13 +0200 > From: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> > Subject: Re: [Pw_forum] process killed > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <201406181435.14324.giuseppe.mattioli at ism.cnr.it> > Content-Type: Text/Plain; charset="iso-8859-1" > > > A general suggestion: try to simplify the calculation to the bone and > check if it works. Then add features until you feel you have reached > convergence, or until the calculation crashes down... > > Some specific suggestions: > >> verbosity='high' > not necessary > >> wf_collect = .True., > not strictly necessary, and sometimes source of i/o or post processing > error. > >> disk_io=.true. > > > +-------------------------------------------------------------------- > Variable: disk_io > > Type: CHARACTER > Default: 'low' > Description: Specifies the amount of disk I/O activity > 'high': save all data to disk at each SCF step > > 'medium': save wavefunctions at each SCF step unless > there is a single k-point per process (in > which > case the behavior is the same as 'low') > > 'low' : store wfc in memory, save only at the end > > 'none': do not save anything, not even at the end > ('scf', 'nscf', 'bands' calculations; some > data > may be written anyway for other > calculations) > > Note that the amount of needed RAM increases as the > amount > of I/O decreases! IMPORTANT: default has been > changed to 'low'. > It is no longer needed to specify 'high' in order to > be able > to restart from an interrupted calculation (see > "restart_mode") > but you cannot restart from disk_io='none' > > +-------------------------------------------------------------------- > >> ecutwfc =80, > I suppose that you have checked the convergence of your PPs wrt > ecutwfc in smaller systems, but 80 Ry may be a bit low... > >> nqx1=2, nqx2=2, nqx3=2, >> K_POINTS {automatic} >> 8 8 2 1 1 1 > > A very demanding sampling! Start with something lower, e.g. > > nqx1=1, nqx2=1, nqx3=1, > K_POINTS {automatic} > 4 4 1 1 1 1 > > or also > > nqx1=1, nqx2=1, nqx3=1, > K_POINTS {automatic} > 2 2 1 1 1 1 > > And check if it works. Then try to use the same setup for your > separate oxide and iron calculations (you reported that such > calculations were fine in a > previous message), and check whether the results obtained by using the > "high" setup are so better than those obtained by using the "low" > setup. > Finally, if you still need a better sampling, then start using a > denser k-point grid rather then a denser q-point grid, e.g., > > nqx1=1, nqx2=1, nqx3=1, > K_POINTS {automatic} > 8 8 2 1 1 1 > > Finally, don't forget to use this: > > > +-------------------------------------------------------------------- > Variable: adaptive_thr > > Type: LOGICAL > Default: .FALSE > Description: If .TRUE. this turns on the use of an adaptive > conv_thr for > the inner scf loops when using EXX. > > +-------------------------------------------------------------------- > > It gives a consistent speedup... > > HTH > Giuseppe > > On Wednesday 18 June 2014 12:06:52 toufik esssakhri wrote: >> thank you very much! >> >> > I'm afraid I cannot help you more than this, at least without seeing your >> > input file. >> >> this is part of my input file: >> ====================================================== >> &control >> calculation='scf', >> prefix='tst-pbe0-fm5fo', >> pseudo_dir='/workdir/share/pseudo_sakhraoui', >> outdir='/home/ipcms/sakhraoui/scratch', >> restart_mode='restart', >> verbosity='high', wf_collect = .True., >> disk_io=.true., max_seconds=40000, >> / >> &system >> ibrav=6, A=4.18, C=24.72, >> nat =38, ntyp=4, >> ecutwfc =80, >> occupations='smearing', smearing='mv', degauss=0.01, >> nspin = 2, starting_magnetization(1)=0.5, >> starting_magnetization(2)=0.5, starting_magnetization(3)=0.3, >> input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2, >> exxdiv_treatment='gygi-baldereschi', >> / >> &electrons >> mixing_mode = 'local-TF' , >> mixing_beta = 0.4, diagonalization = 'david' , >> conv_thr = 1.0d-6, electron_maxstep=10000, >> / >> ATOMIC_SPECIES >> Fe1 55.85 Fe.pbe-mt_fhi.UPF >> Fe2 55.85 Fe.pbe-mt_fhi.UPF >> Rh 102.91 Rh.pbe-mt_fhi.UPF >> Mg 24.305 Mg.pbe-mt_fhi.UPF >> O 10.999 O.pbe-mt_fhi.UPF >> ATOMIC_POSITIONS {angstrom} >> .................. >> K_POINTS {automatic} >> 8 8 2 1 1 1 >> >> >> ====================================================== > > > ******************************************************** > - 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> > http://www.ism.cnr.it/english/staff/mattiolig > ResearcherID: F-6308-2012 > > > > ------------------------------ > > Message: 4 > Date: Wed, 18 Jun 2014 12:37:27 +0000 > From: Halima Zaari <halimazaari at gmail.com> > Subject: [Pw_forum] problem with q2r.x > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAAwk7s5qrqRBJ8m9F+OyAdnsbGHphOWcPQmZwMe_c3KJJDeTCQ at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear quantum espresso code users > i tried to compute the elctron-phon coupling using the pw.x , ph.x and > q2r.x i get this errors: > > q-space grid ok, #points = 32 > > fft-check success (sum of imaginary terms < 10^-12) > > Preparing gamma for a2F > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from init : error # 1 > nc already filled: wrong q grid or wrong nr > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > could you help me pleaze > cordially > -- > H.ZAARI > PhD Student in laboratory of magnetism and physics of high energy > Faculty of Sciences in Rabat - Morocco > Email: > * halimazaari at gmail.com <boujnah.mourad at gmail.com>* > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140618/fdffd59c/attachment-0001.html > > ------------------------------ > > Message: 5 > Date: Wed, 18 Jun 2014 14:07:05 +0100 > From: toufik esssakhri <tousak at hotmail.fr> > Subject: Re: [Pw_forum] process killed > To: forum espresso <pw_forum at pwscf.org> > Message-ID: <DUB109-W11451220D931E9054520D1BAD100 at phx.gbl> > Content-Type: text/plain; charset="iso-8859-1" > > thank you very much > I am very happy for this discussion > I will consider your suggestions and try > > cheers > taoufik > > >> From: giuseppe.mattioli at ism.cnr.it >> To: pw_forum at pwscf.org >> Date: Wed, 18 Jun 2014 14:35:13 +0200 >> Subject: Re: [Pw_forum] process killed >> >> >> A general suggestion: try to simplify the calculation to the bone and >> check if it works. Then add features until you feel you have reached >> convergence, or until the calculation crashes down... >> >> Some specific suggestions: >> >> > verbosity='high' >> not necessary >> >> > wf_collect = .True., >> not strictly necessary, and sometimes source of i/o or post processing >> error. >> >> > disk_io=.true. >> >> >> +-------------------------------------------------------------------- >> Variable: disk_io >> >> Type: CHARACTER >> Default: 'low' >> Description: Specifies the amount of disk I/O activity >> 'high': save all data to disk at each SCF step >> >> 'medium': save wavefunctions at each SCF step >> unless >> there is a single k-point per process (in >> which >> case the behavior is the same as 'low') >> >> 'low' : store wfc in memory, save only at the end >> >> 'none': do not save anything, not even at the end >> ('scf', 'nscf', 'bands' calculations; >> some data >> may be written anyway for other >> calculations) >> >> Note that the amount of needed RAM increases as the >> amount >> of I/O decreases! IMPORTANT: default has been >> changed to 'low'. >> It is no longer needed to specify 'high' in order >> to be able >> to restart from an interrupted calculation (see >> "restart_mode") >> but you cannot restart from disk_io='none' >> >> +-------------------------------------------------------------------- >> >> > ecutwfc =80, >> I suppose that you have checked the convergence of your PPs wrt >> ecutwfc in smaller systems, but 80 Ry may be a bit low... >> >> > nqx1=2, nqx2=2, nqx3=2, >> > K_POINTS {automatic} >> > 8 8 2 1 1 1 >> >> A very demanding sampling! Start with something lower, e.g. >> >> nqx1=1, nqx2=1, nqx3=1, >> K_POINTS {automatic} >> 4 4 1 1 1 1 >> >> or also >> >> nqx1=1, nqx2=1, nqx3=1, >> K_POINTS {automatic} >> 2 2 1 1 1 1 >> >> And check if it works. Then try to use the same setup for your >> separate oxide and iron calculations (you reported that such >> calculations were fine in a >> previous message), and check whether the results obtained by using the >> "high" setup are so better than those obtained by using the "low" >> setup. >> Finally, if you still need a better sampling, then start using a >> denser k-point grid rather then a denser q-point grid, e.g., >> >> nqx1=1, nqx2=1, nqx3=1, >> K_POINTS {automatic} >> 8 8 2 1 1 1 >> >> Finally, don't forget to use this: >> >> >> +-------------------------------------------------------------------- >> Variable: adaptive_thr >> >> Type: LOGICAL >> Default: .FALSE >> Description: If .TRUE. this turns on the use of an adaptive >> conv_thr for >> the inner scf loops when using EXX. >> >> +-------------------------------------------------------------------- >> >> It gives a consistent speedup... >> >> HTH >> Giuseppe >> >> On Wednesday 18 June 2014 12:06:52 toufik esssakhri wrote: >> > thank you very much! >> > >> > > I'm afraid I cannot help you more than this, at least without seeing your >> > > input file. >> > >> > this is part of my input file: >> > ====================================================== >> > &control >> > calculation='scf', >> > prefix='tst-pbe0-fm5fo', >> > pseudo_dir='/workdir/share/pseudo_sakhraoui', >> > outdir='/home/ipcms/sakhraoui/scratch', >> > restart_mode='restart', >> > verbosity='high', wf_collect = .True., >> > disk_io=.true., max_seconds=40000, >> > / >> > &system >> > ibrav=6, A=4.18, C=24.72, >> > nat =38, ntyp=4, >> > ecutwfc =80, >> > occupations='smearing', smearing='mv', degauss=0.01, >> > nspin = 2, starting_magnetization(1)=0.5, >> > starting_magnetization(2)=0.5, starting_magnetization(3)=0.3, >> > input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2, >> > exxdiv_treatment='gygi-baldereschi', >> > / >> > &electrons >> > mixing_mode = 'local-TF' , >> > mixing_beta = 0.4, diagonalization = 'david' , >> > conv_thr = 1.0d-6, electron_maxstep=10000, >> > / >> > ATOMIC_SPECIES >> > Fe1 55.85 Fe.pbe-mt_fhi.UPF >> > Fe2 55.85 Fe.pbe-mt_fhi.UPF >> > Rh 102.91 Rh.pbe-mt_fhi.UPF >> > Mg 24.305 Mg.pbe-mt_fhi.UPF >> > O 10.999 O.pbe-mt_fhi.UPF >> > ATOMIC_POSITIONS {angstrom} >> > .................. >> > K_POINTS {automatic} >> > 8 8 2 1 1 1 >> > >> > >> > ====================================================== >> >> >> ******************************************************** >> - 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> >> http://www.ism.cnr.it/english/staff/mattiolig >> ResearcherID: F-6308-2012 >> >> _______________________________________________ >> 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/20140618/3544ae09/attachment-0001.html > > ------------------------------ > > Message: 6 > Date: Wed, 18 Jun 2014 19:55:08 +0430 > From: Rohollah Zare <zare.rohollah at gmail.com> > Subject: [Pw_forum] hi > To: pw_forum <pw_forum at pwscf.org> > Message-ID: > <CAMvxwcS9uN1zNUDRN2GLnm1fd4OqPN0W6-tKTxPotsyPzpu+Tw at mail.gmail.com> > Content-Type: text/plain; charset=UTF-8 > > Dear all, > > I am trying to calculate phonon frequencies, q2r.x , matdyn.x for a > ternary compound with pnma space group. > > but ????.fc file is Wrong, and error in matdyn.out is: > > Z* not found in file CuSbS2-dyn.fc, TO-LO splitting at q=0 will be > absent! > > please help me > thanks > > > ------------------------------ > > Message: 7 > Date: Wed, 18 Jun 2014 16:04:11 +0000 > From: "Sclauzero Gabriele" <gabriele.sclauzero at mat.ethz.ch> > Subject: Re: [Pw_forum] Transmission from PWCOND > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <E7CD576D-D996-4E89-8CB5-7DC80E72A3D4 at ethz.ch> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Vladislav, > > I think there was an erroneous extra factor 2 in some PWcond > versions between 5.0 and 5.0.2. I would stick to the latest stable > version 5.1, recently released. > > Best regards, > > > GS > > > >> I calculate the spin-polarized transmission for a tunnel junction >> using the PWCOND code. The calculation is performed for each k-point >> in the irreducible part of the Brillouin Zone separately. >> At the end of each output file one sees the contributions to the >> transmission from different propagating states (an example is shown >> below for the 5.0.1 version of the code). >> >> ************************************************************ >> The input for PWCOND: >> >> &inputcond >> outdir = '/scratch/vborisov/tmp/test/', >> prefixl = 'lead', >> prefixs = 'scat', >> tran_file = 'T-k1.Ef' >> ikind = 1, >> iofspin = 1, >> energy0 = 0.00d0, >> denergy = -0.01d0, >> ewind = 2.d0, >> epsproj = 1.d-7, >> delgep = 1.d-7, >> cutplot = 3.d0, >> nz1 = 22, >> bds = 9.667070904 >> / >> 1 >> 0.00347222 0.00694445 1 >> 1 >> >> >> A part of the output: >> >> --- E-Ef = 0.0000000 k = 0.0034722 0.0069444 >> --- ie = 1 ik = 1 >> Nchannels of the left tip = 1 >> Right moving states: >> k1(2pi/a) k2(2pi/a) E-Ef (eV) >> -0.3924556 0.0000000 0.0000000 >> Left moving states: >> k1(2pi/a) k2(2pi/a) E-Ef (eV) >> 0.3924556 0.0000000 0.0000000 >> >> to transmit >> Band j to band i transmissions and reflections: >> j i |T_ij|^2 |R_ij|^2 >> >> 1 --> 1 0.00014 0.99986 >> Total T_j, R_j = 0.00014 0.99986 >> >> E-Ef(ev), T = 0.0000000 0.0001402 >> Eigenchannel decomposition: >> # 1 0.00000 0.00014 >> 1.00000 >> T_tot 0.00000 0.28041E-03 >> >> ************************************************************ >> >> From this output, one would conclude that the transmission for >> this k-point equals 0.1402E-03. However, after this result comes >> also the eigenchannel decomposition and the T_tot value, which >> is twice as large and equals 0.28041E-03. The same behavior is >> observed for every other k-point. However, this discrepancy >> does not appear for the CVS version of the code. >> >> Where does this factor of 2 come from in the older version? >> Do the values of T_tot in these two versions always differ >> by the same factor of 2? >> >> I would very much appreciate any assistance with this problem. >> >> >> With kind regards, >> Vladislav Borisov >> >> Max Planck Institute of Microstructure Physics >> Weinberg 2, 06120, Halle (Saale), Germany >> Tel No: +49 345 5525448 >> Fax No: +49 345 5525446 >> Email: vborisov at mpi-halle.mpg.de >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > Dr. Gabriele Sclauzero > Materials Theory - ETHZ > ETH Zurich, HIT G 43.2 > Wolfgang-Pauli-Str. 27 > 8093 Z?rich, Switzerland > > Phone +41 44 633 94 10 > Fax +41 44 633 14 59 > gabriele.sclauzero at mat.ethz.ch > www.theory.mat.ethz.ch > > > > > ------------------------------ > > Message: 8 > Date: Wed, 18 Jun 2014 21:25:27 +0200 > From: Stefano Baroni <baroni at sissa.it> > Subject: Re: [Pw_forum] Composition can be replaced by a background > charge? > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <F44CC65A-6A48-498C-827E-8FF742CCE036 at sissa.it> > Content-Type: text/plain; charset="utf-8" > > Dear Shuai. Google is your friend. Try to google ` uniform background > charged "quantum espresso? ? > The first hit is the description of pw.x input variables: > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html > Look for ?background? in that page and you should find the solution to > your problem > Hope this helps - SB > > On 16 Jun 2014, at 10:05, shuai <zhao-shuai at edu.life.kyutech.ac.jp> > wrote: > >> Dear QE users, >> >> I had read a paper about the calculation of NH2CH=NH2PbI3 >> (dx.doi.org/10.1021/cm404006p | Chem. Mater. 2014, 26, 1485?1491). In >> this paper, the researcher calculated the electronic structure using >> SIESTA, and the HC(NH2)2 was ignored and a uniform background charge >> density was added to neutralize the charge. >> Thus, my question is whether the ESPRESSO can calculate by replacing >> the >> part of compound (e.g., CH3NH3 or CH(NH2)2) using a uniform background >> charge? Where can I find the tutorials about this? >> >> Thanks in advance. >> >> Best, >> >> Shuai >> >> -- >> PhD student >> Graduate School of Life Science and Systems Engineering >> Kyushu Institute of Technology, Japan >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > --- > Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, > stefanobaroni (skype) > > Le monde ne sera sauv?, s'il peut l'?tre, que par des insoumis [Andr? > Gide] > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140618/a37fb822/attachment-0001.html > > ------------------------------ > > Message: 9 > Date: Wed, 18 Jun 2014 20:29:45 +0000 > From: "Goytia, Michael" <goy11002 at byui.edu> > Subject: [Pw_forum] QE PSU tutorial: Problem with running band.in file > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <1403123385430.12008 at byui.edu> > Content-Type: text/plain; charset="iso-8859-1" > > Hello, I am trying to go through the tutorials from the PSU workshop > and I am stuck on running the band.in file withm band.x. Every time I > run the command I get the error in the terminal > > > "MPI_ABORT invoked on rank 0 in communicator MPI_COMM_WORLD with > errorcode 0" > > > and this error in the output file > > > "from read_rho_xml : error # 1 > cannot open ./temp/Si_exc2.save/charge-density.dat file for > reading" > > > I read earlier posts in which I confirmed the file is in the temp > directory. My assumption what is wrong has to do with the > charge-density.dat. I know the charge-density.dat is created in an > earlier step running an pw.x. I'm just not sure what to do fix the > problem. Please help > > > Michael Goytia > SUI-Carbondale NSF REU participant > BYU-Idaho > Undergraduate Researcher > goy11002 at byui.edu > 916-223-1357 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20140618/db074ce2/attachment-0001.html > > ------------------------------ > > Message: 10 > Date: Wed, 18 Jun 2014 23:03:18 +0200 > From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> > Subject: Re: [Pw_forum] hi > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > <CAG+GtJdWRvdAfdfrWMoahcvupfJtcL=ROaUpbxrRJ4rqcaUh1Q at mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Dear Rohollah, > it is not an error > > best regards > > > On 18 June 2014 17:25, Rohollah Zare <zare.rohollah at gmail.com> wrote: > >> Dear all, >> >> I am trying to calculate phonon frequencies, q2r.x , matdyn.x for a >> ternary compound with pnma space group. >> >> but ????.fc file is Wrong, and error in matdyn.out is: >> >> Z* not found in file CuSbS2-dyn.fc, TO-LO splitting at q=0 will be >> absent! >> >> please help me >> thanks >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > 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/20140618/db977ea1/attachment-0001.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 83, Issue 19 > ****************************************
