[Pw_forum] band structure for a 72 C atom supercell
Dear Prof. Sclauzero: Thanks very much for your helpful information! Best Wishes! Yours Sincerely, L. F. Huang > Date: Mon, 5 Dec 2011 08:56:34 +0100 > From: Gabriele Sclauzero > Subject: Re: [Pw_forum] band structure for a 72 C atom supercell > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="utf-8" > > Dear Elie and Huang, > > Il giorno 04/dic/2011, alle ore 09.51, lfhuang ha scritto: > > > Dear Elie: > > This problem is just caused by the fact that the bands at each k point are > > not sorted according to their symmetry. > > The bands from pw.x are sorted according to their energy eigenvalue, if you > want them sorted "by symmetry" you need to use bands.x after the nscf run. > Please have a look at Doc/INPUT_BANDS.txt, the input is very simple. You can > choose between two different "sorting" algorithms, one built directly upon > symmetry properties of the wavefunctions, and another which uses the overlaps > between wavefunctions at neighboring k-points. > > > It probably has been mentioned many times on this Forum. > > Indeed, it has. > > > I don't known whether the symmetry sorting of electronic band dispersions > > have been realized in QE. > > It is implemented in PP/sym_band.f90 > > > Regards, > > > Gabriele > > > If not, I may do this job when time permits. > > > > Hope this be of some use to you. > > > > Best Wishes! > > > > Yours Sincerely, > > L. F. Huang > > > > -- > > == > > L.F.Huang ?, Electronic Structure and Phonon Physics > > == > > Add: Research Laboratory for Computational Materials Sciences, > > Instutue of Solid State Physics,the Chinese Academy of Sciences, > > P.O.Box 1129, Hefei 230031, P.R.China > > Tel: 86-551-5591440(office) > > Fax: 86-551-5591434 > > == > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA >PH H2 462, Station 3, CH-1015 Lausanne > -- == L.F.Huang ?, Electronic Structure and Phonon Physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111205/e5c2cb90/attachment.htm
[Pw_forum] band structure for a 72 C atom supercell
Dear Elie: This problem is just caused by the fact that the bands at each k point are not sorted according to their symmetry. It probably has been mentioned many times on this Forum. You can have a look at the difference between the magnitude sorting and symmetry sorting in the web page below: http://blog.sciencenet.cn/home.php?mod=space=345795=blog=422819 where phonon dispersions of graphene are given as examples, and the basic algorithm should be applicable to the symmetry sorting of electronic band dispersions. I don't known whether the symmetry sorting of electronic band dispersions have been realized in QE. If not, I may do this job when time permits. Hope this be of some use to you. Best Wishes! Yours Sincerely, L. F. Huang -- == L.F.Huang ?, Electronic Structure and Phonon Physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591440(office) Fax: 86-551-5591434 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111204/74d42621/attachment.htm
[Pw_forum] how to get fermi energy for semiconductor in pwscf calculation
Dear bamidele ibrahim: It is up to you to set the reference level for a semiconductor as long as within the gap, as prof. Baroni said. In addition, the reference energy is only used by plotband.x when generating *.ps file, not used when generating *.xmgr file. I think the *.xmgr file is more useful for further plotting. Thus, it is unnecessary to pay much attention to the so called "Fermi energy". Best Wishes! Yours Sincerely L. F. Huang > Date: Fri, 10 Jun 2011 07:52:59 +0200 > From: Stefano Baroni > Subject: Re: [Pw_forum] how to get fermi energy for semiconductor in > pwscf calculation > I do not know what plotband uses the Fermi energy for, but have you tried to > just give any energy within the gap? (which you have) Probably any other > value would also do, but just a little trial-and-error has never harmed > anybody ... > Also, it would be nice if you were to uveil your identity, affiliatio, etc. > when posting to this mailing list. > Regards - SB > -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group URL: http://theory.issp.ac.cn Scientific blog: http://blog.sciencenet.cn/home.php?mod=space=345795 == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110610/8ed58b0a/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
Dear Wang, H: > Suppose a uniaxial crystal(no cubic): c>a=b. Suppose there is a > double-degenerate polar E_u mode, in which all atoms move in the a-b plane. > If the wavevector around Gamma point is in the a-b plane, the degenerate E > mode will split into LO and TO mode. > Am I right? It is probable for some ionic crystals, but still depends. Maybe the Equ. 98 (nonanalytic part of the dynamical matrix) in Rev. Mod. Phys. 73, 515 (2001) by prof. S. Baroni etc. and the related parts in the book "Dynamical Theory of Crystal Lattices" by M. Born & K. Huang can give you much information if these things are important/interesting to you. In addition, is the method "finite difference" you mentioned exactly the "frozen phonon" or "small displacement" method? If so, the treatment like that in PWSCF should be good to obtain a satisfied LO/TO splitting, although honestly I haven't done this in the "frozen phonon" method. Some people propose other methods, like using a prolonged supercell, which I think, could not fully describe the long-range dipolar interaction, because of its long-range character (as prof. Stefano de Gironcoli said ~1/R^3). Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110429/a8de247b/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
Dear Wang: > LO-TO splitting always exists in Brillouin zone, but two points are worth > > noting: > > > I do not think so. I do not find any LO-TO splitting at the X and R point of > Brillouin zone of cubic. This could depend on the definition of "LO-TO splitting", which I meant "the reduction of the LO-TO degeneracy". If it is defined to be the splitting due to the long-range electric force on LO, it will disappear in BZ zone. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110429/6b85809b/attachment.htm
[Pw_forum] LO-TO splitting in dynmat.x
Dear Wang, H.: LO-TO splitting always exists in Brillouin zone, but two points are worth noting: (1) it is caused by short-range interactions, which are calculated directly from DFPT. The splitting at Gamma point is due to long-range dipolar interaction, which needs postprocessing with Born charge; (2) only cubic crystals has LO and TO braches. Best Wishes! Yours Sincerely L. F. Huang > From: xirainbow > Subject: Re: [Pw_forum] LO-TO splitting in dynmat.x > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Dear all: > Is there LO-TO splitting far away from Gamma point? > How large is the influence range of LO-TO splitting in Brillouin zone? One > hundred percent? > Thanks in advance;) > > -- > > Hui Wang > School of physics, Fudan University, Shanghai, China -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110429/4de8c29b/attachment-0001.htm
[Pw_forum] error in the Raman calculation
Dear Wang, Di: In addition to the two important points mentioned by prof. P. Giannozzi (about E_cut and the un-compatiblility between GGA and lraman=.true.), Maybe other things need notion: (1) You can try to use the R division as the parallel scheme and increase the No. of cpus (e.g. 16) in order to decrease the memory in each cpu. Maybe it is caused by using too much memory in each cpu. (2) Maybe it is due to the un-stability of the computer, which has some problems these days. And the administrators are testing and checking it now. Best Wishes! Yours Sincerely L. F. Huang > From: Wang Di > Subject: Re: [Pw_forum] error in the Raman calculation > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear Huang: > Thanks for your advices, the input file for energy calculation was shown as: > > > calculation = 'scf' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = '/lustre/AIOFM/gxgu/workLBO/11/temp/' , > wfcdir = '/lustre/AIOFM/gxgu/workLBO/11/wftemp/' , > pseudo_dir = '/home/AIOFM/gxgu/work/uspp/' , > prefix = 'LBO' , >etot_conv_thr = 1.0D-7 , >forc_conv_thr = 5.0D-2 , > tstress = .true. , > tprnfor = .true. , > / > >ibrav = 0, >celldm(1) = 15.9630, > nat = 36, > ntyp = 3, > ecutwfc = 80 , > ecutrho = 640 , >nosym = .false. , > / > > conv_thr = 1.0D-9 , > / > CELL_PARAMETERS alat >0.968417930 0.08220 0.0 > -0.05879 0.856162463 0.0 >0.0 0.0 0.613950243 > ATOMIC_SPECIES >Li6.94100 03-LiLi.GGA.fhi.UPF > O 15.99940 08-O.GGA.fhi.UPF > B 10.81100 05-B.GGA.fhi.UPF > ATOMIC_POSITIONS crystal > Li 0.082821278 0.067806279 0.948582148 > B0.008644463 0.666273464 0.809922417 > B0.197294156 0.441784814 0.008058571 > B0.155739762 0.749209155 0.189233598 > O0.084188233 0.501390357 0.808062459 > O0.119101858 0.290584988 0.153101264 > O0.058556173 0.801638318 0.983200264 > O0.257341210 0.090263679 0.689863953 > O0.845428098 0.125089922 0.885073710 > Li 0.917178722 0.932193721 0.448582148 > Li 0.417178778 0.567806424 0.448582105 > Li 0.582821222 0.432193576 0.948582105 > B0.991355537 0.333726536 0.309922417 > B0.491356393 0.166273487 0.309923250 > B0.508643607 0.833726513 0.809923250 > B0.802705844 0.558215186 0.508058571 > B0.302705547 0.941784902 0.508059313 > B0.697294453 0.058215098 0.008059313 > B0.844260238 0.250790845 0.689233598 > B0.344259353 0.249207532 0.689232645 > B0.655740647 0.750792468 0.189232645 > O0.915811767 0.498609643 0.308062459 > O0.415811668 0.001389936 0.308062790 > O0.584188332 0.998610064 0.808062790 > O0.880898142 0.709415012 0.653101264 > O0.380897985 0.790585065 0.653102289 > O0.619102015 0.209414935 0.153102289 > O0.941443827 0.198361682 0.483200264 > O0.441444659 0.301638282 0.483200151 > O0.558555341 0.698361718 0.983200151 > O0.742658790 0.909736321 0.189863953 > O0.242658711 0.590262750 0.189863988 > O0.757341289 0.409737250 0.689863988 > O0.154571902 0.874910078 0.385073710 > O0.654572278 0.625088537 0.385075084 > O0.345427722 0.374911463 0.885075084 > K_POINTS automatic > 4 4 4 0 0 0 > > the input file for the phonon calculation was: > > phonon calculation for LBO > > outdir = '/lustre/AIOFM/gxgu/workLBO/11/temp/' , > prefix = 'LBO' , > fildyn = 'LBO_IR.dynG' , > fildrho = 'LBO_IR.drho' , >trans = .true., >epsil = .true., > lraman = .true., > amass(1) = 6.9410, > amass(2) = 15.99940, > amass(3) = 10.81100, > tr2_ph = 1.0d-12 , > / > 0.0 0.0 0.0 > > the number of node used was 1 , cup was 8. The same calculation have been > tested with difference parameters for some times, however, each calculation > was terminated in self-consistent calculation of different representation. > > I don't know if the error is caused by my poor input parameter? > Thank you very much for your help. > > Best Wishes ! > > Wang > > > -- >
[Pw_forum] error in the Raman calculation
Dear Wang, Di: It seems it is caused by the breakdown of certain computer node, not related with the QE code. How many atoms and what are the atomic types in your system? Your input file can tell us a lot of things. And how many cpus did you use? If it is due to the un-stability of the computer, I will inform the administrators of it. PS: Maybe it is better to think and test for enough times before submitting our problems on to the forum. And it is better to accompany a submitted problem with as much details as possible. Best Wishes! Yours Sincerely L. F. Huang > From: Wang Di > Subject: [Pw_forum] error in the Raman calculation > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Hello all: > i wish to calculate the Raman spectra of the crystal with espresso 4.1.1 > package. However, the calculation process was terminated in self-consistent > calculation of representations. The error information was that: > > *Self-consistent Calculation > cu003:1792: dapl_post_req resource ERR: dtos pending = 432, max_dtos 432, > max_cb 433 hd 99 tl 100 > cu003:1788: dapl_post_req resource ERR: dtos pending = 432, max_dtos 432, > max_cb 433 hd 228 tl 229 > cu003:1791: cu003:1794: dapl_post_req resource ERR: dtos pending = 432, > max_dtos 432, max_cb 433 hd 228 tl 229 > dapl_post_req resource ERR: dtos pending = 432, max_dtos 432, max_cb 433 hd > 99 tl 100 > rank 4 in job 1 cu004-ib_57947 caused collective abort of all ranks > exit status of rank 4: killed by signal 9 * > > I have no idea to do with the case! Can you explain the reason causing the > error and give some advises for the solution, any help is greatly > appreciated. > > Best regards > Wang > > > - > *Wang Di** > The Crystal Lab,* > *AnHui Institute of Optics and Fine Mechanics, *** > *Chinese Academy of Sciences,** > No350. , Shushanhu Road, Hefei, 230031, China**, > E-mail: WangDiean at gmail.com** ,* > - -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110321/f44b3639/attachment.htm
[Pw_forum] sorting phonons by magnitude and band index
Dear QEers: Sorting phonons by magnitude and band index are two ways to plot phonon dispersions. Especially, the later is important for the precise understanding of phonons and for the calculation of some physical parameters, like Gruneissen constants. I have written a small code (named sort_phon) to do these sorting tasks, which needs the output of Quantum ESPRESSO (matdyn.modes) as input. The code package can be download in the link below: http://bbs.sciencenet.cn/home.php?mod=space=345795=blog=1=422819 where an introductory tutorial and an example about graphene phonon dispersions is included. I sincerely hope it could bring you some convenience in your daily research. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110315/bdd8d8f4/attachment-0001.htm
[Pw_forum] A small bug of QE when nat >= 100, and the solution
Dear prof. P. Giannozzi: This bug also has not been fixed in the recent Version-4.3a, which I download from www.pwscf.org just now. Please look at the Line 708 of q2r.f90 in this version: * IF (ionode) READ(1,*) i,j * after change it to: * IF (ionode) READ(1,'(2i3)') i,j *q2r.x can work for systems with nat>=100. > From: Paolo Giannozzi > which version? I think something simliar was fixed some time ago Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110315/645219aa/attachment.htm
[Pw_forum] A small bug of QE when nat >= 100, and the solution
Dear prof. P. Giannozzi: > From: Paolo Giannozzi > which version? I think something simliar was fixed some time ago versions 4.2.1, 4.1.1, 3.2.3 I have not read newer versions. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110314/0f4c3e41/attachment.htm
[Pw_forum] A small bug of QE when nat >= 100, and the solution
Dear QEers: When I was calculating vibrational frequencies for a system with nat >= 100, I noticed a small bug of QE. The calculation steps were: (1) pw.x for scf electronic calculation; (2) ph.x for linear-response calculation; (3) q2r.x for the reciprocal-to-real transformation; Then, QE claimed that: ## from read_f: error # 1 wrong na read ## the error message may be different at some computers, like: # end of file during read .. # Although this error information has been reported many times on the PW_FORUM, this time, it is caused by "nat >=100". (1) The cause When nat >=100, some lines in *.dyn[123...] file (which includes the reciprocal dynamical matrix) will be like that: ** 34 99 0.0113 0. -0.0895 0.0.0474 0. -0.2272 0. -0.2000 0. -0.1948 0. 0.2366 0. -0.2707 0.0.6012 0. 34100 0.6484 0. -0.0418 0. -0.3671 0. -0.0097 0. -0.0993 0.0.1364 0. 0.3728 0. -0.0805 0.0.2762 0. ** the sencond pair of atomic indices above get close to each other. When execute q2r.x, these two numbers are read together as one number, which is the cause of the error. (2) The solution vi espresso/PH/q2r.f90 go to the Line 586, which is: READ(1,*) i,j change it to be READ(1,'(2i3)') i,j then, compile QE again. May this could be of a little help to you. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110314/2f9e1dde/attachment-0001.htm
[Pw_forum] why don't I get an integer magnetization in a finite system
Dear E. A. M. Proupin: > total magnetization = 2.79 Bohr mag/cell Do you expect it to be 4.00 Bohr? If yes, it may be due to the smearing technique you used. > In this case, with an even number of electrons, it should be 0, 2, 4, or 2N. It could also be 0, 0, ..., or 0 (Bohr), which is dependent on the interaction of electrons in your system. > b) smearing. occupations = 'smearing', smearing = 'cold', degauss = 0.02, The smearing technique could influence the magnetization moment, you may get more reasonable results by decreasing "degauss" down to 0.005 or lower (even 0.00). > And the solution is > c) tot_magnetization = 2, ! or any even numbe It is not different from setting "tot_magnetization = 1.0" PS: the smearing technique is very helpful in some cases, like optimization of lattice constants, relaxation of atomic positions, reaction-path searching et al., but sometimes, it may not be a good choice in precise description of electronic structures. May these be somewhat helpful. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/9a76136f/attachment.htm
[Pw_forum] Problems with generation of projected DOS by projwfc.x
Dear N. Pavlenko: When you executed projwfc.x, did you use the same paralleling cpus? Because projwfc.x should be executed using the same cpus as pw.x. Best Wishes! Yours Sincerely L. F. Huang > Date: Sun, 9 Jan 2011 06:43:36 -0800 (PST) > From: Natalia Pavlenko > Subject: [Pw_forum] Problems with generation of projected DOS by > projwfc.x > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset=us-ascii > > > Dear Users, > > I experience problems when trying to generate projected DOS using > the program projwfc.x > My input file is the following: > -- > > prefix = 'pwscf' > outdir = '/home/npavlenko/work/lao_sto/lao4_sto1.5/scf/scf1/k6/' > ngauss = 1 > degauss = 0.05 > Emin = -15.0, Emax = 14.65 > DeltaE = 0.01 > / > - > I use a parallel version of MPI running on 8 CPUs. > In the output after the program is calling projwave I obtain the following > error warnings: > > --- > Calling projwave > > > %% > from davcio : error #10 > error while reading from file > > %% > > stopping ... > p6_23517: p4_error: : 0 > rm_l_6_23519: (239.507812) net_send: could not write to fd=5, errno = 32 > p0_22475: p4_error: interrupt SIGx: 13 > p1_22477: p4_error: interrupt SIGx: 13 > p2_22478: p4_error: interrupt SIGx: 13 > p3_22479: p4_error: interrupt SIGx: 13 > p5_22481: p4_error: interrupt SIGx: 13 > p7_23518: p4_error: interrupt SIGx: 13 > p4_22480: p4_error: interrupt SIGx: 13 > p2_22478: (253.859375) net_send: could not write to fd=5, errno = 32 > p1_22477: (253.863281) net_send: could not write to fd=5, errno = 32 > p0_22475: (253.937500) net_send: could not write to fd=4, errno = 32 > p3_22479: (254.058594) net_send: could not write to fd=5, errno = 32 > p5_22481: (259.597656) net_send: could not write to fd=5, errno = 32 > p7_23518: (259.707031) net_send: could not write to fd=5, errno = 32 > p4_22480: (260.359375) net_send: could not write to fd=5, errno = 32 > -- > > I would be grateful for any help and advice. > With best regards, > > Natalia Pavlenko > > --- > Dr. Natalia Pavlenko > Institute for Condensed Matter Physics, > Lviv, Ukraine > > Tel.: +38-0322-707401 > Fax: +38-0322-761158 > -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110110/a72250b3/attachment.htm
[Pw_forum] mechanical properties
Dear M. Mirnezhad: This is a quite interesting topic, which I have considered before. To calculate the bending modulus of graphene, certain approach is needed to bend the carbon plane. Probably, supercells should be needed in simulation. You can refer to one example below to see how the authors (my collegues and supervisor) made the carbon plane bended (folded): http://apl.aip.org/resource/1/applab/v97/i15/p153129_s1 May this can be helpful to you. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101223/37aa01b6/attachment.htm
[Pw_forum] How to estimate the memory requirement of ph.x?
Dear prof. P. Giannozzi: Thank you very much for your helpful and clear response! I appreciate very much! Best Wishes! Yours Sincerely L. F. Huang > Date: Fri, 10 Dec 2010 12:33:20 +0100 > From: Paolo Giannozzi > > lfhuang wrote: > > > it is understandable that ph.x requires more memory than pw.x. > > But how to estimate it to be qualitatively precise? > > sum the size of large arrays. I do not know any other way. If the > code runs, a call to "memstat" returns the size of dynamically > allocated memory (on operating systems that support it). Not sure > how much of the total memory is reported, though. Apparently the > question "how much memory does a process use" has become difficult > to answer in modern operating systems. > > > How can a 3GB processor breaks down when doing a ph.x job, when the > > requirement of it pw.x job is just 500MB? > > the phonon code uses more arrays and distributes less of them across > processors. > > > By the way, is it better to assign the N_pr to be m**2 (m=2,3,4...) than > > other values (e.g. 6, 10, 11, 14...) if I want to divide the R- > > in parallelization? > > I think it depends upon the specific communication hardware and > MPI implementation. Not sure though. > > Paolo > -- > Paolo Giannozzi, Democritos and University of Udine, Italy -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101211/afe689a2/attachment.htm
[Pw_forum] a small code for calculating reaction rate (for share)
Dear all: I have written a very small code based on hTST for calculating the zero-point energy (ZPE), ZPE correction to potential barrier, exponential prefactor, and jump frequency of a reaction process. This code can use the output files (containing vibrational freq.) of PWSCF as input. The code package can be download with the link below: http://www.sciencenet.cn/m/user_content.aspx?id=390066 Additionally, a simple example and a brief tutorial on harmonic transition state theory and on the usage of this code is included in this package. This simple code has helped me a lot, and I sincerely hope it will be of a little useful to others. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101203/206350a0/attachment.htm
[Pw_forum] compile on ia64-hp-hpux11.23
Dear G. M. He: Maybe your problem is due to the usage of the compiler mpif90, because one year ago I encountered a problem seemly the same as yours (I'm sorry for that I have forgotten whether it exactly is). I used the intel fortran compiler and MKL for instead, then the problem was solved. Best Wishes! Yours Sincerely L. F. Huang > The system is = > hp unix > ia64-hp-hpux11.23 > mlib for lapack and blas > mpif90 for mpi > = > Your faithfully, > g. m. he > Writing output data file silicon.save > MPI Application rank 0 killed before MPI_Finalize() with signal 11 -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100926/ca841a3c/attachment.htm
[Pw_forum] question about the stress in relax process
Dear Wang Di: Are you using Norm-Conserving pseudopotentials? If you are, please increase the ecutwfc to be about 50 Ry or larger, and the density of the k mesh should be high enough (by tests). This is because the accuracy of the calculation of stress is much dependent on the completeness of the plane wave basis set. In addition, the forc_conv_thr=1.0d-4 already be great (usually 1.0d-3 is used), smaller thresholds (e.g. 1.0d-6) won't make any difference and only waste much of your invaluable time. And I am very curious about why did you use "dipfield = .true." for your 3D-periodic crystalline system? PS: we are working at the same island (science island), but two institutes, calculating in the same super-computer. I am very glad to meet you on the same Forum :) Best Wishes! Yours Sincerely L. F. Huang > Date: Mon, 20 Sep 2010 14:07:30 +0800 > From: Wang Di > Subject: [Pw_forum] question about the stress in relax process > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear all > > I perform the relax calculate to the crystal structure. After 11 step bfgs, > the total force and total scf correction had reach to the criterion, > however, the total stress was so big P=-3443.87. I have no idea about deal > with the case, could anyone give some advices? Thanks in advance. > > the input file > : > calculation = 'scf' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = '/lustre/AIOFM/gxgu/workLCAF/5/temp/' , > wfcdir = '/lustre/AIOFM/gxgu/workLCAF/5/wftemp/' , > pseudo_dir = '/home/AIOFM/gxgu/work/NCPP/' , > prefix = 'LCAF' , > etot_conv_thr = 1.0D-7 , > forc_conv_thr = 1.0D-6 , > nstep = 100 , > tstress = .true. , > tprnfor = .true. , > dipfield = .true. , > / > > ibrav = 4, > celldm(1) = 9.42432151, > celldm(3) = 1.94804220, > nat = 18, > ntyp = 4, > ecutwfc = 30 , > ecutrho = 120 , > nosym = .false. , > / > > electron_maxstep = 100, > conv_thr = 1.0D-10 , > / > ATOMIC_SPECIES > Li 6.94100 03-Li.LDA.fhi.UPF > Al 26.98154 13-Al.LDA.fhi.UPF > Ca 40.07800 20-Ca.LDA.fhi.UPF > F 18.99840 09-F.LDA.fhi.UPF > ATOMIC_POSITIONS crystal > Li 0.3 0.7 0.25000 > Li -0.3 -0.7 -0.25000 > F 0.389997 0.045970 0.148326 > F -0.045970 0.344027 0.148326 > F -0.344027 -0.389997 0.148326 > F -0.045970 -0.389997 0.351674 > F -0.344027 0.045970 0.351674 > F 0.389997 0.344027 0.351674 > F -0.389997 -0.045970 -0.148326 > F 0.045970 -0.344027 -0.148326 > F 0.344027 0.389997 -0.148326 > F 0.045970 0.389997 0.648326 > F 0.344027 -0.045970 0.648326 > F -0.389997 -0.344027 0.648326 > Al 0.7 0.3 0.25000 > Al -0.7 -0.3 -0.25000 > Ca 0.0 0.0 0.0 > Ca 0.0 0.0 0.5 > K_POINTS automatic > 16 16 16 0 0 0 > > best regart > > Wang Di > > -- > - > *Wang Di** > The Crystal Lab,* > *AnHui Institute of Optics and Fine Mechanics, *** > *Chinese Academy of Sciences,** > No350. , Shushanhu Road, Hefei, 230031, China**, > E-mail: didi5158 @gmail.ocm** ,* > - > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20100920/df91893a/attachment-0001.htm > > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 39, Issue 31 > > -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100920/7b0adea6/attachment.htm
[Pw_forum] Partial Phonon Density Of States
Dear Jiaxu Yan: The executables in the QHA directory (in QE4.2) can help you get the partial phonon dos. The square of the modula of the displacement of each atom is used, which can be written as: Partial_DOS=Total_DOS*|e|^2 Best Wishes! Yours Sincerely L. F. Huang > Date: Thu, 26 Aug 2010 14:36:29 +0800 > From: jiaxu yan > Subject: [Pw_forum] Partial Phonon Density Of States > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear PWscf users, > > I performed a phonon calculation but I can't calculate the Partial Phonon > Density Of States. > Could you tell me how it can be calculated ? Thank you very much > > > Yan Jiaxu > > School of Physical and Mathematical Sciences > > Nanyang Technological University, Singapore > -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100826/45aaa271/attachment.htm
[Pw_forum] Graphene Structural Relaxation
Dear M. Pazoki: Your results were so strange to me, who have done some calculation on graphene with the PBE-rrkjus PP. I guess there should be something wrong in your input file. In addition to Xirainbow's comments, I want to say that Ecut=(30,300) Ry is good enough for the optimization of graphitic lattices, (35,350) may be better for some other purposes and (40,400) is great! You'd better supply your input file, then people can tell why your results were strange. Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-326(office) Fax: 86-551-5591434 Our group: http://theory.issp.ac.cn == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100818/288bed78/attachment-0001.htm
[Pw_forum] occupancies of density matrix in LDA+U vs output polarization in Lowdin Charges
Dear G. Giovannetti: The small numerical difference between the two methods by you is reasonable and allowable because: (1) The Lowdin population analysis is used in PWSCF; (2) There may be some effect from the hybridization of orbitals. (Partial DOS maybe helpful.) In my opinion, the difference is so small that it can be deemed that the magnetic moment is localized at the Fe site (as you think). Best Wishes Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100622/d32e2a7c/attachment-0001.htm
[Pw_forum] the charge of the individual atom
Dear W. Fang: You can run the excutable "projwfc.x" to get the charge of an individual atom. Note: it is not the Mulliken population analysis, but the Lowdin population analysis. The former takes accounts the overlaps between orbitals, while the latter not and a spilling factor is used to judge the contribution of the omitting term. Despite this difference, these two population analyses can both precisely tell the physics behind in vast cases. You can read the INPUT file for the "projwfc.x" and the text on the head of projwfc.f90 for details. Best Wishes! Yours Sincerely L. F. Huang > Weyl Fang wrote: > I want to know the charge of the individual atom in the system. Can I get the > charge value like mulliken charge? >If I can, How can i get the value? -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100608/ffb954d1/attachment.htm
[Pw_forum] how to deal with the IR calculation for a metal--no smearing option in scf can not convergence
Dear Y. H. Xu: In physics, any electromagnetic wave can not transmit in the infinite bulk of a metal, which has been shown by Maxwell's equations by many books. In computation, the calculation method for the IR spectroscopy that PWSCF provided is feasible to insulators or semiconductors. However, maybe in some experiments, very thin metal films can be characterized by optical methods. But the process behind may be somewhat a little complicated, especially the effect of electrons. Some physic models and analytic derivation may be needed here. May these have some help. Best Wishes! Yours Sincerely L. F. Huang > Date: Wed, 26 May 2010 12:13:26 +0800 > From: xu yuehua > Subject: [Pw_forum] how to deal with the IR calculation for a > metal--no smearing option in scf can not convergence > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear all: > > i want to calculate the IR intensity for metal. > > now, i have deleted the occupation option and so on in SCF file base upon > the suggestion in this forum, > > but the scf can not convergence, so it is serious, i have changed other > parameters, such as mix_beta.mix_mode. > > still not convergence, > > so i am thinking about how to deal with this problem?/ > > anyone who experience the same question, please give me some ideas. > > i would be appreciated > > -- > Yuehua Xu > Group of Computational Condensed Matter Physics, > National Laboratory of Solid State Microstructures and Department of > Physics, > Nanjing University, > Nanjing 210093, > P. R. China -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100526/30251226/attachment.htm
[Pw_forum] phonon modes for transition state
Dear Stephan Rix: Apart from some convergence problems sometimes when the structure is far away from equilibrium, PWSCF can calculate the phonons for any structure in principle. Are you sure you have the very transition-state structure in your calculation of phonons? Are you sure there is a transition state in the reaction path specified by you? Transition state is also a saddle-point state, in which there is an imaginary vibrational mode along the migration coordinate with other modes being real. Thus, there should be an imaginary mode if the structure is in/close to the transition state. Best Wishes! Yours Sincerely L. F. Huang > From: Stephan Rix > Subject: [Pw_forum] phonon modes for transition state > To: pw_forum at pwscf.org > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Dear all, > > I am trying to calculate the phonon modes for a transition state using ph.x. > > I am expecting to find one negative/imaginary mode, but all resulting phonon > modes are positive. > > The transition state was optimized using pw.x with nudged elastic band and > climbing image. > Before running ph.x for the transition state I tested it with respect to > necessary thresholds on a fully relaxed equilibrium state and the results > were fine. > > Question: Is ph.x in principle capable of calculating transition state > phonon modes, i.e. returning negative/imaginary modes? > If so, I would appreciate any ideas or advice on how to obtain the desired > negative phonon mode. > > Thanks for your help. > Stephan > > > Stephan Rix > Dept. of Chemistry > Princeton University > Princeton, NJ 08540 -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100520/e9402b0f/attachment.htm
[Pw_forum] one question about the hybrid calculation
Dear prof. P. Giannozzi: Thank you very much for your kind help! Best Wishes! Yours Sincerely L. F. Huang > From: Paolo Giannozzi > Subject: Re: [Pw_forum] one question about the hybrid calculation > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=US-ASCII; format=flowed > > On May 5, 2010, at 10:47 , lfhuang wrote: > > Why is the iteration scheme for hybrid calculations different? > > > please have a look at examples/EXX_example/README > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100506/8b99b805/attachment.htm
[Pw_forum] one question about the hybrid calculation
Dear everyone: ? ? ? I am doing calculations using B3LYP pseudopotential. I found that the iteration scheme for hybrid functionals seems different for LDA and GGA. For the hybrid calculation, the code always go back to refine the hybrid calculation, which does not occur in other kinds of calculations (LDA). Why is the iteration scheme for hybrid calculations different? And I found that the total energy converges quite well in the first set of iterations, while the Fermi energy convergence needs several refinement.? Thanks very much for any kind attention and help! Best Wishes! Yours Sincerely L. F. Huang?-- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100505/c5079258/attachment.htm
[Pw_forum] a question about the name ESPRESSO
Dear prof. S. Baroni: Thank you very much for your interesting and complete description! It is so creative! And it is also interesting that you mentioned SIESTA, which has a different meaning in spanish. Best Wishes! Yours Sincerely L. F. Huang > From: Stefano Baroni > Subject: Re: [Pw_forum] a question about the name ESPRESSO > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > PPS: although a bit outdated, "espresso" is actually an adjective. It used to > mean "made on purpose" or "made on demand". This is the origin of the > expression (note the common root of the words!) "espresso coffee", which is > made on demand, rather than filtered and kept hot in a kettle. I think that > it is because of its association with "coffee on demand" that at some > pointthe word "espresso" came to mean "swift", or "quick" (because brewing > espresso coffee is much faster than making filter coffee). As a matter of > fact, the fastest Italian trains when I was a kid were named "espresso". So, > "Quantum ESPRESSO" alludes to a blend of all these meanings: tasty (as good > coffee), fashionable (as many Italian goods), user friendly (ready on > demand), swift and powerful (as espresso trains), tech savy (as Illy coffee), > a bit understating (you don't drink espresso coffee in very elegant cafes, > but you can find small coffee places with a great reputation for their > espresso), keeping awake/alive (as strong coffee should: please, notice the > contrast with "siesta"). SB > -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100505/402c0b63/attachment-0001.htm
[Pw_forum] a question about the name ESPRESSO
prof. N. Marzari: Thanks very much for your interesting story about the espresso coffee and the origination of the code name! The picture you have given is so lively. prof. P. Giannozzi and Mr N. L. Nguyen: thanks very much for your attention! Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100504/6eb71638/attachment.htm
[Pw_forum] a question about the name ESPRESSO
Dear QE developers: ? ? ?As we know, you have created the acronym "ESPRESSO" for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". Interestingly, recently I found accidentally that the word "Espresso" means an italian coffee. I am curious about how could you give the name of the code so creatively? Does the coffee "Espresso" have a special meaning to Italian people?? Best Wishes! Yours Sincerely L. F. Huang?-- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100504/34c2e277/attachment.htm
[Pw_forum] ph.x taking a lot of time to run!
Dear Elie Moujaes: The time cost for the calculation of dynamical matrix in your case is reasonable. Because DFPT needs to solve the perturbation KS equation iteratively for each reciprocal vector. In addition, why did not you specify the value of nq3 to be 1? Graphene is a monolayer of carbon atoms, nq3=1 is enough. To obtain decent phonon dispersion, maybe denser q grid be needed. And to calculate some thermodynamic functions accurately, maybe q grid denser than 9*9*1 is needed. May these be somewhat helpful. Best Wishes! Yours Sincerely L. F. Huang > From: Elie Moujaes > Subject: [Pw_forum] ph.x taking a lot of time to run! > To: > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > > Dear PWSCF users, > > > > Hope you all had a happy Easter. I am running the ph.x code for graphene(and > Thankfully no errors are encountered). it is just that it IS taking a really > long time to produce the dynamical matrices on the q grid I specified which > is: > > > > nq1= 2, nq2=2, nq3=2 (a total of 8 points).. It is taking like an our to > produce the .dyn files for every q point. I do not think it should require > that much time. Is there something I might be missing? > > Thank you > > Elie Moujaes > > University of Nottingham > > NG7 2RD > > UK -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100406/709eee83/attachment.htm
[Pw_forum] phonon dispersion for graphene
Dear prof. S. Baroni's: Your previous email for Elie has also enlightened me a lot. Thank you very much! Best Wishes! Yours Sincerely L.F.Huang > From: Stefano Baroni > Subject: Re: [Pw_forum] phonon dispersion for graphene > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Dear Elie, > > may I respectfully ask how much time do you allow yourself to think how to > solve a problem between the time you encounter it and the time you hit > "return" on a request to this mailing list? May I suggest that a reasonable > time could be something in between a few hours and a day? (well a few days > may well be worth of it for an important problem, up to several weeks or > months, when this requires attending a course). > > Regards, > SB > --- > 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 > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100401/039cd18d/attachment.htm
[Pw_forum] one question on |psi|^2
Dear prof. P. Giannozzi: Thank you very much for your kind attention and patience! From your description, I am clear about the meaning of "that" |psi|^2 (<1) written in the output sentences in projwfc.f90 as I have mentioned. Thanks! Best Wishes! Yours Sincerely L. F. Huang > From: Paolo Giannozzi > what are you referring to? to |psi^2| as printed in the line above? > or to |psi^2| in general? the latter is 1 by construction; the former > is tells you how well the projection over atomic states reproduces > the Kohn-Sham orbitals > > P. > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100326/d25e9bbc/attachment.htm
[Pw_forum] one question on |psi|^2
Dear prof. P. Giannozzi: Thank you for your attention! Maybe I have mistaken the meaning of the word "specific". I will rewritten my question (or my confusion) below: |psi|^2 usually denotes the modulus of the wavefucntion, but from the code projwfc.f90, there is .. proj(nwfc,ibnd,ik)=ABS(proj0(nwfc,ibnd))**2 .. DO nwfc = 1, natomwfc psum = psum + proj (nwfc, ibnd, ik) END DO WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum .. does this mean that |psi|^2 just denote the sum over the moduluses of the weighted atomic orbitals, and the overlaps between atomic orbitals are not accounted? So |psi|^2 is not the modulus of the KS orbital, am I right? Thanks for your time and attention! Best Wishes! Yours Sincerely L.F.Huang > From: Paolo Giannozzi > Subject: Re: [Pw_forum] one question on |psi|^2 > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Mar 24, 2010, at 17:18 , lfhuang wrote: > > > Maybe the questions on the calculations of Lowdin charge and PDOS > > have been proposed so many times, but my question is somewhat specific > > > > > I find it obscure, not specific > --- > Paolo Giannozzi, Dept of Physics, University of Udine > via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100325/db66ea61/attachment.htm
[Pw_forum] Sound velocity calculation
Dear P. B. Sorokin: > But when I try to evaluate the velocity I obtain the answer nearly in > six time less then reported early: 2200 m/s and 3400 m/s vs. 12200 > m/s and 19500 m/s. > I do some stupid mistake, but where? Does anybody has the experience > in such calculations? Where does your reference for the sound velocity come from? And there are 3 acoustic bands for graphene, one of which is the bending mode with a parabolic dispersion near gamma point. Have you pay attention to this band? Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100325/c4851a01/attachment.htm
[Pw_forum] one question on |psi|^2
Dear prof. S. Baroni and P. Giannozzi: Thank you very much for your help on the "search facility"! I can use it now with the URL provided by prof. P. Giannozzi. And could any one have more comment on my another question on |psi|^2? Is it the Lowdin charge for a specific band at a specific k point? Thanks! Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100325/7d83471a/attachment.htm
[Pw_forum] one question on |psi|^2
Dear PWSCF developers: I have a question on |psi|^2 when using projwfc.x and reading projwfc.f90: Does |psi|^2 just denote the "Lowdin charge/net atomic charges" for specific band at specific k point? And the "bonding charges" are not included, are'nt they? I guess so, because there is: proj(nwfc,ibnd,ik)=ABS(proj0(nwfc,ibnd))**2 in projwfc.f90, am I right? Maybe the questions on the calculations of Lowdin charge and PDOS have been proposed so many times, but my question is somewhat specific and any reply can help my understanding of the code. I would like to highly appreciate any helpful comment! PS: I cannot open the "TOOLs/search facility" on the homepage of PWSCF in China, because if I click it, the page will jump to "Google". Is this normal? It is not like this before. Is the "search facility" related with Google? In addition, Google company has retreated out of the Inland of China to Hongkong recently, and does this will affect our usage of "search facility"? Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100325/c2b27b1b/attachment.htm
[Pw_forum] Graphene band structure
> But my case is simply monolayer graphene and there is no intercalation..Can > these bands still exist? Yes. -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100309/841cf9fc/attachment.htm
[Pw_forum] graphene band structure graph
Dear Elie Have you check that the k-path used in your calculation is continuous in the reciprocal space? Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100304/01b78d5f/attachment.htm
[Pw_forum] inqure about the theory of infrared spectrum calculation
Dear Y. H. Xu: P. Umari's papers are worthy of being refered to, e.g.: P. Umari, A. Pasquarello, "Infrared and Raman spectra of disordered materials from first principles" Diamond & Related Materials vol 14, p1255-1261 (2005). Or the references therein. The relevent papers citing these papers shall be not hard to trace. Best Wishes Yours Sincerely L.F.Huang Other papers shall be > Date: Sun, 20 Dec 2009 20:56:35 +0800 > From: xu yuehua > Subject: [Pw_forum] inqure about the theory of infrared spectrum > calculation > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > hi everyone here: > > i am seeking some literature or paper about infrared intensity calculation > in PWSCF, can anyone tell me > > where is it available. > > thank you ! > > -- > Yuehua Xu > Group of Computational Condensed Matter Physics, > National Laboratory of Solid State Microstructures and Department of > Physics, > Nanjing University, > Nanjing 210093, > P. R. China > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20091220/b073799d/attachment.html > > -- == L.F.Huang(???) ph.D candidate, DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091221/4d18ecec/attachment.htm
[Pw_forum] about the nelec in the outputfile
Dear Duy Le: Thanks very much for your kind reply! Because just a small amount of charges are added to my system, so that I did not noticed the small difference in the values. Thanks very much! Best Wishes! Yours Sincerely L.F.Huang > From: Duy Le > Subject: Re: [Pw_forum] about the nelec in the outputfile > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="utf-8" > > Did you check carefully? If you change the tot_charge, the number of > electron must be charged accordingly. The starting charge is generated to be > a non-charge system but then will be renormalized accordingly. > > That number 200 is the total electron in your unit cell corresponding to the > neutral system. > -- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" -- == L.F.Huang(???) ph.D candidate, DFT and phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091028/f4a96efe/attachment.htm
[Pw_forum] about the nelec in the outputfile
Dear PWSCF Developers: I am calculating the electronic structure of charged systems, and there is one thing that has confused me: Whatever how much "tot_charge"(in unit of 1 electron, am I right?) I set in the input files, the "nelec" or the " starting charge" in the output files always appears to be about 200.0. It seems this is not related to the problem of unit transformation, am I right? Then, what does the number "200.0" means? Any kind-hearted reply would be highly appreciated! Thanks very much! Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) ph.D candidate, DFT and Phonon physics == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091028/b1694f5a/attachment-0001.htm
[Pw_forum] I am sorry for sending two same mails in the previous volume!
Dear folks: I am sorry for sending two same mails in the previous volume! Because there must be a problem with my email system. Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) ph.D candidate == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091020/be06c343/attachment.htm
[Pw_forum] elctron-phonon
Dear ali kazempour: Now you have got the band structure and el-ph coupling constant from your DFT calculations, MAYBE self-energy of the electrons due to el-ph coupling can lead the band structure closer to realistics. But these things are so complicated for me to give you detailed descriptions derectly, and you can refer to some books on solid state theory for related solutions(e.g. semi-classical approximation). Best Wishes! Yours Sincerely L.F.Huang > Date: Mon, 19 Oct 2009 02:24:01 -0700 (PDT) > From: ali kazempour > Subject: [Pw_forum] elctron-phonon > To: pw > Message-ID: > Content-Type: text/plain; charset="us-ascii" > > Hi all > I am studying the defect induced level in Ionic semiconductor like TiO2 and > ZnO. In this material the coupling between electron and phonon is very strong > specially when a defect forms in these materials. > But by LDA and GGA normally we predict wrong defect level for them. I am in > initial steps and Don't know whether the electron-phonon calculation help to > predict and obtain correct defect level or not? I saw exampl07 is about > electron-phonon coupling that at last prepare the lambda Vs. broadening , But > I Don't know how to connect them to defect level? could anyone help me how > can I use el-ph calculation to improve the levels? > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- == L.F.Huang(???) ph.D candidate == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091020/0e445abc/attachment.htm
[Pw_forum] elctron-phonon
Dear ali kazempour: Now you have got the band structure and el-ph coupling constant from your DFT calculations, MAYBE self-energy of the electrons due to el-ph coupling can lead the band structure closer to realistics. But these things are so complicated for me to give you detailed descriptions derectly, and you can refer to some books on solid state theory for related solutions(e.g. semi-classical approximation). Best Wishes! Yours Sincerely L.F.Huang > Date: Mon, 19 Oct 2009 02:24:01 -0700 (PDT) > From: ali kazempour > Subject: [Pw_forum] elctron-phonon > To: pw > Message-ID: > Content-Type: text/plain; charset="us-ascii" > > Hi all > I am studying the defect induced level in Ionic semiconductor like TiO2 and > ZnO. In this material the coupling between electron and phonon is very > strong specially when a defect forms in these materials. > But by LDA and GGA normally we predict wrong defect level for them. I am in > initial steps and Don't know whether the electron-phonon calculation help to > predict and obtain correct defect level or not? I saw exampl07 is about > electron-phonon coupling that at last prepare the lambda Vs. broadening , But > I Don't know how to connect them to defect level? could anyone help me how > can I use el-ph calculation to improve the levels? > thanks a lot > > Ali Kazempour > Physics department, Isfahan University of Technology > 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 > Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- == L.F.Huang(???) ph.D candidate == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091020/0d4b8901/attachment.htm
[Pw_forum] Lowdin charge problem
Dear L. D. Ding: In my opinion, this kind of thing also can be understood from group theory for quantum mechanics: the "carrier space" of the eigen-function of bulk materials are not consistent with the one of the atomic wavefunctions, although both of them form orthogonal and complete basis sets. So the projection operation between the two spaces will miss some information. To some extent, this is the same as Duy Le's comment. Best Regards L. F. Huang Institute of Solid State Physics of China >1. Lowdin charge problem (loc duong ding) >2. Re: Lowdin charge problem (Duy Le) > > > -- > > Message: 1 > Date: Fri, 4 Sep 2009 18:59:30 -0700 (PDT) > From: loc duong ding > Subject: [Pw_forum] Lowdin charge problem > To: PWscf forum > Message-ID: > Content-Type: text/plain; charset=iso-8859-1 > > Dear QE users, > > I try to analysis the atomic charge. I found that Lowdin charge analysis can > be implemeted by QE. I dod a test with NO2. I get the the result as following: > > Lowdin Charges: > Atom #?? 1: total charge =?? 4.5377, s =? 1.2595, p =? 3.2782, > spin up? =?? 2.4718, s =? 0.7016, p =? 1.7701, > spin down??? =?? 2.0659, s =? 0.5578, p =? 1.5081, > polarization =?? 0.4058, s =? 0.1438, p =? 0.2620, > Atom #?? 2: total charge =?? 6.1075, s =? 1.7256, p =? 4.3818, > spin up? =?? 3.1926, s =? 0.8642, p =? 2.3284, > spin down??? =?? 2.9149, s =? 0.8614, p =? 2.0534, > polarization =?? 0.2777, s =? 0.0027, p =? 0.2749, > Atom #?? 3: total charge =?? 6.1113, s =? 1.7254, p =? 4.3859, > spin up? =?? 3.1939, s =? 0.8641, p =? 2.3298, > spin down??? =?? 2.9174, s =? 0.8613, p =? 2.0561, > polarization =?? 0.2765, s =? 0.0028, p =? 0.2737, > > The strange thing is that the total charge of all atom is ~16.7 instead of 17 > in NO2 molecules. > > Can you give me some instructions or explanation to fix this problem? > > I great appreciate your help. > > Sincerely,?--- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > > -- > > Message: 2 > Date: Fri, 4 Sep 2009 22:31:06 -0400 > From: Duy Le > Subject: Re: [Pw_forum] Lowdin charge problem > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Hi,I don't think you can get 17e for not only Lowdin charge but also others. > This estimated charge does not follow the sum rule. I believe the "error" > comes from the delocolized charge which can not be well estimated or taken > in to account. > > D. > > On Fri, Sep 4, 2009 at 9:59 PM, loc duong ding wrote: > > > Dear QE users, > > > > I try to analysis the atomic charge. I found that Lowdin charge analysis > > can be implemeted by QE. I dod a test with NO2. I get the the result as > > following: > > > > Lowdin Charges: > > Atom # 1: total charge = 4.5377, s = 1.2595, p = 3.2782, > > spin up = 2.4718, s = 0.7016, p = 1.7701, > > spin down= 2.0659, s = 0.5578, p = 1.5081, > > polarization = 0.4058, s = 0.1438, p = 0.2620, > > Atom # 2: total charge = 6.1075, s = 1.7256, p = 4.3818, > > spin up = 3.1926, s = 0.8642, p = 2.3284, > > spin down= 2.9149, s = 0.8614, p = 2.0534, > > polarization = 0.2777, s = 0.0027, p = 0.2749, > > Atom # 3: total charge = 6.1113, s = 1.7254, p = 4.3859, > > spin up = 3.1939, s = 0.8641, p = 2.3298, > > spin down= 2.9174, s = 0.8613, p = 2.0561, > > polarization = 0.2765, s = 0.0028, p = 0.2737, > > > > The strange thing is that the total charge of all atom is ~16.7 instead of > > 17 in NO2 molecules. > > > > Can you give me some instructions or explanation to fix this problem? > > > > I great appreciate your help. > > > > Sincerely, --- > > Loc Duong Dinh > > Ms-Ph.D Student > > Sungkyunkwan Advanced Institute of Nanotechnology, > > Sungkyunkwan University, > > Suwon, 440-746, Korea > > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > -- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > -- next part -- > An HTML attachment was scrubbed... > URL: >
[Pw_forum] magnetic coupling
Dear A.S.Santos: First, please attach your affiliation at the bottom of your letter, because it is a nettiquette; Second, please give more detailed information/data on your work if you want anyone to answer your question; Third, please do not send FOUR letters on the same title at one time! Just one is enough. Best Wishes! Yours Sincerely > From: ?lvaro Alves > Subject: [Pw_forum] magnetic coupling > To: pw > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone. I'm trying to calculate the magnetic coupling in a dinuclear > compound of copper. Compared with the experimental results, we find that the > magnitude of the magnetic moments are not good. What can I try to change > parameters to get a better result? > > Regards, > > A. S. Santos > Subject: [Pw_forum] magnetic coupling > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > ? Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, > we find that the magnitude of the magnetic moments are not good. What > can I try to change parameters to get a better result? > > Regards, > > A. S. Santos > > > > __ > Fale com seus amigos de gra?a com o novo Yahoo! Messenger > http://br.messenger.yahoo.com/ > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090819/840b07ef/attachment-0001.htm > > > Subject: [Pw_forum] magnetic coupling > To: pw > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, > we find that the magnitude of the magnetic moments are not good. What > can I try to change parameters to get a better result? > > Regards, > > A. S. Alves > > Subject: [Pw_forum] magnetic coupling > To: pw > Message-ID: > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone. I'm trying to calculate the magnetic coupling in a > dinuclear compound of copper. Compared with the experimental results, > we find that the magnitude of the magnetic moments are not good. What > can I try to change parameters to get a better result? > > Regards, > > A. S. Alves > -- == L.F.Huang(???) ph.D candidate == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090820/178143f4/attachment.htm
[Pw_forum] Electronic thermal conductivity (ElecTC)
Dear Tapas Kar: In 2004, S. Piscanec et al. calculated the e-p interaction constants of graphite by DFPT [ref. 1], and then in 2005, they applied these constants approximately to the calculation of transport properties of carbon nanotubes [ref. 2]. You also could look at another paper on the e-p scattering in metallic SWCNT[ref. 3]. There are a lot of papers on this kind of things, and I just did the calculations for fun and practice nearly two years ago, so I had not published any paper on it. And if you want to calculate the e-ph coupling derectly in nanotubes, there will be two difficulties: (1) tremendous cpu times; (2) complicated band structures. So, in my opinion, analytical derivation should be prefered here, just like the way in [ref. 2]. In addition, I'm not a professor, and I'm a ph.D candidate. I'm sorry for having not mentioned it in my affiliation before :). [1] S. Piscanec et al., "Kohn anomalies electron-phonon interactions in graphite", PRL 93, 185503 (2004) [2] M. Lazzeri et al. "Electron transport and hot phonons in carbon nanotubes", PRL 95, 236802 (2005) [3] J. Park et al, "Electron-phonon scattering in metallic single-walled carbon nanotubes", Nano Letters 4, 517 (2004) Best Wishes! Yours Sincerely L. F. Huang > Date: Thu, 25 Jun 2009 07:55:45 -0400 > From: Nicola Marzari > Subject: Re: [Pw_forum] Electronic thermal conductivity > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=UTF-8; format=flowed > > > > Dear Tapas, > > indeed - one generally calculates the electronic electrical > conductivity, and then just used the Wiedemann-Franz law to estimate the > electronic thermal conductivity. > > For the electrical conductivity, I'd be fairly impressed by Huang > if he had managed to do that from el-ph calculations - the dependence on > k,k+q seems to require very careful integrations to estimate lifetimes ? > > nicola > > Date: Thu, 25 Jun 2009 11:11:45 -0600 > From: Tapas Kar > Subject: Re: [Pw_forum] Electronic thermal conductivity (ElecTC) > To: "lfhuang at theory.issp.ac.cn" > Cc: "pw_forum at pwscf.org" > Message-ID: > > Content-Type: text/plain; charset="us-ascii" > > Dear Prof. Huang, > Thanks a lot for your reply. I would appreciate reference and reprint of your > grapheme work. > Is it possible to estimate ElecTC for finite size nanotubes, considering > molecular model. > Are molar heat capacity (Cv) and thermal energy of nanotube (terminated with > hydrogen) useful to estimate Elec Thermal conductivity? > > Well, I am a chemist and trying to understand physics of nanocomposites. > I appreciate your help and suggestion > Best regards, > Tapas > > Date: Thu, 25 Jun 2009 17:09:26 +0800 > From: " lfhuang " > Subject: Re: [Pw_forum] Electronic thermal conductivity > To: " pw_forum " > Message-ID: > Content-Type: text/plain; charset="utf-8" > > Dear Tapas Kar: > In my opinion, you may need some analytical derivation after DFT > calculations. I have calculated the semiclassical transport properties of the > electrons in graphene. First, I calculated the band structure and > electron-phonon interactions by PWSCF, and then I derived the transport > properties using Boltzmann equation. Because the band structure of graphene > is not complicated, it is not hard for me to understand the physics and > calculate the transport properties. May these can be helpful to you. In > addition, please put your own affiliation at the bottom of you email, because > that is a netiquette. > Best Wishes! > L. F. Huang > > --- > Tapas Kar, Ph. D > Research Assistant Professor > Department of Chemistry & Biochemistry > Utah State University > Logan, UT 84322-0300 > > Tel: 435-797-7230 > Fax: 435-797-3390 > Email: tapas.kar at usu.edu > Web: http://www.chem.usu.edu/~tapaskar/ > > http://www.chem.usu.edu/pages/research%20pages/webpages/tapaskar.html > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20090625/2ce32961/attachment.htm > > > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 24, Issue 56 > > -- == L.F.Huang(???) ph.D candidate ===
[Pw_forum] Electronic thermal conductivity
Dear Tapas Kar: In my opinion, you may need some analytical derivation after DFT calculations. I have calculated the semiclassical transport properties of the electrons in graphene. First, I calculated the band structure and electron-phonon interactions by PWSCF, and then I derived the transport properties using Boltzmann equation. Because the band structure of graphene is not complicated, it is not hard for me to understand the physics and calculate the transport properties. May these can be helpful to you. In addition, please put your own affiliation at the bottom of you email, because that is a netiquette. Best Wishes! L. F. Huang > Date: Wed, 24 Jun 2009 14:40:44 -0600 > From: Tapas Kar > Subject: [Pw_forum] Electronic thermal conductivity > To: "pw_forum at pwscf.org" > Message-ID: > > Content-Type: text/plain; charset="us-ascii" > > Hello, > I want to estimate "Electronic thermal conductivity" or electronic > contribution to thermal conductivity of some metallic nanotubes. Any > suggestion how to do such calculation using QM-(such as DFT) methods. > Thanks > Tapas -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090625/56a5e11b/attachment.htm
[Pw_forum] God bless Italy
God bless Italian people! And appreciation to those brave people! Best Wishes! L.F.Huang From the Institute of Solid State Physics of China > Date: Wed, 08 Apr 2009 22:01:43 +0800 > From: "Jiayu Dai" > Subject: [Pw_forum] God bless Italy. > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain > > There is an earthquake in Itlay in these days, a lot of lives gone, and a lot > of > people injury. I hope everything can be better soon, and God bless Italian > people. > > > Regards. > > -- > Jiayu Dai > National University of Defense Technology, P R China -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090409/f31d1cb6/attachment-0001.htm
[Pw_forum] about the quantum tunneling of diffusing atoms
Dear Prof. Kohlmeyer: Thank you very much for your kind attention! And I appreciate your patient instruction very much! Best Wishes! Yours Sincerely L. F. Huang > From: Axel Kohlmeyer > Subject: Re: [Pw_forum] about the quantum tunneling of diffusing atoms > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="UTF-8" > > On Tue, 2009-03-31 at 08:07 +0200, Stefano Baroni wrote: > > Dear LF Huang, > > > > > > no code will ever be a substitute of common sense. What you need is > > simply the potential energy (i.e. "total energy" in the usual DFT > > parlance) of a system, as a function of the coordinates of the > > diffusing atom. As simple (or as complicated) as that! > > please let me add my 2 cents to this. > > you can go back to a quantum mechanics text book and look up > for example the discussions of quantum particle vs. wall cases. > the potential doesn't change whether the particle is quantum > or classical! > > what you seem to be looking for is some kind of > "barrier crossing probability". now, wrt to that i'd have several > concerns: > > - how accurate is your "classical" barrier potential to begin with? >you are doing graphite and hydrogen and use plain DFT. the >interaction between a benzene molecule and a hydrogen molecule is >a frequently used test case for methods that add dispersion >interactions corrections to DFT. hmmm... > > - is tunneling relevant at all? at T > 0K the carbon atoms move and >your barrier will fluctuate, that will affect the crossing >probability. similarly, if your hydrogen has enough kinetic energy, >tunneling is irrelevant. > > - what is the correlation length of your system? only if it is long >quantum effects of the atom core matter. since you seem to be >doing a solid state vacuum system, you should be good on that. > > after you've made sure that all of the above is not rendering any > further studies of the quantum effects pointless, _then_ i would look > into path-integral methods (e.g. the works of mark tuckerman and dominik > marx) that allow studying probability distributions at finite > temperature, albeit mostly in imaginary time. mind you, those > calculations are hugely expensive and you may be best off to first > make some tests with a classical potential. in fact, i would not > be surprised if a suitably chosen classical potential would give > you a better representation of the potential barrier than DFT. > > cheers, >axel. -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090401/85a2c7d2/attachment.htm
[Pw_forum] about the quantum tunneling of diffusing atoms
Dear Prof. Baroni: Thank you for your kind attention! Yes, I totally agree with you. But the coordinates for the "quantum tunneling" are different from that for the adiabatic diffusion, and it seems not easy to find to fulfil the realistic processes. So what I need now is well accepted model to find this kind of coordinates. I have found some papers related to quantum tunneling, but I am still wondering: are there some widely accepted model to find the configurations for quantum tunneling? Could you please introduce me some good papers related or expertise advice? Thank you very much! Best Wishes! Yours Sincerely L. F. Huang > From: Stefano Baroni > > Dear LF Huang, > > no code will ever be a substitute of common sense. What you need is > simply the potential energy (i.e. "total energy" in the usual DFT > parlance) of a system, as a function of the coordinates of the > diffusing atom. As simple (or as complicated) as that! > > Stefano > > --- > 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 > > Please, if possible, don't send me MS Word or PowerPoint attachments > Why? See: http://www.gnu.org/philosophy/no-word-attachments.html > -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090331/8b95cec9/attachment.htm
[Pw_forum] about the quantum tunneling of diffusing atoms
Dear Tone Kokalj: First thank you for your kind attention to my previous poster: "about the logical parameter use_masses in IONS card" Now I have another question: How to calculate the potential barrier for the quantum tunneling of diffusing atoms in PWSCF? Any technical method suggested ? If PWSCF can't calculate this kind of things, where should I get a start to edit the code ? PS: In an excellent paper: P. G. Sundell etc., PRL 92, 155901, the authors found a "symmetrically weighted" method to calculate the "coincidence configuration". Best Wishes! Yours Sincerely L. F. Huang -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090331/51db9e80/attachment.htm
[Pw_forum] (2) about the logical parameter "use_masses" in IONS card
Any original papers or good papers on the parameter "use_masses" ? thanks! Yours Sincerely L. F. Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090330/e132626c/attachment.htm
[Pw_forum] about the logical parameter "use_masses" in IONS card
Hello pwscf developers: What does the definition of "use_masses" in IONS card (mass-weighted) mean? Whose masses are weighted? Is it the weight between the first_image and the last_image, or just the weight in one configuration according to the masses of all the atoms? When should we turn on "use_masses" to be .true.? I can't find the answers for these questions in "INPUT_PW" and this forum. Could any kind one teach me for these? I'd like to appreciate any help very much! Best Wishes! Yours Sincerely L. F. Huang -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090330/514583b7/attachment.htm
[Pw_forum] a not reasonable initial path for NEB calculation
Dear P. Giannozzi and P. Ghosh: I have solve my problem. I find that the coodinates of H adatom in the first_image and last_image should be type in the same line sequence No., or the interpolated initial path will be greatly distorted. Thank you again for your kind hearts! Yours Sincerely L.F.Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090330/c151f38e/attachment.htm
[Pw_forum] a not reasonable initial path for NEB calculation
Dear Paolo Giannozzi and Prasenjit Ghosh: Thank you for your kind attention! I view the initial path in xcrysden, which should mean this is not related to the QE version (am I right?), And there are some C atoms even displace over several lattice constants or substituted by the H adatom. From other literatures, the H atom should diffuse along the C-C bond, based on which I added 3-7 intermediate images, but that doesn't make any different! Although in the first and last images, as P. Giannozzi mentioned, the C atoms are somewhat distorted by the H adatom, the displacement of them are small (less than 0.5 angstroms, the lattice constant is 2.5). So I want to ask, when you meet this kind of failure of the interpolation for the initial path, what would you do to get an reasonable one? Thanks! Best Wishes! Yours Sincerely L. F. Huang > Date: Sun, 29 Mar 2009 19:54:17 +0200 > From: Paolo Giannozzi > Subject: Re: [Pw_forum] a not reasonable initial path for NEB > calculation > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset="us-ascii" > > > On Mar 29, 2009, at 16:14 , lfhuang wrote: > > I am calculating the diffusion barrier of atomic H on graphene > > layer using NEB method. The first_image and last_image correspond > > to structures with a H atom on top of two nearest C atoms, > > respectively. However, the interpolated initial path is not > > reasonable that there are some largely displaced C atoms in the > > configurations between first and last images, because [...] > > > ...the C atom in the first and the last image were not ordered in the > same way. > > In addition, I use the QE-3.2.3 version > > > no longer supported, use it at your own risk. > > Could anyone help me? I'd like to appreciate any good advice! > > > > I think xcrysden should be able to visualize the path > > P. > --- > Paolo Giannozzi, Democritos and University of Udine, Italy > Message: 7 > Date: Sun, 29 Mar 2009 20:49:09 +0200 > From: Prasenjit Ghosh > Subject: Re: [Pw_forum] a not reasonable initial path for NEB > calculation > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="gb2312" > > if u have some approximate idea of the path, u can provide the guess path by > mentioning the images using the option "intermediate image" in the card > ATOMIC_POSITIONS > > Prasenjit. > -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090330/ce3b84a8/attachment-0001.htm
[Pw_forum] a not reasonable initial path for NEB calculation
Hello everyone: I am calculating the diffusion barrier of atomic H on graphene layer using NEB method. The first_image and last_image correspond to structures with a H atom on top of two nearest C atoms, respectively. However, the interpolated initial path is not reasonable that there are some largely displaced C atoms in the configurations between first and last images, because in realistic case the C atoms will sustain a honeycomb structure when atomic H diffuses on it. I have tried increasing the No. of intermediate images from 0 up to 7, and No. of total images from 5 to 19, also changing the symmetry from ibrav=4 to ibrav=0, but it doesn't make any different at all. In addition, I use the QE-3.2.3 version. Could anyone help me? I'd like to appreciate any good advice! Best Wishes! Yours Sincerely! L. F. Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090329/5078192c/attachment.htm
[Pw_forum] about the path length in NEB calculations
Hello everyone: I wonder why the path length in NEB calculation always increase in the progress of calculations(exemple17 and my own calculations for other systems), even though the path is a straight line with the two end fixed? How is the "path" really defined? I would like to appreciate any guide! Yours Sincerely L.F.Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090325/3b0435e1/attachment.htm
[Pw_forum] any good paper on "non-collinear" using PWSCF?
Dear Stefano Fabris: Thank you very much! It's very kind of you! And your is very valuable for me! Best Wishes! Yours Sincerely L. F. Huang > I would also suggest you this application of the non-collinear > formalism: http://link.aps.org/doi/10.1103/PhysRevB.78.014416 > > Regards, > Stefano Fabris > --- > Stefano Fabris > Theory at Elettra Group > CNR-INFM DEMOCRITOS National Simulation Center > c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE > website: www.democritos.it/the-group > email: fabris at democritos.ittel: +39 040 375-8735fax: -8776 > --- -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090319/1b079ad1/attachment.htm
[Pw_forum] any good paper on "non-collinear" using PWSCF?
Dear Gabriele Sclauzero: Thank you very much for your help! Best Wishes! Yours Sincerely L. F. Huang > From: Gabriele Sclauzero > Subject: Re: [Pw_forum] any good paper on "non-collinear" using PWSCF? > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=UTF-8; format=flowed > > If you are also interested in how spin-orbit effects are included in the > noncolinear > formalism through pseudopotentials, you can read Adriano Mosca Conte's PhD > thesis: > http://www.sissa.it/cm/thesis/2007/moscaconte.pdf > > and the related paper: > http://www.sissa.it/~dalcorso/publications/PRB-71-115106-2005.pdf > > Applications of this tecnique to noncolinear magnetism in Pt nanocontacts > have been > recently published by Smogunov et al.: > http://www.nature.com/nnano/journal/v3/n1/abs/nnano.2007.419.html > http://link.aps.org/abstract/PRB/v78/e014423 > > Regards > > GS -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090319/370537a0/attachment.htm
[Pw_forum] any good paper on "non-collinear" using PWSCF?
Dear TuanAnh Pham: Thank you very much for your kindly hearted help! Best Wishes! Yours Sincerely L. F. Huang From Institude of Solid State Physics of Chinese Academy Society > From: TuanAnh Pham > Subject: Re: [Pw_forum] any good paper on "non-collinear" using PWSCF? > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="gb2312" > > Hi, > > For non-collinear spin polarization in PWscf, you can have a look at paper > by > Ralph et al, PRB 61, 6145 (2000) and references therein. An original paper > about > theory of non-collinear in DFT is by Barth et al, J. Phys. C: Solid state > phys, 5 > 1972. > Hope this helps, > Anh. > > On Wed, Mar 18, 2009 at 5:18 AM, lfhuang wrote: > > > Hi everyone: > > > > I am planning to use the "non-collinear" method to stydy the magnetic > > properties of carbon > > based systems, and I have searched in some famous magazines for some > > references, but just > > find several papers related. Could anyone inform me of some good papers on > > "non-collinear" > > (not only on carbon based systems), especially using PWSCF ? I would like > > to appreciate any > > kindly hearted help and invaluable information! > > Best Wishes! > > > > Yours Sincerely > > > > L. F. Huang > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090318/ff0e980d/attachment.htm
[Pw_forum] any good paper on "non-collinear" using PWSCF?
Hi everyone: I am planning to use the "non-collinear" method to stydy the magnetic properties of carbon based systems, and I have searched in some famous magazines for some references, but just find several papers related. Could anyone inform me of some good papers on "non-collinear" (not only on carbon based systems), especially using PWSCF ? I would like to appreciate any kindly hearted help and invaluable information! Best Wishes! Yours Sincerely L. F. Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090318/d6def594/attachment.htm
[Pw_forum] coordination system for polarizations in matdyn.modes
Dear prof. Isaev: Thank you for your help and correction! Yes I had mixed "polarization" and "epsilon" due to not taking the designation "polarization" seriously before. Thank you very much! Best Wishes! Yours Sincerely L.F.Huang > Date: Tue, 10 Feb 2009 04:13:44 -0800 (PST) > From: Eyvaz Isaev > Subject: Re: [Pw_forum] coordination system for polarizations in > matdyn.modes > To: PWSCF Forum > Message-ID: > Content-Type: text/plain; charset=utf-8 > > Dear Huang, > > > the polarizations (epsilon) of vibrating atoms is in the output file > > This looks somewhat strange. I mean mixed "polarization and epsilon". > > > Is it Cartesian coordination(I guess so)? > > If you mean displacements in matdyn.modes, it is, you are right. > > Bests, > Eyvaz. > > --- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > --- On Tue, 2/10/09, lfhuang wrote: > > > From: lfhuang > > Subject: [Pw_forum] coordination system for polarizations in matdyn.modes > > To: "pw_forum" > > Date: Tuesday, February 10, 2009, 8:43 AM > > Hello everyone: > >Could anyone tell me what the coordination system for > > the polarizations (epsilon) of vibrating atoms is in the > > output > > file matdyn.modes of matdyn.x? Is it Cartesian > > coordination(I guess so)? or lattice coordination? > > > > I'd like to appreciate any help! > > > > Best Wishes! > > > > Yours Sincerely > > L.F.Huang > > -- > > -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090211/e590bcb0/attachment.htm
[Pw_forum] coordination system for polarizations in matdyn.modes
Hello everyone: Could anyone tell me what the coordination system for the polarizations (epsilon) of vibrating atoms is in the output file matdyn.modes of matdyn.x? Is it Cartesian coordination(I guess so)? or lattice coordination? I'd like to appreciate any help! Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090210/115c4569/attachment.htm
[Pw_forum] Band structure
Dear Sezginaydin: If you are new PWSCF user, why don't you read the userguide, inputfile documents, some useful tutorials in the QE website and the subscripts in the examples, before you make your poster? The calculation mainly includes: (1) scf calculation; pw.x (2) nscf calculation with path given; pw.x (3) collect band results for plotting; bands.x (4) finally please execute plotband.x Please refer to the sources I mentioned for details, and it won't hard. Best Wishes! Yours Sincerely L.F.Huang >1. Band structure (sezginaydin at gazi.edu.tr) > Date: Wed, 31 Dec 2008 05:47:40 - > From: > Subject: [Pw_forum] Band structure > To: > Message-ID: > > Hi, > I am a new PWScf user.I did install espresso-4.0.1 to my computer > successfully. > I did run the example01. How can I draw band structure or which program should > I use? > > Res.Ass.Sezgin AYDIN > Department of Physics > Gazi Unv.,TURKEY > -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081231/1273d0d2/attachment.htm
[Pw_forum] calculation about isotope substitution
Dear Li Niu: Isotopes of one given element have the same chemical properties that is to say the same electronic structure, so the electrons of the isotopes are the same from each other, and the only thing different is the MASS of the atom.So you only need to give the corresponding mass of the isotopic atom which you want to substitute. In addition, are you calculating critical superconducting temperature? If you are, and your system is compound, then you can calculate the isotope effect of every type of atom by this substitution, the formula of which is: -d(logTc)/d(logm), you can refer to the paper for details: Matteo Calandra and Francesco Mauri, "Theoretical Explanation of Superconductivity in C6Ca" PRL 95 237002(2005) Yours Sincerely L.F.Huang > Date: Thu, 18 Dec 2008 14:58:29 +0800 (CST) > From: li niu > Subject: [Pw_forum] calculation about isotope substitution > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset="utf-8" > > Dear Pwscf user, > ? > I'm a PWSCF user from China. I want to calculate the influence of isotope > substitution on the phonon modes. But I don?t know how to implement it?Any > help will be appreciated. > ? > So many thanks in advance! > ? > Best Regards, > > Li Niu > Ph.D. Candidate, > Center for Composite Materials, > Harbin Institute of Technology, > Harbin, Heilongjiang, 150080, China -- ====== L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081218/d99ac6e1/attachment.htm
[Pw_forum] How to obtain the deformation potentials
Hello everyone: I want to obtain the deformation potential for further calculation of transport properties, but in some complicated cases(e.g. doped systems), gama and lamda seems not enough for me to induce the value of deformation potentials. Then I have two questions to ask: (1) Anyone knows how to extract the deformation potential for certain vibrational mode and certain electronic state from the "*.vscf" file? (2)Or if I want to use Frozen Phonon approach after knowning vibrational modes, how could I obtain the deformation potential from the changes of electronic structure? Does there some formulas or REFERENCES? I would like to greatly appreciate any kindly hearted person and any help! -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn (website of our institute) == -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081017/3c581c52/attachment.htm
[Pw_forum] DOS plot
Dear Sang-Hwan: In addition to Lan Haiping's words, I introduce you a easy method to plot DOS with Ef=0eV: (1) Find the Ef in the output file of self consistent calculation(e.g. Ef=0.0345Ry); (2) plot DOS with gnuplot : plot '*.DOS' using ($1-0.0345):2 with line where the 1st column should be Energy and the 2nd column should be the corresponding DOS. with ($1-0.0345), the all energy values will go down for 0.0345Ry together, letting the fermi level coincide with 0 Ry in the graph. Best Wishes! Yours Sincerely L.F.Huang -- == L.F.Huang(???) lfhuang at theory.issp.ac.cn == Add: Research Laboratory for Computational Materials Sciences, Instutue of Solid State Physics,the Chinese Academy of Sciences, P.O.Box 1129, Hefei 230031, P.R.China Tel: 86-551-5591464-328(office) Fax: 86-551-5591434 Web: http://theory.issp.ac.cn (website of our theory group) http://www.issp.ac.cn(website of our institute) == > Date: Wed, 15 Oct 2008 23:02:14 -0500 > From: ski2 at mail.uh.edu > Subject: [Pw_forum] DOS plot > To: pw_forum at pwscf.org > Message-ID: > Content-Type: text/plain; charset="us-ascii" > > Dear All, > > I have two simple questions about Fermi level and DOS. > For insulator electronic structure calculations, is the Fermi level evaluated > set to the top of a valence band? > When DOS plotted, is the Fermi level manually set to zero by shifting the > value achieved self consistently in a scf.out file? > > Best Wishes, > Sang-Hwan > > > Department of Chemistry > University of Houston > 136 Fleming Building > Houston, TX 77204-5003 > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20081015/b96348a6/attachment.html > > > -- > > Message: 2 > Date: Thu, 16 Oct 2008 14:05:22 +0800 > From: "lan haiping" > Subject: Re: [Pw_forum] DOS plot > To: "PWSCF Forum" > Message-ID: > > Content-Type: text/plain; charset="iso-8859-1" > > Hi, > Actually, you should align with fermi level yourself when preparing DOS > plot. > > Regards > > > On Thu, Oct 16, 2008 at 12:02 PM, wrote: > > > Dear All, > > > > I have two simple questions about Fermi level and DOS. > > For insulator electronic structure calculations, is the Fermi level > > evaluated set to the top of a valence band? > > When DOS plotted, is the Fermi level manually set to zero by shifting the > > value achieved self consistently in a scf.out file? > > > > Best Wishes, > > Sang-Hwan > > > > > > Department of Chemistry > > University of Houston > > 136 Fleming Building > > Houston, TX 77204-5003 > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > -- > Hai-Ping Lan > Department of Electronics , > Peking University , Bejing, 100871 > lanhaiping at gmail.com, hplan at pku.edu.cn > -- next part -- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20081016/8b57ac6f/attachment-0001.htm > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081016/9f154731/attachment.htm
