Dear Huang Thanks for your sincere help!!!
Wang Di 2011/3/23 lfhuang <lfhuang at theory.issp.ac.cn> > 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&G 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: > > > > &CONTROL > > 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. , > > / > > &SYSTEM > > ibrav = 0, > > celldm(1) = 15.9630, > > nat = 36, > > ntyp = 3, > > ecutwfc = 80 , > > ecutrho = 640 , > > nosym = .false. , > > / > > &ELECTRONS > > conv_thr = 1.0D-9 , > > / > > CELL_PARAMETERS alat > > 0.968417930 0.000008220 0.000000000 > > -0.000005879 0.856162463 0.000000000 > > 0.000000000 0.000000000 0.613950243 > > ATOMIC_SPECIES > > Li 6.94100 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 > > B 0.008644463 0.666273464 0.809922417 > > B 0.197294156 0.441784814 0.008058571 > > B 0.155739762 0.749209155 0.189233598 > > O 0.084188233 0.501390357 0.808062459 > > O 0.119101858 0.290584988 0.153101264 > > O 0.058556173 0.801638318 0.983200264 > > O 0.257341210 0.090263679 0.689863953 > > O 0.845428098 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 > > B 0.991355537 0.333726536 0.309922417 > > B 0.491356393 0.166273487 0.309923250 > > B 0.508643607 0.833726513 0.809923250 > > B 0.802705844 0.558215186 0.508058571 > > B 0.302705547 0.941784902 0.508059313 > > B 0.697294453 0.058215098 0.008059313 > > B 0.844260238 0.250790845 0.689233598 > > B 0.344259353 0.249207532 0.689232645 > > B 0.655740647 0.750792468 0.189232645 > > O 0.915811767 0.498609643 0.308062459 > > O 0.415811668 0.001389936 0.308062790 > > O 0.584188332 0.998610064 0.808062790 > > O 0.880898142 0.709415012 0.653101264 > > O 0.380897985 0.790585065 0.653102289 > > O 0.619102015 0.209414935 0.153102289 > > O 0.941443827 0.198361682 0.483200264 > > O 0.441444659 0.301638282 0.483200151 > > O 0.558555341 0.698361718 0.983200151 > > O 0.742658790 0.909736321 0.189863953 > > O 0.242658711 0.590262750 0.189863988 > > O 0.757341289 0.409737250 0.689863988 > > O 0.154571902 0.874910078 0.385073710 > > O 0.654572278 0.625088537 0.385075084 > > O 0.345427722 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 > > &INPUTPH > > 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 > > > > > > -- > > ----------------------------------------------------------------- > > *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** ,* > > ----------------------------------------------------------------- > > -------------- next part -------------- > > An HTML attachment was scrubbed... > > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > > > > > ------------------------------ > > > > Message: 2 > > Date: Tue, 22 Mar 2011 14:04:39 +0100 > > From: Paolo Giannozzi > > Subject: Re: [Pw_forum] error in the Raman calculation > > To: PWSCF Forum > <http://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > > Message-ID: > > Content-Type: text/plain > > > <http://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > > On Tue, 2011-03-22 at 20:25 +0800, Wang Di wrote: > > > > > ecutwfc = 80 , > > > ecutrho = 640 , > > > > you shouldn't specify a value for ecutrho different from 80*4 = 320 > > unless you have ultrasoft pseudopotentials .. > > > > > Li 6.94100 03-LiLi.GGA.fhi.UPF > > > O 15.99940 08-O.GGA.fhi.UPF > > > B 10.81100 05-B.GGA.fhi.UPF > > > > ...which you do not have, and in any case... > > > > > lraman = .true., > > > > ...are not impolemented for Raman calculations > > > > P. > > -- > <http://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > > <http://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > > <http://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > ------ > ====================================================================== > 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://www.democritos.it/pipermail/pw_forum/attachments/20110322/4c9247c1/attachment-0001.htm> > http://theory.issp.ac.cn > ====================================================================== > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ----------------------------------------------------------------- *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** ,* ----------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... 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