[Pw_forum] error in the Raman calculation
Wang Di
didi5158 at gmail.com
Wed Mar 23 08:01:48 CET 2011
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** ,*
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> >
> > ------------------------------
> >
> > 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(黄良锋) 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
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> http://theory.issp.ac.cn
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--
-----------------------------------------------------------------
*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** ,*
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