[Pw_forum] error in the Raman calculation
lfhuang
lfhuang at theory.issp.ac.cn
Wed Mar 23 06:35:12 CET 2011
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
> Message-ID:
> Content-Type: text/plain
>
> 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.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
------
======================================================================
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
Our group: http://theory.issp.ac.cn
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