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<div>Dear Wang, Di:
<BR>
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:
<BR>
(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.
<BR>
(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.
<BR>
<BR>
Best Wishes!
<BR>
<BR>
Yours Sincerely
<BR>
L. F. Huang
<BR>
<BR>
</FONT><FONT color=#444444>> From: Wang Di
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] error in the Raman calculation
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
<BR>
</FONT><FONT color=#444444>> Message-ID:
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Content-Type: text/plain; charset="iso-8859-1"
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Dear Huang:
<BR>
</FONT><FONT color=#444444>> Thanks for your advices, the input file for energy calculation was shown as:
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> &CONTROL
<BR>
</FONT><FONT color=#444444>> calculation = 'scf' ,
<BR>
</FONT><FONT color=#444444>> restart_mode = 'from_scratch' ,
<BR>
</FONT><FONT color=#444444>> wf_collect = .true. ,
<BR>
</FONT><FONT color=#444444>> outdir = '/lustre/AIOFM/gxgu/workLBO/11/temp/' ,
<BR>
</FONT><FONT color=#444444>> wfcdir = '/lustre/AIOFM/gxgu/workLBO/11/wftemp/' ,
<BR>
</FONT><FONT color=#444444>> pseudo_dir = '/home/AIOFM/gxgu/work/uspp/' ,
<BR>
</FONT><FONT color=#444444>> prefix = 'LBO' ,
<BR>
</FONT><FONT color=#444444>> etot_conv_thr = 1.0D-7 ,
<BR>
</FONT><FONT color=#444444>> forc_conv_thr = 5.0D-2 ,
<BR>
</FONT><FONT color=#444444>> tstress = .true. ,
<BR>
</FONT><FONT color=#444444>> tprnfor = .true. ,
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>> &SYSTEM
<BR>
</FONT><FONT color=#444444>> ibrav = 0,
<BR>
</FONT><FONT color=#444444>> celldm(1) = 15.9630,
<BR>
</FONT><FONT color=#444444>> nat = 36,
<BR>
</FONT><FONT color=#444444>> ntyp = 3,
<BR>
</FONT><FONT color=#444444>> ecutwfc = 80 ,
<BR>
</FONT><FONT color=#444444>> ecutrho = 640 ,
<BR>
</FONT><FONT color=#444444>> nosym = .false. ,
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>> &ELECTRONS
<BR>
</FONT><FONT color=#444444>> conv_thr = 1.0D-9 ,
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>> CELL_PARAMETERS alat
<BR>
</FONT><FONT color=#444444>> 0.968417930 0.000008220 0.000000000
<BR>
</FONT><FONT color=#444444>> -0.000005879 0.856162463 0.000000000
<BR>
</FONT><FONT color=#444444>> 0.000000000 0.000000000 0.613950243
<BR>
</FONT><FONT color=#444444>> ATOMIC_SPECIES
<BR>
</FONT><FONT color=#444444>> Li 6.94100 03-LiLi.GGA.fhi.UPF
<BR>
</FONT><FONT color=#444444>> O 15.99940 08-O.GGA.fhi.UPF
<BR>
</FONT><FONT color=#444444>> B 10.81100 05-B.GGA.fhi.UPF
<BR>
</FONT><FONT color=#444444>> ATOMIC_POSITIONS crystal
<BR>
</FONT><FONT color=#444444>> Li 0.082821278 0.067806279 0.948582148
<BR>
</FONT><FONT color=#444444>> B 0.008644463 0.666273464 0.809922417
<BR>
</FONT><FONT color=#444444>> B 0.197294156 0.441784814 0.008058571
<BR>
</FONT><FONT color=#444444>> B 0.155739762 0.749209155 0.189233598
<BR>
</FONT><FONT color=#444444>> O 0.084188233 0.501390357 0.808062459
<BR>
</FONT><FONT color=#444444>> O 0.119101858 0.290584988 0.153101264
<BR>
</FONT><FONT color=#444444>> O 0.058556173 0.801638318 0.983200264
<BR>
</FONT><FONT color=#444444>> O 0.257341210 0.090263679 0.689863953
<BR>
</FONT><FONT color=#444444>> O 0.845428098 0.125089922 0.885073710
<BR>
</FONT><FONT color=#444444>> Li 0.917178722 0.932193721 0.448582148
<BR>
</FONT><FONT color=#444444>> Li 0.417178778 0.567806424 0.448582105
<BR>
</FONT><FONT color=#444444>> Li 0.582821222 0.432193576 0.948582105
<BR>
</FONT><FONT color=#444444>> B 0.991355537 0.333726536 0.309922417
<BR>
</FONT><FONT color=#444444>> B 0.491356393 0.166273487 0.309923250
<BR>
</FONT><FONT color=#444444>> B 0.508643607 0.833726513 0.809923250
<BR>
</FONT><FONT color=#444444>> B 0.802705844 0.558215186 0.508058571
<BR>
</FONT><FONT color=#444444>> B 0.302705547 0.941784902 0.508059313
<BR>
</FONT><FONT color=#444444>> B 0.697294453 0.058215098 0.008059313
<BR>
</FONT><FONT color=#444444>> B 0.844260238 0.250790845 0.689233598
<BR>
</FONT><FONT color=#444444>> B 0.344259353 0.249207532 0.689232645
<BR>
</FONT><FONT color=#444444>> B 0.655740647 0.750792468 0.189232645
<BR>
</FONT><FONT color=#444444>> O 0.915811767 0.498609643 0.308062459
<BR>
</FONT><FONT color=#444444>> O 0.415811668 0.001389936 0.308062790
<BR>
</FONT><FONT color=#444444>> O 0.584188332 0.998610064 0.808062790
<BR>
</FONT><FONT color=#444444>> O 0.880898142 0.709415012 0.653101264
<BR>
</FONT><FONT color=#444444>> O 0.380897985 0.790585065 0.653102289
<BR>
</FONT><FONT color=#444444>> O 0.619102015 0.209414935 0.153102289
<BR>
</FONT><FONT color=#444444>> O 0.941443827 0.198361682 0.483200264
<BR>
</FONT><FONT color=#444444>> O 0.441444659 0.301638282 0.483200151
<BR>
</FONT><FONT color=#444444>> O 0.558555341 0.698361718 0.983200151
<BR>
</FONT><FONT color=#444444>> O 0.742658790 0.909736321 0.189863953
<BR>
</FONT><FONT color=#444444>> O 0.242658711 0.590262750 0.189863988
<BR>
</FONT><FONT color=#444444>> O 0.757341289 0.409737250 0.689863988
<BR>
</FONT><FONT color=#444444>> O 0.154571902 0.874910078 0.385073710
<BR>
</FONT><FONT color=#444444>> O 0.654572278 0.625088537 0.385075084
<BR>
</FONT><FONT color=#444444>> O 0.345427722 0.374911463 0.885075084
<BR>
</FONT><FONT color=#444444>> K_POINTS automatic
<BR>
</FONT><FONT color=#444444>> 4 4 4 0 0 0
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> the input file for the phonon calculation was:
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> phonon calculation for LBO
<BR>
</FONT><FONT color=#444444>> &INPUTPH
<BR>
</FONT><FONT color=#444444>> outdir = '/lustre/AIOFM/gxgu/workLBO/11/temp/' ,
<BR>
</FONT><FONT color=#444444>> prefix = 'LBO' ,
<BR>
</FONT><FONT color=#444444>> fildyn = 'LBO_IR.dynG' ,
<BR>
</FONT><FONT color=#444444>> fildrho = 'LBO_IR.drho' ,
<BR>
</FONT><FONT color=#444444>> trans = .true.,
<BR>
</FONT><FONT color=#444444>> epsil = .true.,
<BR>
</FONT><FONT color=#444444>> lraman = .true.,
<BR>
</FONT><FONT color=#444444>> amass(1) = 6.9410,
<BR>
</FONT><FONT color=#444444>> amass(2) = 15.99940,
<BR>
</FONT><FONT color=#444444>> amass(3) = 10.81100,
<BR>
</FONT><FONT color=#444444>> tr2_ph = 1.0d-12 ,
<BR>
</FONT><FONT color=#444444>> /
<BR>
</FONT><FONT color=#444444>> 0.0 0.0 0.0
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> the number of node used was 1 , cup was 8. The same calculation have been
<BR>
</FONT><FONT color=#444444>> tested with difference parameters for some times, however, each calculation
<BR>
</FONT><FONT color=#444444>> was terminated in self-consistent calculation of different representation.
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> I don't know if the error is caused by my poor input parameter?
<BR>
</FONT><FONT color=#444444>> Thank you very much for your help.
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Best Wishes !
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Wang
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> --
<BR>
</FONT><FONT color=#444444>> -----------------------------------------------------------------
<BR>
</FONT><FONT color=#444444>> *Wang Di**
<BR>
</FONT><FONT color=#444444>> The Crystal Lab,*
<BR>
</FONT><FONT color=#444444>> *AnHui Institute of Optics and Fine Mechanics, ***
<BR>
</FONT><FONT color=#444444>> *Chinese Academy of Sciences,**
<BR>
</FONT><FONT color=#444444>> No350. , Shushanhu Road, Hefei, 230031, China**,
<BR>
</FONT><FONT color=#444444>> E-mail: <A href=mailto:WangDiean@gmail.com>WangDiean@gmail.com</A>** ,*
<BR>
</FONT><FONT color=#444444>> -----------------------------------------------------------------
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</FONT><FONT color=#444444>> ------------------------------
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</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Message: 2
<BR>
</FONT><FONT color=#444444>> Date: Tue, 22 Mar 2011 14:04:39 +0100
<BR>
</FONT><FONT color=#444444>> From: Paolo Giannozzi
<BR>
</FONT><FONT color=#444444>> Subject: Re: [Pw_forum] error in the Raman calculation
<BR>
</FONT><FONT color=#444444>> To: PWSCF Forum
<BR>
</FONT><FONT color=#444444>> Message-ID:
<BR>
</FONT><FONT color=#444444>> Content-Type: text/plain
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> On Tue, 2011-03-22 at 20:25 +0800, Wang Di wrote:
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> ecutwfc = 80 ,
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> ecutrho = 640 ,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> you shouldn't specify a value for ecutrho different from 80*4 = 320
<BR>
</FONT><FONT color=#444444>> unless you have ultrasoft pseudopotentials ..
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> Li 6.94100 03-LiLi.GGA.fhi.UPF
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> O 15.99940 08-O.GGA.fhi.UPF
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> B 10.81100 05-B.GGA.fhi.UPF
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> ...which you do not have, and in any case...
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> </FONT><FONT color=#444444>> lraman = .true.,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> ...are not impolemented for Raman calculations
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> P.
<BR>
</FONT><FONT color=#444444>> --
<BR>
</FONT><FONT color=#444444>> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
<BR>
<BR>
<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) DFT and phonon physics
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-326(office)
<BR>
Fax: 86-551-5591434
<BR>
Our group: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A>
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