[Pw_forum] error in the Raman calculation

[Wang Di]

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


-- 
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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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