Dear Huang:<br>Thanks for your advices, the input file for energy calculation was shown as:<br><br> &CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch' ,<br>
                  wf_collect = .true. ,<br>                      outdir = '/lustre/AIOFM/gxgu/workLBO/11/temp/' ,<br>                      wfcdir = '/lustre/AIOFM/gxgu/workLBO/11/wftemp/' ,<br>                  pseudo_dir = '/home/AIOFM/gxgu/work/uspp/' ,<br>
                      prefix = 'LBO' ,<br>               etot_conv_thr = 1.0D-7 ,<br>               forc_conv_thr = 5.0D-2 ,<br>                     tstress = .true. ,<br>                     tprnfor = .true. ,<br>
 /<br> &SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 15.9630,<br>                         nat = 36,<br>                        ntyp = 3,<br>                     ecutwfc = 80 ,<br>                     ecutrho = 640 ,<br>
                       nosym = .false. ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1.0D-9 ,<br> /<br>CELL_PARAMETERS alat<br>   0.968417930   0.000008220   0.000000000<br>  -0.000005879   0.856162463   0.000000000<br>
   0.000000000   0.000000000   0.613950243<br>ATOMIC_SPECIES<br>   Li    6.94100  03-LiLi.GGA.fhi.UPF <br>    O   15.99940  08-O.GGA.fhi.UPF <br>    B   10.81100  05-B.GGA.fhi.UPF <br>ATOMIC_POSITIONS crystal <br>Li       0.082821278   0.067806279   0.948582148<br>
B        0.008644463   0.666273464   0.809922417<br>B        0.197294156   0.441784814   0.008058571<br>B        0.155739762   0.749209155   0.189233598<br>O        0.084188233   0.501390357   0.808062459<br>O        0.119101858   0.290584988   0.153101264<br>
O        0.058556173   0.801638318   0.983200264<br>O        0.257341210   0.090263679   0.689863953<br>O        0.845428098   0.125089922   0.885073710<br>Li       0.917178722   0.932193721   0.448582148<br>Li       0.417178778   0.567806424   0.448582105<br>
Li       0.582821222   0.432193576   0.948582105<br>B        0.991355537   0.333726536   0.309922417<br>B        0.491356393   0.166273487   0.309923250<br>B        0.508643607   0.833726513   0.809923250<br>B        0.802705844   0.558215186   0.508058571<br>
B        0.302705547   0.941784902   0.508059313<br>B        0.697294453   0.058215098   0.008059313<br>B        0.844260238   0.250790845   0.689233598<br>B        0.344259353   0.249207532   0.689232645<br>B        0.655740647   0.750792468   0.189232645<br>
O        0.915811767   0.498609643   0.308062459<br>O        0.415811668   0.001389936   0.308062790<br>O        0.584188332   0.998610064   0.808062790<br>O        0.880898142   0.709415012   0.653101264<br>O        0.380897985   0.790585065   0.653102289<br>
O        0.619102015   0.209414935   0.153102289<br>O        0.941443827   0.198361682   0.483200264<br>O        0.441444659   0.301638282   0.483200151<br>O        0.558555341   0.698361718   0.983200151<br>O        0.742658790   0.909736321   0.189863953<br>
O        0.242658711   0.590262750   0.189863988<br>O        0.757341289   0.409737250   0.689863988<br>O        0.154571902   0.874910078   0.385073710<br>O        0.654572278   0.625088537   0.385075084<br>O        0.345427722   0.374911463   0.885075084<br>
K_POINTS automatic <br>  4 4 4   0 0 0 <br><br>the input file for the phonon calculation was:<br><br>phonon calculation for LBO         <br>&INPUTPH<br>                      outdir = '/lustre/AIOFM/gxgu/workLBO/11/temp/'  ,<br>
                      prefix = 'LBO' ,<br>                      fildyn = 'LBO_IR.dynG' ,<br>                     fildrho = 'LBO_IR.drho' ,<br>                       trans = .true.,<br>                       epsil = .true.,<br>
                      lraman = .true.,<br>                    amass(1) = 6.9410,<br>                    amass(2) = 15.99940,<br>                    amass(3) = 10.81100,<br>                      tr2_ph = 1.0d-12 ,<br> /<br>
0.0 0.0 0.0 <br><br>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.    <br>
I don't know if the error is caused by my poor input parameter? <br>Thank you very much for your help. <br><br>Best Wishes !<br><br>Wang<br><br clear="all"><br>-- <br>-----------------------------------------------------------------<br>
<i style="font-family: comic sans ms,sans-serif;">Wang Di</i><i style="font-family: comic sans ms,sans-serif;"><br>The Crystal Lab,</i><br><i style="font-family: comic sans ms,sans-serif;"><span style="font-size: 10pt;" lang="EN-US">AnHui Institute of Optics and Fine Mechanics, </span></i><i style="font-family: comic sans ms,sans-serif;"></i><br>
<i style="font-family: comic sans ms,sans-serif;"><span style="font-size: 10pt;" lang="EN-US">Chinese Academy of Sciences,</span></i><i style="font-family: comic sans ms,sans-serif;"><span style="font-size: 10pt;" lang="EN-US"><br>
No350. , Shushanhu Road, Hefei,
230031, China</span><span style="font-size: 10pt;" lang="EN-US"></span></i><i style="font-family: comic sans ms,sans-serif;"><span style="font-size: 10pt;" lang="EN-US">,<br>E-mail: WangDiean@<a href="http://gmail.com" target="_blank">gmail.com</a></span></i><i style="font-family: comic sans ms,sans-serif;">

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