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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