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Dear all,<br><br>Paulatto gave me the new file for BFGS calculation. I have recompiled my QE and finished the same calculation<br>for Anatase cell parameters. The results is my calculation can be finished without stop at errors. But the parameters<br>is still smaller than literature both majority DFT calculation and experimental data. The parameters are, a=3.7559 <br>b=3.75561 c=9.3978, respectively.<br>My input file as follows, <br><br>&CONTROL<br> title = 'Anatase lattice' ,<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/vega/espresso-4.0/tmp/' ,<br> wfcdir = '/tmp/' ,<br> pseudo_dir = '/home/vega/espresso-4.0/pseudo/' ,<br> prefix = 'Anatase lattice default' ,<br> disk_io = 'none' ,<br> etot_conv_thr = 0.000000735 ,<br> forc_conv_thr = 0.0011668141375 ,<br> nstep = 1000 ,<br> /<br> &SYSTEM<br> ibrav = 6,<br> celldm(1) = 7.1469,<br> celldm(3) = 2.5124,<br> nat = 12,<br> ntyp = 2,<br> ecutwfc = 25 ,<br> ecutrho = 200 ,<br> /<br> &ELECTRONS<br> conv_thr = 7.3D-8 ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br> Ti 47.86700 Ti.pw91-sp-van_ak.UPF <br> O 15.99940 O.pw91-van_ak.UPF <br>ATOMIC_POSITIONS angstrom <br> Ti 0.000000000 0.000000000 0.000000000 <br> Ti 1.888000000 1.888000000 4.743000000 <br> Ti 0.000000000 1.888000000 2.372000000 <br> Ti 1.888000000 0.000000000 7.115000000 <br> O 0.000000000 0.000000000 1.973000000 <br> O 1.888000000 1.888000000 6.716000000 <br> O 0.000000000 1.888000000 4.345000000 <br> O 1.888000000 0.000000000 9.088000000 <br> O 1.888000000 0.000000000 5.141000000 <br> O 0.000000000 1.888000000 0.398000000 <br> O 1.888000000 1.888000000 2.770000000 <br> O 0.000000000 0.000000000 7.513000000 <br>K_POINTS automatic <br> 4 4 2 1 1 1 <br><br>I think there must be something wrong with my input file. Could you please do me a <br>favor tell me what's wrong and why the cell parameters so small I'm thinking about it <br>day and night.<br><br>By the way, I note that CASTEP has find 32 symmetry operations of my cell. My cell is <br>a standard anatase crystall. But Q-E only can find 4 at most since I adjust parameters of <br>~/espresso-4.0/PW/eqvect.f90. Do this matter effect my results significantly?<br><br>I'm look forwar for your advice.<br><br><font size="4"><span style="font-family: Lucida Handwriting,Cursive;">Vega Lew</span></font><br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br><br><a href="http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline" target="_blank"></a>
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