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<body class='hmmessage'>Dear all,<BR>
<BR>There is someting wrong with last mail, so I send it again.<BR>
<BR>Now I have tested Anatase lattice parameters using new BFGS file of PWscf. The new BFGS files<BR>seem to be perfect. The data in following table is calculated by PWscf except for the first two lines.<BR>The first line is the experimental data at 15K of J. Am. Chem. SOC. 1987, 109, 3639-3646.<BR>The second line is the average value calculated by CASTEP. But the value is not stable, it's<BR>would be changed a bit of different run.<BR>From the third line to the bottom is the data calculated by PWscf. The value is quite stable.<BR>The value remain the same when calculate by same number of CPUs and pools. There would <BR>be only a little different for different number of CPUs and pools, less than 0.01% in energy.<BR> <BR>
K-point mesh Pseudopotentials Cutoff / Ry Anatase lattice parameters time <BR>
a=b c Energy / Ry CPU Wall <BR>
experiment* x 3.78216 9.50465 x x x <BR>
CASTEP 400 eV 3.7987 9.6934 -730.11745 <BR>
gamma (1X1X1) 30,240 3.39021 11.77804 -725.08174 4m18.70s 18m 9.12s <BR>
2X2X1 30£¬240 3.8683 9.0275 -725.48834 8m 4.25s 32m33.56s <BR>
4X4X2 25,200 3.7500 9.3829 -725.41398 9m58.82s 17m46.87s<BR>
30,240 3.7899 9.6203 -725.49520 3m41.55s 7m50.32s <BR>
40,320 3.7850 9.5716 -725.54336 8m54.73s 34m 1.43s <BR>
50,400 3.7926 9.6366 -725.59434 10m14.46s 41m 3.22s <BR>
7X7X3 30,240 3.7919 9.6058 -725.49443 31m59.60s 46m37.77s <BR>
10X10X4 30,240 3.7916 9.6067 -725.49451 31m32.94s 44m 4.11s <BR><BR>
The 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 = 0.0005 ,<BR> forc_conv_thr = 0.0011668141375 ,<BR> nstep = 1000 ,<BR> /<BR> &SYSTEM<BR> ibrav = 6,<BR> celldm(1) = 7.1356,<BR> celldm(3) = 2.5122,<BR> nat = 12,<BR> ntyp = 2,<BR> ecutwfc = 30 ,<BR> ecutrho = 240 ,<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 crystal<BR> Ti 0.000000000 0.000000000 0.000000000<BR> Ti 0.500000000 0.500000000 0.500000000<BR> Ti 0.000000000 0.500000000 0.250000000<BR> Ti 0.500000000 0.000000000 0.750000000<BR> O 0.000000000 0.500000000 0.042000000<BR> O 0.000000000 0.000000000 0.208000000<BR> O 0.500000000 0.500000000 0.292000000<BR> O 0.000000000 0.500000000 0.458000000<BR> O 0.500000000 0.000000000 0.542000000<BR> O 0.500000000 0.500000000 0.708000000<BR> O 0.000000000 0.000000000 0.792000000<BR> O 0.500000000 1.000000000 0.958000000<BR>K_POINTS automatic<BR>2 2 1 1 1 1<BR> <BR>But it is especially strange that the total energy was -730.11745 Ry, rather different than the PWscf's results. <BR>Also PWscf's results seems to be a litter lager than experimental data. Is it because the pseudopotential Ti.pw91-sp-van_ak.UPF underbinding for TiO2?<BR> <BR> <BR>Vega Lew<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><FONT face="" 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><br /><hr />Explore the seven wonders of the world <a href='http://search.msn.com/results.aspx?q=7+wonders+world&mkt=en-US&form=QBRE' target='_new'>Learn more!</a></body>
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