<DIV><FONT face="Times New Roman" size="3">Dear pwscf users:</FONT></DIV>
<DIV><FONT face="Times New Roman" size="3"> I am now doing a large job of 'relax' calculation. The unit cell contains 20 atoms and vacuum. The job has been running for seven days. While the total energy is decreasing, the amount it decreases is approximately a constant. We calculated the Pt(111) surface with pwscf, we use a five-layer slab containing 20 Pt atoms, the atoms in the bottom three layers are fixed, and the others are allowed to relax. The input file and structure can be found in below. However, calculated results indicated, the atoms in the top two layers are not inward or outward relaxation, but upward or downward relaxation, Could you tell me whether the input file is correct or not? and the final structure is correct or not please?</FONT></DIV>
<DIV><FONT face="Times New Roman" size="3">Thanks a lot</FONT></DIV>
<DIV><FONT face="Times New Roman" size="3">Best wishes</FONT></DIV>
<DIV><FONT face="Times New Roman" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Times New Roman">
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"></SPAN>&CONTROL<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>calculation = 'relax' ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'from_scratch' ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>outdir = '/home/olh/tmp/' ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><FONT size="3"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang="PT-BR" style="FONT-FAMILY: 'Times New Roman'; mso-ansi-language: PT-BR">pseudo_dir = '/home/olh/pseudo/' ,<o:p></o:p></SPAN></FONT></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><FONT size="3"><SPAN lang="PT-BR" style="FONT-FAMILY: 'Times New Roman'; mso-ansi-language: PT-BR"><SPAN style="mso-spacerun: yes"> </SPAN></SPAN><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'">prefix = 'Pt111_20' ,<o:p></o:p></SPAN></FONT></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>tstress = .true. ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>tprnfor = .true. ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>&SYSTEM<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>ibrav = 4,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>A = 5.549 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>B = 5.549 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>C = 21.062 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>cosAB = -0.5 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>cosAC = 0 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>cosBC = 0 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>nat = 20,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>ntyp = 1,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc = 70 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>ecutrho = 0 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>occupations = 'smearing' ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>degauss = 0.02 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>smearing = 'gaussian' ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>&ELECTRONS<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>conv_thr = 1.0D-8 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta = 0.7D0 ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>diagonalization = 'david' ,<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>&IONS<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>/<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3">ATOMIC_SPECIES<o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>195.09000<SPAN style="mso-spacerun: yes"> </SPAN>Pt.pz-rrkjus.linux.UPF <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3">ATOMIC_POSITIONS angstrom <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-9.062000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>2.775000000<SPAN style="mso-spacerun: yes"> </SPAN>-9.062000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>2.403000000<SPAN style="mso-spacerun: yes"> </SPAN>-1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-9.062000000<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>2.403000000<SPAN style="mso-spacerun: yes"> </SPAN>1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-9.062000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-2.265000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>2.775000000<SPAN style="mso-spacerun: yes"> </SPAN>-2.265000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>2.403000000<SPAN style="mso-spacerun: yes"> </SPAN>-1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-2.265000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>2.403000000<SPAN style="mso-spacerun: yes"> </SPAN>1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-2.265000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>1.602000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-4.531000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>1.602000000<SPAN style="mso-spacerun: yes"> </SPAN>2.775000000<SPAN style="mso-spacerun: yes"> </SPAN>-4.531000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>4.005000000<SPAN style="mso-spacerun: yes"> </SPAN>-1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-4.531000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>4.005000000<SPAN style="mso-spacerun: yes"> </SPAN>1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-4.531000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>0.801000000<SPAN style="mso-spacerun: yes"> </SPAN>1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-6.796000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>0.801000000<SPAN style="mso-spacerun: yes"> </SPAN>4.162000000<SPAN style="mso-spacerun: yes"> </SPAN>-6.796000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>3.204000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>-6.796000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>3.204000000<SPAN style="mso-spacerun: yes"> </SPAN>2.775000000<SPAN style="mso-spacerun: yes"> </SPAN>-6.796000000<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0<SPAN style="mso-spacerun: yes"> </SPAN>0 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>0.801000000<SPAN style="mso-spacerun: yes"> </SPAN>1.387000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>0.801000000<SPAN style="mso-spacerun: yes"> </SPAN>4.162000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>3.204000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000 <SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>Pt<SPAN style="mso-spacerun: yes"> </SPAN>3.204000000<SPAN style="mso-spacerun: yes"> </SPAN>2.775000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>1 <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3">K_POINTS automatic <o:p></o:p></FONT></SPAN></P>
<P class="MsoPlainText" style="MARGIN: 0cm 0cm 0pt"><SPAN lang="EN-US" style="FONT-FAMILY: 'Times New Roman'"><FONT size="3"><SPAN style="mso-spacerun: yes"> </SPAN>3 3 1<SPAN style="mso-spacerun: yes"> </SPAN>1 1 1 <o:p></o:p></FONT></SPAN></P></FONT></DIV>
<DIV> </DIV>
<DIV><BR>--<BR>
<DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
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