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<div class="Section1">
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">Hi there,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">Thanks for your reply, I&#8217;ve included my input and output.<o:p></o:p></span></font></p>
<p class="MsoNormal"><b><font size="2" color="navy" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:navy;font-weight:bold"><o:p>&nbsp;</o:p></span></font></b></p>
<p class="MsoNormal"><b><font size="2" color="navy" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:navy;font-weight:bold">INPUT FILE looks like this:<o:p></o:p></span></font></b></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="IT" style="font-size:10.0pt;font-family:Arial;color:navy">&amp;CONTROL<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="IT" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; title = '2VB_ecl-sta_NEB',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="IT" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; prefix = '2VB_ecl-sta_NEB',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="IT" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; calculation = 'neb',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="IT" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; restart_mode = 'from_scratch',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; forc_conv_thr = 0.007,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; etot_conv_thr = 0.0004,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; tprnfor = .true.,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nstep = 1000,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;/<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&amp;SYSTEM<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nosym = .true.,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ibrav = 0,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; celldm(1) = 1<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nat = 25,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ntyp = 4,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;ecutwfc = 50,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ecutrho = 600,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; occupations = 'smearing',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; degauss = 0.00735,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; smearing = 'methfessel-paxton',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; nspin = 2,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; starting_magnetization = 0.5,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;/<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&amp;ELECTRONS<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; conv_thr = 0.000001,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; electron_maxstep = 250,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; startingpot = 'atomic'<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; startingwfc = 'atomic'<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; mixing_mode ='local-TF',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; mixing_beta = 0.3,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; mixing_ndim = 8,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; diagonalization = 'david',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; diago_david_ndim = 8,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;/<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&amp;IONS<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ion_dynamics = 'bfgs',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; path_thr = 0.05D0,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; num_of_images = 3,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; CI_scheme = 'auto',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; first_last_opt = .FALSE.,<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; opt_scheme = 'quick-min',<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;/<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">ATOMIC_SPECIES<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;V&nbsp; 50.940 V.pbe-n-van.UPF<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;N&nbsp; 14.010 N.pbe-van_ak.UPF<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;H&nbsp;&nbsp; 1.008 H.pbe-van_ak.UPF<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;B&nbsp; 10.810 B.pbe-n-van_ak.UPF<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">ATOMIC_POSITIONS (angstrom)<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">first_image<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">V&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.825867&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.302892&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.613177<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.517559&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.151978&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.618972<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.650980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.302130&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.639378<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.640393&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;1.280360&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.681705<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.528057&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.174206&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.657982<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.814850&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.324864&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.652189<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.864377&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.132769&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.655665<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.617434&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.226766&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.630213<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.439116&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.219037&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.620181<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.283285&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.635363&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.450732<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.627465&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.338822&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.666773<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.136941&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.291553&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.652012<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.853590&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.111039&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.690857<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.627921&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.248899&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.670122<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.126337&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.269734&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.697005<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.637927&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.316932&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.701964<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.290642&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.650174&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.417053<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.428171&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.240944&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.660091<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.568944&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.055825&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.631763<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.713167&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.475191&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.583787<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.896512&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.266670&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.637860<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.557996&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.033737&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.671921<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.907138&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.244425&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.678017<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.724177&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.497770&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.615617<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">last_image<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">V&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.000000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.788484&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.130175&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.132116<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.667261&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.008607&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.137975<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.714116&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.276193&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.145638<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;2.714116&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.276193&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.145638<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.667261&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.008607&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.137975<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.788484&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.130175&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.132116<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -4.539330&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.128263&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.139650<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.426089&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.025180&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.137502<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -3.364421&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.060119&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.127031<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.881711&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.136841&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.125957<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.748820&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.163203&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.150121<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -3.231530&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.239924&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.151195<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4.539330&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.128263&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.139650<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.426089&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.025180&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.137502<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.231530&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.239924&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.151195<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.748820&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.163203&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.150121<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.881711&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.136841&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.125957<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.364421&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.060119&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.127031<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -3.445980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.094476&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.139177<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.399125&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.173109&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.131514<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.324757&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.233258&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.145037<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3.445980&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.094476&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.139177<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.324757&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.233258&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.145037<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">B&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.399125&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.173109&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.131514<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">K_POINTS ( gamma )<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">CELL_PARAMETERS { cubic }<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp; 50.00000&nbsp; 0.00000&nbsp; 0.00000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp; 0.00000 50.00000&nbsp; 0.00000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp; 0.00000&nbsp; 0.00000 50.00000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;<o:p></o:p></span></font></p>
<p class="MsoNormal"><b><font size="2" color="navy" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:navy;font-weight:bold">OUTPUT FILE looks like this: &nbsp;&nbsp;&nbsp;<o:p></o:p></span></font></b></p>
<p class="MsoNormal"><b><font size="2" color="navy" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:navy;font-weight:bold"><o:p>&nbsp;</o:p></span></font></b></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp; Program PWSCF&nbsp;&nbsp;&nbsp;&nbsp; v.4.1.1&nbsp; starts ...<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Today is 30Nov2009 at 14:46: 1<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Parallel version (MPI)<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Number of processors in use:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 4<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; R &amp; G space division:&nbsp; proc/pool =&nbsp;&nbsp;&nbsp; 4<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Current dimensions of program pwscf are:<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Max number of different atomic species (ntypx) = 10<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Max number of k-points (npk) =&nbsp; 40000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Max angular momentum in pseudopotentials (lmaxx) =&nbsp; 3<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; Waiting for input...<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; gamma-point specific algorithms are used<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; initial path length&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; = 30.1576 bohr<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; initial inter-image distance&nbsp; = 15.0788 bohr<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; calculation&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; neb<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; restart_mode&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; from_scratch<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; opt_scheme&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; quick-min<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; num_of_images&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 3<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; nstep&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 1000<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; CI_scheme&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; auto<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; first_last_opt&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; F<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp; &nbsp;coarse-grained phase-space&nbsp;&nbsp;&nbsp; =&nbsp; F<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; use_freezing&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; F<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; ds&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 1.0000 a.u.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;
</span></font><font size="2" color="navy" face="Arial"><span lang="NO-BOK" style="font-size:10.0pt;font-family:
Arial;color:navy">k_max&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 0.1000 a.u.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="NO-BOK" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; k_min&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 0.1000 a.u.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="NO-BOK" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;
</span></font><font size="2" color="navy" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:navy">suggested k_max&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;=&nbsp; 0.6169 a.u.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;
</span></font><font size="2" color="navy" face="Arial"><span lang="NO-BOK" style="font-size:10.0pt;font-family:
Arial;color:navy">suggested k_min&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 0.6169 a.u.<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span lang="NO-BOK" style="font-size:10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;
</span></font><font size="2" color="navy" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:navy">path_thr&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; =&nbsp; 0.0500 eV / A<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; ------------------------------ iteration&nbsp;&nbsp; 1 ------------------------------<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; tcpu =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.5&nbsp;&nbsp;&nbsp; self-consistency for image&nbsp;&nbsp; 1<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; invmat&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; singular matrix<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy">&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<o:p></o:p></span></font></p>
<p class="MsoNormal"><font size="2" color="navy" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:navy"><o:p>&nbsp;</o:p></span></font></p>
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<div class="MsoNormal" align="center" style="text-align:center"><font size="3" face="Times New Roman"><span style="font-size:12.0pt">
<hr size="2" width="100%" align="center" tabindex="-1">
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<p class="MsoNormal"><b><font size="2" face="Tahoma"><span style="font-size:10.0pt;
font-family:Tahoma;font-weight:bold">From:</span></font></b><font size="2" face="Tahoma"><span style="font-size:10.0pt;font-family:Tahoma"> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org]
<b><span style="font-weight:bold">On Behalf Of </span></b>Stefano Baroni<br>
<b><span style="font-weight:bold">Sent:</span></b> Monday, November 30, 2009 3:15 PM<br>
<b><span style="font-weight:bold">To:</span></b> PWSCF Forum<br>
<b><span style="font-weight:bold">Subject:</span></b> Re: [Pw_forum] from invmat : error #1 singular matrix</span></font><o:p></o:p></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt"><o:p>&nbsp;</o:p></span></font></p>
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt">Difficult to say, without any knowledge of you input data, etc. Can you locate the region of the code where the error occur?<o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt">Among the many things that may give such an error (others may know much more than me) is two parallel primitive vectors for the Bravais lattice ...<o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt">SB<o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt"><o:p>&nbsp;</o:p></span></font></p>
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<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt">On Nov 30, 2009, at 7:26 AM, Lim Chiang Huay, Freda wrote:<o:p></o:p></span></font></p>
</div>
<p class="MsoNormal"><font size="3" face="Times New Roman"><span style="font-size:
12.0pt"><br>
<br>
<o:p></o:p></span></font></p>
<span style="orphans: 2;text-align:auto;widows: 2;-webkit-border-horizontal-spacing: 0px;
-webkit-border-vertical-spacing: 0px;-webkit-text-decorations-in-effect: none;
-webkit-text-size-adjust: auto;-webkit-text-stroke-width: 0px;word-spacing:
0px"><u1:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="State"><u1:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="country-region"><u1:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="place"><u1:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="Street"><u1:smarttagtype namespaceuri="urn:schemas-microsoft-com:office:smarttags" name="address">
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<div>
<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Dear all,<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<div>
<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">I am trying to run<span class="apple-converted-space">&nbsp;<st1:state u2:st="on"><st1:place u2:st="on"></span><st1:State w:st="on"><st1:place w:st="on">NEB</st1:place></st1:state></st1:place></st1:State><span class="apple-converted-space">&nbsp;</span>to
 find out the activation energy required to transform one configuration (sandwiched) of a sandwich-molecular wire to another configuration (zigged-zagged).<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<div>
<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">And I get this error msg:<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<div>
<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<div>
<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">&nbsp;&nbsp;&nbsp;&nbsp; task #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 3<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">&nbsp;&nbsp;&nbsp;&nbsp; from&nbsp; invmat&nbsp; : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<div>
<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; singular matrix<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">I can&#8217;t find any clue as to what&#8217;s wrong with my job from previous forum postings.<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Can anyone help?<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Thanks,<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Rgds<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black"><u1:p>&nbsp;</u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Freda Lim<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Institute of High Performance Computing<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<div><st1:street u2:st="on"><st1:address u2:st="on">
<p class="MsoNormal"><st1:Street w:st="on"><st1:address w:st="on"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
  color:black">1 Fusionopolis Way, #16-16</span></font></st1:address></st1:Street><span class="apple-converted-space"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:black"></st1:address></st1:street>&nbsp;</span></font></span><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:black">Connexis<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
</div>
<div><st1:place u2:st="on"><st1:country-region u2:st="on">
<p class="MsoNormal"><st1:country-region w:st="on"><st1:place w:st="on"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
  color:black">Singapore</span></font></st1:place></st1:country-region><span class="apple-converted-space"><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;color:black"></st1:country-region></st1:place>&nbsp;</span></font></span><font size="2" color="black" face="Arial"><span style="font-size:10.0pt;font-family:Arial;
color:black">138632<u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
10.0pt;font-family:Arial;color:black">Email:<span class="apple-converted-space">&nbsp;</span><a href="mailto:limch@ihpc.a-star.edu.sg">limch@ihpc.a-star.edu.sg</a><u1:p></u1:p></span></font><font color="black"><span style="color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><font size="2" color="black" face="Arial"><span style="font-size:
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<p class="MsoNormal"><span class="apple-style-span"><font size="1" color="black" face="Helvetica"><span style="font-size:9.0pt;font-family:Helvetica;color:black">Stefano Baroni -
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National</st1:PlaceName> <st1:PlaceName w:st="on">Simulation</st1:PlaceName> <st1:PlaceType w:st="on">
Center</st1:PlaceType> - <st1:City w:st="on"><st1:place w:st="on">Trieste</st1:place></st1:City></span></font></span><font size="2" color="black" face="Helvetica"><span style="font-size:10.5pt;font-family:Helvetica;
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<p class="MsoNormal"><span class="apple-style-span"><font size="1" color="black" face="Helvetica"><span style="font-size:9.0pt;font-family:Helvetica;color:black">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></span><font size="2" color="black" face="Helvetica"><span style="font-size:10.5pt;font-family:Helvetica;color:black"><o:p></o:p></span></font></p>
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<p class="MsoNormal"><span class="apple-style-span"><font size="1" color="black" face="Helvetica"><span style="font-size:9.0pt;font-family:Helvetica;color:black">Why? See:&nbsp;&nbsp;</span></font></span><span class="apple-style-span"><font size="1" color="#0023e9" face="Helvetica"><span style="font-size:9.0pt;font-family:Helvetica;
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