<div dir="ltr">Hi,<div>the cif2qe.sh -i command gave to me:</div><div><br></div><div><div>! Generated by using cif2qe Version 1.0 - Date: Wed Dec 17 16:05:24 CET 2014</div><div>! _symmetry_space_group_name_H-M = </div><div>! _symmetry_Int_Tables_number = 15</div><div>! _symmetry_cell_setting = </div><div>! a=10.779 b=10.776 c=15.663 alpha=90 beta=99.993 gamma=90</div><div>! Found by cif2qe: lattice = monoclinic Space group = C2/c ibrav = 13</div><div>!</div><div>! Symmetry found:</div><div>! 1 x, -y, z+1/2 [x] [ -y] [ z+1/2]</div><div>! 2 -x, -y, -z [-x] [ -y] [ -z]</div><div>! 3 -x, y, -z+1/2 [-x] [ y] [ -z+1/2]</div><div>! 4 x, y, z [x] [ y] [ z]</div><div>! 5 x+1/2, -y+1/2, z+1/2 [x+1/2] [ -y+1/2] [ z+1/2]</div><div>! 6 -x+1/2, -y+1/2, -z [-x+1/2] [ -y+1/2] [ -z]</div><div>! 7 -x+1/2, y+1/2, -z+1/2 [-x+1/2] [ y+1/2] [ -z+1/2]</div><div>! 8 x+1/2, y+1/2, z [x+1/2] [ y+1/2] [ z]</div><div>&CONTROL</div><div> title = 'xx'</div><div> calculation = 'relax'</div><div> restart_mode = 'from_scratch'</div><div> outdir = './1'</div><div> pseudo_dir = '../PP/atompaw'</div><div> prefix = 'xx'</div><div> disk_io = 'none'</div><div> verbosity = 'default'</div><div> etot_conv_thr = 0.0001</div><div> forc_conv_thr = 0.001</div><div> nstep = 400</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> /</div><div> &SYSTEM</div><div> ibrav = 13</div><div> celldm(1) = 20.369357896686800</div><div> celldm(2) = 0.999721681046479, celldm(3) = 1.453103256331756</div><div> celldm(4) = 0.000000000000000</div><div> nat = 72</div><div> ntyp = 3</div><div> ecutwfc = 50</div><div> ecutrho = 400</div><div> london = .true.</div><div> london_s6 = 0.75</div><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-7</div><div> diago_thr_init = 1e-4</div><div> startingpot = 'atomic'</div><div> startingwfc = 'atomic'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.5</div><div> mixing_ndim = 8</div><div> diagonalization = 'david'</div><div> /</div><div>&IONS</div><div> ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> Tl1+ 0.0000000000 Tl1+.pbe-n-rrkjus_psl.0.1.UPF</div><div> Ga3+ 0.0000000000 Ga3+.pbe-n-rrkjus_psl.0.1.UPF</div><div> Se2- 0.0000000000 Se2-.pbe-n-rrkjus_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div>Tl1+ 0.464700000000000 0.689100000000000 0.614000000000000</div><div>Tl1+ 0.284400000000000 0.937700000000000 0.886400000000000</div><div>Ga3+ 0.100000000000000 0.809000000000000 0.662000000000000</div><div>Ga3+ 0.145000000000000 0.562000000000000 0.839000000000000</div><div>Se2- 0.000000000000000 0.946000000000000 0.750000000000000</div><div>Se2- 0.000000000000000 0.426000000000000 0.750000000000000</div><div>Se2- 0.207000000000000 0.938000000000000 0.571000000000000</div><div>Se2- 0.262000000000000 0.690000000000000 0.752000000000000</div><div>Se2- 0.048000000000000 0.688000000000000 0.938000000000000</div><div>Tl1+ 0.535300000000000 0.689100000000000 0.886000000000000</div><div>Tl1+ 0.715600000000000 0.937700000000000 0.613600000000000</div><div>Ga3+ 0.900000000000000 0.809000000000000 0.838000000000000</div><div>Ga3+ 0.855000000000000 0.562000000000000 0.661000000000000</div><div>Se2- -0.000000000000000 0.946000000000000 0.750000000000000</div><div>Se2- -0.000000000000000 0.426000000000000 0.750000000000000</div><div>Se2- 0.793000000000000 0.938000000000000 0.929000000000000</div><div>Se2- 0.738000000000000 0.690000000000000 0.748000000000000</div><div>Se2- 0.952000000000000 0.688000000000000 0.562000000000000</div><div>Tl1+ 0.535300000000000 0.310900000000000 0.386000000000000</div><div>Tl1+ 0.715600000000000 0.062300000000000 0.113600000000000</div><div>Ga3+ 0.900000000000000 0.191000000000000 0.338000000000000</div><div>Ga3+ 0.855000000000000 0.438000000000000 0.161000000000000</div><div>Se2- -0.000000000000000 0.054000000000000 0.250000000000000</div><div>Se2- -0.000000000000000 0.574000000000000 0.250000000000000</div><div>Se2- 0.793000000000000 0.062000000000000 0.429000000000000</div><div>Se2- 0.738000000000000 0.310000000000000 0.248000000000000</div><div>Se2- 0.952000000000000 0.312000000000000 0.062000000000000</div><div>Tl1+ 0.464700000000000 0.310900000000000 0.114000000000000</div><div>Tl1+ 0.284400000000000 0.062300000000000 0.386400000000000</div><div>Ga3+ 0.100000000000000 0.191000000000000 0.162000000000000</div><div>Ga3+ 0.145000000000000 0.438000000000000 0.339000000000000</div><div>Se2- 0.000000000000000 0.054000000000000 0.250000000000000</div><div>Se2- 0.000000000000000 0.574000000000000 0.250000000000000</div><div>Se2- 0.207000000000000 0.062000000000000 0.071000000000000</div><div>Se2- 0.262000000000000 0.310000000000000 0.252000000000000</div><div>Se2- 0.048000000000000 0.312000000000000 0.438000000000000</div><div>Tl1+ 0.964700000000000 0.189100000000000 0.614000000000000</div><div>Tl1+ 0.784400000000000 0.437700000000000 0.886400000000000</div><div>Ga3+ 0.600000000000000 0.309000000000000 0.662000000000000</div><div>Ga3+ 0.645000000000000 0.062000000000000 0.839000000000000</div><div>Se2- 0.500000000000000 0.446000000000000 0.750000000000000</div><div>Se2- 0.500000000000000 0.926000000000000 0.750000000000000</div><div>Se2- 0.707000000000000 0.438000000000000 0.571000000000000</div><div>Se2- 0.762000000000000 0.190000000000000 0.752000000000000</div><div>Se2- 0.548000000000000 0.188000000000000 0.938000000000000</div><div>Tl1+ 0.035300000000000 0.189100000000000 0.886000000000000</div><div>Tl1+ 0.215600000000000 0.437700000000000 0.613600000000000</div><div>Ga3+ 0.400000000000000 0.309000000000000 0.838000000000000</div><div>Ga3+ 0.355000000000000 0.062000000000000 0.661000000000000</div><div>Se2- 0.500000000000000 0.446000000000000 0.750000000000000</div><div>Se2- 0.500000000000000 0.926000000000000 0.750000000000000</div><div>Se2- 0.293000000000000 0.438000000000000 0.929000000000000</div><div>Se2- 0.238000000000000 0.190000000000000 0.748000000000000</div><div>Se2- 0.452000000000000 0.188000000000000 0.562000000000000</div><div>Tl1+ 0.035300000000000 0.810900000000000 0.386000000000000</div><div>Tl1+ 0.215600000000000 0.562300000000000 0.113600000000000</div><div>Ga3+ 0.400000000000000 0.691000000000000 0.338000000000000</div><div>Ga3+ 0.355000000000000 0.938000000000000 0.161000000000000</div><div>Se2- 0.500000000000000 0.554000000000000 0.250000000000000</div><div>Se2- 0.500000000000000 0.074000000000000 0.250000000000000</div><div>Se2- 0.293000000000000 0.562000000000000 0.429000000000000</div><div>Se2- 0.238000000000000 0.810000000000000 0.248000000000000</div><div>Se2- 0.452000000000000 0.812000000000000 0.062000000000000</div><div>Tl1+ 0.964700000000000 0.810900000000000 0.114000000000000</div><div>Tl1+ 0.784400000000000 0.562300000000000 0.386400000000000</div><div>Ga3+ 0.600000000000000 0.691000000000000 0.162000000000000</div><div>Ga3+ 0.645000000000000 0.938000000000000 0.339000000000000</div><div>Se2- 0.500000000000000 0.554000000000000 0.250000000000000</div><div>Se2- 0.500000000000000 0.074000000000000 0.250000000000000</div><div>Se2- 0.707000000000000 0.562000000000000 0.071000000000000</div><div>Se2- 0.762000000000000 0.810000000000000 0.252000000000000</div><div>Se2- 0.548000000000000 0.812000000000000 0.438000000000000</div><div><br></div><div>K_POINTS automatic</div><div>1 1 1 0 0 0</div><div><br></div><div><br></div></div><div>I'm wondering if with this input pwscf give to you the same symmetry...</div><div><br></div><div>HTH,</div><div>Carlo</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2014-12-17 14:08 GMT+01:00 Mutlu COLAKOGULLARI <span dir="ltr"><<a href="mailto:mutlucolakogullari@trakya.edu.tr" target="_blank">mutlucolakogullari@trakya.edu.tr</a>></span>:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><u></u><div>Dear All,<div><br></div><div>I am working on a monoclinic material which has space group 15. It has C2/c point group.</div><div><br></div><div>When I run the pwscf, it gives me the C2/m point group that corresponds to the space group 12.</div><div><br></div><div><div> point group C_2h (2/m) </div><div> there are 4 classes</div><div> the character table:</div><div><br></div><div> E C2 i s_h </div><div>A_g 1.00 1.00 1.00 1.00</div><div>B_g 1.00 -1.00 1.00 -1.00</div><div>A_u 1.00 1.00 -1.00 -1.00</div><div>B_u 1.00 -1.00 -1.00 1.00</div></div><div><br></div><div><br></div><div>The symmetry operations of these two monoclinic space groups have 8 symmetry operations. <b>pwscf symmetry calculations found just 4...what about the other 4?</b> </div><div><br></div><div>I have checked the space groups from "<a href="http://www.cryst.ehu.es/cryst/get_gen.html" target="_blank">http://www.cryst.ehu.es/cryst/get_gen.html</a>":</div><div><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">General Positions of the Group 12 (</span><i style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">C</i><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">2</span><i style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">/m</i><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">) [unique axis b]</span><br></div><big style="font-family:'Times New Roman'">1. x,y,z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">2. -x,y,-z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">3. -x,-y,-z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">4. x,-y,z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">5. x+1/2,y+1/2,z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">6. -x+1/2,y+1/2,-z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">7. -x+1/2,-y+1/2,-z</big><br style="font-family:'Times New Roman';font-size:medium"><div><span style="font-family:'Times New Roman'">8. x+1/2,-y+1/2,z</span> </div><div><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif"><br></span></div><div><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">General Positions of the Group 15 (</span><i style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">C</i><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">2</span><i style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">/c</i><span style="font-size:medium;font-family:arial,verdana,helvetica,sans-serif">) [unique axis b]</span></div><div><big style="font-family:'Times New Roman'">1. x,y,z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">2. -x,y,-z+1/2</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">3. -x,-y,-z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">4. x,-y,z+1/2</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">5. x+1/2,y+1/2,z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">6. -x+1/2,y+1/2,-z+1/2</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">7. -x+1/2,-y+1/2,-z</big><br style="font-family:'Times New Roman';font-size:medium"><big style="font-family:'Times New Roman'">8. x+1/2,-y+1/2,z+1/2</big><br></div><div> <br></div><div><br></div><div>Here is the lite-input:</div><div><div>&control</div><div> calculation = 'scf',</div><div> restart_mode = 'from_scratch',</div><div> pseudo_dir = '/home//tlg2/pseudos',</div><div> outdir = './outdir',</div><div> prefix = 'TlGaSe2',</div><div> verbosity = 'high'<br></div><div>/<br></div><div>&system</div><div>ibrav = -13<br></div><div>celldm(1)=20.166973593</div><div>celldm(2)=0.999721681046</div><div>celldm(3)=1.453103256</div><div>celldm(5)=-0.173527859407</div><div> nat = 32</div><div> ntyp = 3</div><div> ecutwfc = 65</div><div> ecutrho = 650</div><div>/</div><div>&electrons</div><div> diagonalization = 'david'</div><div> diago_david_ndim = 8</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> mixing_ndim = 8</div><div> conv_thr = 1.0d-8,</div><div>/</div></div><div><div>ATOMIC_SPECIES</div><div> Tl 204.3833 Tl.pbesol-dn-rrkjus_psl.1.0.0.UPF</div><div> Ga 69.7230 Ga.pbesol-dn-rrkjus_psl.1.0.0.UPF</div><div> Se 78.9600 Se.pbesol-dn-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div>Tl 0.153800000000000 0.775600000000000 0.114000000000000</div><div>Tl 0.224400000000000 0.846200000000000 0.386000000000000</div><div>Tl 0.846200000000000 0.224400000000000 0.886000000000000</div><div>Tl 0.775600000000000 0.153800000000000 0.614000000000000</div><div>Tl 0.222100000000000 0.346700000000000 0.386400000000000</div><div>Tl 0.653300000000000 0.777900000000000 0.113600000000000</div><div>Tl 0.777900000000000 0.653300000000000 0.613600000000000</div><div>Tl 0.346700000000000 0.222100000000000 0.886400000000000</div><div>Se 0.946000000000000 0.054000000000000 0.250000000000000</div><div>Se 0.054000000000000 0.946000000000000 0.750000000000000</div><div>Se 0.426000000000000 0.574000000000000 0.250000000000000</div><div>Se 0.574000000000000 0.426000000000000 0.750000000000000</div><div>Se 0.145000000000000 0.269000000000000 0.071000000000000</div><div>Se 0.731000000000000 0.855000000000000 0.429000000000000</div><div>Se 0.855000000000000 0.731000000000000 0.929000000000000</div><div>Se 0.269000000000000 0.145000000000000 0.571000000000000</div><div>Se 0.952000000000000 0.572000000000000 0.252000000000000</div><div>Se 0.428000000000000 0.048000000000000 0.248000000000000</div><div>Se 0.048000000000000 0.428000000000000 0.748000000000000</div><div>Se 0.572000000000000 0.952000000000000 0.752000000000000</div><div>Se 0.736000000000000 0.360000000000000 0.438000000000000</div><div>Se 0.640000000000000 0.264000000000000 0.062000000000000</div><div>Se 0.264000000000000 0.640000000000000 0.562000000000000</div><div>Se 0.360000000000000 0.736000000000000 0.938000000000000</div><div>Ga 0.909000000000000 0.291000000000000 0.162000000000000</div><div>Ga 0.709000000000000 0.091000000000000 0.338000000000000</div><div>Ga 0.091000000000000 0.709000000000000 0.838000000000000</div><div>Ga 0.291000000000000 0.909000000000000 0.662000000000000</div><div>Ga 0.707000000000000 0.583000000000000 0.339000000000000</div><div>Ga 0.417000000000000 0.293000000000000 0.161000000000000</div><div>Ga 0.293000000000000 0.417000000000000 0.661000000000000</div><div>Ga 0.583000000000000 0.707000000000000 0.839000000000000</div><div>K_POINTS automatic</div><div>2 2 1 1 1 1</div></div><div><br></div><div>The primitive cell has been created by cif2cell code using the cif file as following:</div><div><br></div><div><div>_journal_issue 12</div><div>_journal_name_full 'Chemistry of Materials'</div></div><div><div>_journal_page_first 3120</div><div>_journal_volume 23</div><div>_journal_year 2011</div><div>_chemical_formula_structural 'Tl Ga Se2'</div><div>_chemical_formula_sum 'Ga Se2 Tl'</div><div>_chemical_name_systematic 'Thallium Gallium Selenide'</div><div>_space_group_IT_number 15</div><div>_symmetry_Int_Tables_number 15</div><div>_symmetry_space_group_name_Hall '-C 2yc'</div><div>_symmetry_space_group_name_H-M 'C 1 2/c 1'</div><div>_audit_creation_date 2008/02/01</div><div>_cell_angle_alpha 90.</div><div>_cell_angle_beta 99.993(6)</div><div>_cell_angle_gamma 90.</div><div>_cell_formula_units_Z 16</div><div>_cell_length_a 10.779(2)</div><div>_cell_length_b 10.776(1)</div><div>_cell_length_c 15.663(5)</div><div>_cell_volume 1791.7(7)</div><div>_refine_ls_R_factor_all 0.0652</div><div>_[local]_cod_data_source_file cm200946y_si_002.cif</div><div>_[local]_cod_data_source_block 157752-ICSD</div><div>_[local]_cod_chemical_formula_sum_orig 'Ga1 Se2 Tl1'</div><div>_cod_original_cell_volume 1791.73</div><div>_cod_database_code 4000782</div><div>loop_</div><div>_symmetry_equiv_pos_site_id</div><div>_symmetry_equiv_pos_as_xyz</div><div>1 'x, -y, z+1/2'</div><div>2 '-x, -y, -z'</div><div>3 '-x, y, -z+1/2'</div><div>4 'x, y, z'</div><div>5 'x+1/2, -y+1/2, z+1/2'</div><div>6 '-x+1/2, -y+1/2, -z'</div><div>7 '-x+1/2, y+1/2, -z+1/2'</div><div>8 'x+1/2, y+1/2, z'</div><div>loop_</div><div>_atom_site_aniso_label</div><div>_atom_site_aniso_type_symbol</div><div>_atom_site_aniso_U_11</div><div>_atom_site_aniso_U_22</div><div>_atom_site_aniso_U_33</div><div>_atom_site_aniso_U_12</div><div>_atom_site_aniso_U_13</div><div>_atom_site_aniso_U_23</div><div>Tl1 Tl1+ 0.052(6) 0.063(5) 0.06(2) -0.022(3) 0.005(8) 0.000(5)</div><div>Tl2 Tl1+ 0.044(6) 0.044(6) 0.07(2) -0.022(3) 0.005(8) 0.002(5)</div><div>Ga1 Ga3+ 0.015(9) 0.001(6) 0.05(3) 0.009(6) 0.01(2) -0.019(9)</div><div>Ga2 Ga3+ 0.019(7) 0.037(9) 0.00(3) -0.008(9) -0.01(1) -0.01(1)</div><div>Se1 Se2- 0.03(1) 0.02(1) 0.06(5) 0. 0.02(2) 0.</div><div>Se2 Se2- 0.006(9) 0.001(7) 0.06(4) 0. -0.01(2) 0.</div><div>Se3 Se2- 0.04(1) 0.05(1) 0.01(4) 0.01(1) -0.01(2) -0.02(1)</div><div>Se4 Se2- 0.012(6) 0.021(7) 0.06(4) 0.01(1) -0.018(9) -0.018(5)</div><div>Se5 Se2- 0.05(1) 0.06(1) 0.00(4) -0.053(9) -0.01(2) -0.02(1)</div><div>loop_</div><div>_atom_site_label</div><div>_atom_site_type_symbol</div><div>_atom_site_symmetry_multiplicity</div><div>_atom_site_Wyckoff_symbol</div><div>_atom_site_fract_x</div><div>_atom_site_fract_y</div><div>_atom_site_fract_z</div><div>_atom_site_occupancy</div><div>_atom_site_attached_hydrogens</div><div>Tl1 Tl1+ 8 f 0.4647(6) 0.3109(5) 0.1140(9) 1. 0</div><div>Tl2 Tl1+ 8 f 0.2844(4) 0.0623(5) 0.3864(8) 1. 0</div><div>Ga1 Ga3+ 8 f 0.100(1) 0.191(2) 0.162(2) 1. 0</div><div>Ga2 Ga3+ 8 f 0.145(1) 0.438(1) 0.339(2) 1. 0</div><div>Se1 Se2- 4 e 0. 0.054(2) 0.250 1. 0</div><div>Se2 Se2- 4 e 0. 0.574(1) 0.250 1. 0</div><div>Se3 Se2- 8 f 0.207(1) 0.062(1) 0.071(2) 1. 0</div><div>Se4 Se2- 8 f 0.262(1) 0.310(1) 0.252(2) 1. 0</div><div>Se5 Se2- 8 f 0.048(2) 0.312(1) 0.438(3) 1. 0</div><div>loop_</div><div>_atom_type_symbol</div><div>_atom_type_oxidation_number</div><div>Ga3+ 3</div><div>Se2- -2</div><div>Tl1+ 1</div><div>loop_</div><div>_citation_id</div><div>_citation_year</div><div>_citation_page_first</div><div>_citation_page_last</div><div>primary 2007 663 666</div></div><div><br></div><div><b>Are there something wrong in my input file or primitive cell?</b></div><div><br></div><div>With my best wishes,</div><div><br></div><div> Mutlu.<br><div><div style="font-family:Tahoma;font-size:16px">------------------------------------------</div><div style="font-family:Tahoma;font-size:16px">Dr. Mutlu COLAKOGULLARI</div><div style="font-family:Tahoma;font-size:16px">Trakya Universitesi </div><div style="font-family:Tahoma;font-size:16px">Fen Fakultesi</div><div style="font-family:Tahoma;font-size:16px">Fizik Bolumu</div><div style="font-family:Tahoma;font-size:16px">22030 Merkez-EDİRNE</div></div></div></div>
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Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
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