<div dir="ltr">Very probably cif2qe.sh is not working properly.<div>It generates all the atoms by applying the symmetry found and later try to remove the equivalent atoms.</div><div>Probably some atoms are not properly removed.</div><div>The software is give "as it is".....</div><div><br></div><div>Carlo</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2014-12-17 16:11 GMT+01:00 Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span>:<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On Wed, 2014-12-17 at 15:07 +0100, Carlo Nervi wrote:<br>
> Hi,<br>
> the cif2qe.sh -i command gave to me:<br>
<br>
</span>there is something I don't understand here. The cif file contains<br>
a line "_cell_formula_units_Z 16" which means I think that there<br>
are 16*(GaSe2Tl) = 64 atoms in the unit cell. This is consistent<br>
with the listing of atoms and multiplicities:<br>
<span class=""><br>
> Tl1 Tl1+ 8 f 0.4647(6) 0.3109(5) 0.1140(9) 1. 0<br>
> Tl2 Tl1+ 8 f 0.2844(4) 0.0623(5) 0.3864(8) 1. 0<br>
> Ga1 Ga3+ 8 f 0.100(1) 0.191(2) 0.162(2) 1. 0<br>
> Ga2 Ga3+ 8 f 0.145(1) 0.438(1) 0.339(2) 1. 0<br>
> Se1 Se2- 4 e 0. 0.054(2) 0.250 1. 0<br>
> Se2 Se2- 4 e 0. 0.574(1) 0.250 1. 0<br>
> Se3 Se2- 8 f 0.207(1) 0.062(1) 0.071(2) 1. 0<br>
> Se4 Se2- 8 f 0.262(1) 0.310(1) 0.252(2) 1. 0<br>
> Se5 Se2- 8 f 0.048(2) 0.312(1) 0.438(3) 1. 0<br>
<br>
</span>The converted data contains instead 72 atoms, that is,<br>
18 formula units<br>
<br>
Paolo<br>
<div><div class="h5"><br>
><br>
> ! Generated by using cif2qe Version 1.0 - Date: Wed Dec 17 16:05:24<br>
> CET 2014<br>
> ! _symmetry_space_group_name_H-M =<br>
> ! _symmetry_Int_Tables_number = 15<br>
> ! _symmetry_cell_setting =<br>
> ! a=10.779 b=10.776 c=15.663 alpha=90 beta=99.993 gamma=90<br>
> ! Found by cif2qe: lattice = monoclinic Space group = C2/c ibrav<br>
> = 13<br>
> !<br>
> ! Symmetry found:<br>
> ! 1 x, -y, z+1/2 [x] [ -y] [ z+1/2]<br>
> ! 2 -x, -y, -z [-x] [ -y] [ -z]<br>
> ! 3 -x, y, -z+1/2 [-x] [ y] [ -z+1/2]<br>
> ! 4 x, y, z [x] [ y] [ z]<br>
> ! 5 x+1/2, -y+1/2, z+1/2 [x+1/2] [ -y+1/2] [ z+1/2]<br>
> ! 6 -x+1/2, -y+1/2, -z [-x+1/2] [ -y+1/2] [ -z]<br>
> ! 7 -x+1/2, y+1/2, -z+1/2 [-x+1/2] [ y+1/2] [ -z+1/2]<br>
> ! 8 x+1/2, y+1/2, z [x+1/2] [ y+1/2] [ z]<br>
> &CONTROL<br>
> title = 'xx'<br>
> calculation = 'relax'<br>
> restart_mode = 'from_scratch'<br>
> outdir = './1'<br>
> pseudo_dir = '../PP/atompaw'<br>
> prefix = 'xx'<br>
> disk_io = 'none'<br>
> verbosity = 'default'<br>
> etot_conv_thr = 0.0001<br>
> forc_conv_thr = 0.001<br>
> nstep = 400<br>
> tstress = .true.<br>
> tprnfor = .true.<br>
> /<br>
> &SYSTEM<br>
> ibrav = 13<br>
> celldm(1) = 20.369357896686800<br>
> celldm(2) = 0.999721681046479, celldm(3) =<br>
> 1.453103256331756<br>
> celldm(4) = 0.000000000000000<br>
> nat = 72<br>
> ntyp = 3<br>
> ecutwfc = 50<br>
> ecutrho = 400<br>
> london = .true.<br>
> london_s6 = 0.75<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep = 200<br>
> conv_thr = 1.0D-7<br>
> diago_thr_init = 1e-4<br>
> startingpot = 'atomic'<br>
> startingwfc = 'atomic'<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.5<br>
> mixing_ndim = 8<br>
> diagonalization = 'david'<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs'<br>
> /<br>
><br>
><br>
> ATOMIC_SPECIES<br>
> Tl1+ 0.0000000000 Tl1+.pbe-n-rrkjus_psl.0.1.UPF<br>
> Ga3+ 0.0000000000 Ga3+.pbe-n-rrkjus_psl.0.1.UPF<br>
> Se2- 0.0000000000 Se2-.pbe-n-rrkjus_psl.0.1.UPF<br>
><br>
><br>
> ATOMIC_POSITIONS crystal<br>
> Tl1+ 0.464700000000000 0.689100000000000 0.614000000000000<br>
> Tl1+ 0.284400000000000 0.937700000000000 0.886400000000000<br>
> Ga3+ 0.100000000000000 0.809000000000000 0.662000000000000<br>
> Ga3+ 0.145000000000000 0.562000000000000 0.839000000000000<br>
> Se2- 0.000000000000000 0.946000000000000 0.750000000000000<br>
> Se2- 0.000000000000000 0.426000000000000 0.750000000000000<br>
> Se2- 0.207000000000000 0.938000000000000 0.571000000000000<br>
> Se2- 0.262000000000000 0.690000000000000 0.752000000000000<br>
> Se2- 0.048000000000000 0.688000000000000 0.938000000000000<br>
> Tl1+ 0.535300000000000 0.689100000000000 0.886000000000000<br>
> Tl1+ 0.715600000000000 0.937700000000000 0.613600000000000<br>
> Ga3+ 0.900000000000000 0.809000000000000 0.838000000000000<br>
> Ga3+ 0.855000000000000 0.562000000000000 0.661000000000000<br>
> Se2- -0.000000000000000 0.946000000000000 0.750000000000000<br>
> Se2- -0.000000000000000 0.426000000000000 0.750000000000000<br>
> Se2- 0.793000000000000 0.938000000000000 0.929000000000000<br>
> Se2- 0.738000000000000 0.690000000000000 0.748000000000000<br>
> Se2- 0.952000000000000 0.688000000000000 0.562000000000000<br>
> Tl1+ 0.535300000000000 0.310900000000000 0.386000000000000<br>
> Tl1+ 0.715600000000000 0.062300000000000 0.113600000000000<br>
> Ga3+ 0.900000000000000 0.191000000000000 0.338000000000000<br>
> Ga3+ 0.855000000000000 0.438000000000000 0.161000000000000<br>
> Se2- -0.000000000000000 0.054000000000000 0.250000000000000<br>
> Se2- -0.000000000000000 0.574000000000000 0.250000000000000<br>
> Se2- 0.793000000000000 0.062000000000000 0.429000000000000<br>
> Se2- 0.738000000000000 0.310000000000000 0.248000000000000<br>
> Se2- 0.952000000000000 0.312000000000000 0.062000000000000<br>
> Tl1+ 0.464700000000000 0.310900000000000 0.114000000000000<br>
> Tl1+ 0.284400000000000 0.062300000000000 0.386400000000000<br>
> Ga3+ 0.100000000000000 0.191000000000000 0.162000000000000<br>
> Ga3+ 0.145000000000000 0.438000000000000 0.339000000000000<br>
> Se2- 0.000000000000000 0.054000000000000 0.250000000000000<br>
> Se2- 0.000000000000000 0.574000000000000 0.250000000000000<br>
> Se2- 0.207000000000000 0.062000000000000 0.071000000000000<br>
> Se2- 0.262000000000000 0.310000000000000 0.252000000000000<br>
> Se2- 0.048000000000000 0.312000000000000 0.438000000000000<br>
> Tl1+ 0.964700000000000 0.189100000000000 0.614000000000000<br>
> Tl1+ 0.784400000000000 0.437700000000000 0.886400000000000<br>
> Ga3+ 0.600000000000000 0.309000000000000 0.662000000000000<br>
> Ga3+ 0.645000000000000 0.062000000000000 0.839000000000000<br>
> Se2- 0.500000000000000 0.446000000000000 0.750000000000000<br>
> Se2- 0.500000000000000 0.926000000000000 0.750000000000000<br>
> Se2- 0.707000000000000 0.438000000000000 0.571000000000000<br>
> Se2- 0.762000000000000 0.190000000000000 0.752000000000000<br>
> Se2- 0.548000000000000 0.188000000000000 0.938000000000000<br>
> Tl1+ 0.035300000000000 0.189100000000000 0.886000000000000<br>
> Tl1+ 0.215600000000000 0.437700000000000 0.613600000000000<br>
> Ga3+ 0.400000000000000 0.309000000000000 0.838000000000000<br>
> Ga3+ 0.355000000000000 0.062000000000000 0.661000000000000<br>
> Se2- 0.500000000000000 0.446000000000000 0.750000000000000<br>
> Se2- 0.500000000000000 0.926000000000000 0.750000000000000<br>
> Se2- 0.293000000000000 0.438000000000000 0.929000000000000<br>
> Se2- 0.238000000000000 0.190000000000000 0.748000000000000<br>
> Se2- 0.452000000000000 0.188000000000000 0.562000000000000<br>
> Tl1+ 0.035300000000000 0.810900000000000 0.386000000000000<br>
> Tl1+ 0.215600000000000 0.562300000000000 0.113600000000000<br>
> Ga3+ 0.400000000000000 0.691000000000000 0.338000000000000<br>
> Ga3+ 0.355000000000000 0.938000000000000 0.161000000000000<br>
> Se2- 0.500000000000000 0.554000000000000 0.250000000000000<br>
> Se2- 0.500000000000000 0.074000000000000 0.250000000000000<br>
> Se2- 0.293000000000000 0.562000000000000 0.429000000000000<br>
> Se2- 0.238000000000000 0.810000000000000 0.248000000000000<br>
> Se2- 0.452000000000000 0.812000000000000 0.062000000000000<br>
> Tl1+ 0.964700000000000 0.810900000000000 0.114000000000000<br>
> Tl1+ 0.784400000000000 0.562300000000000 0.386400000000000<br>
> Ga3+ 0.600000000000000 0.691000000000000 0.162000000000000<br>
> Ga3+ 0.645000000000000 0.938000000000000 0.339000000000000<br>
> Se2- 0.500000000000000 0.554000000000000 0.250000000000000<br>
> Se2- 0.500000000000000 0.074000000000000 0.250000000000000<br>
> Se2- 0.707000000000000 0.562000000000000 0.071000000000000<br>
> Se2- 0.762000000000000 0.810000000000000 0.252000000000000<br>
> Se2- 0.548000000000000 0.812000000000000 0.438000000000000<br>
><br>
><br>
> K_POINTS automatic<br>
> 1 1 1 0 0 0<br>
><br>
><br>
><br>
><br>
> I'm wondering if with this input pwscf give to you the same<br>
> symmetry...<br>
><br>
><br>
> HTH,<br>
> Carlo<br>
><br>
><br>
><br>
> 2014-12-17 14:08 GMT+01:00 Mutlu COLAKOGULLARI<br>
> <<a href="mailto:mutlucolakogullari@trakya.edu.tr">mutlucolakogullari@trakya.edu.tr</a>>:<br>
> Dear All,<br>
><br>
><br>
> I am working on a monoclinic material which has space group<br>
> 15. It has C2/c point group.<br>
><br>
><br>
> When I run the pwscf, it gives me the C2/m point group that<br>
> corresponds to the space group 12.<br>
><br>
><br>
> point group C_2h (2/m)<br>
> there are 4 classes<br>
> the character table:<br>
><br>
><br>
> E C2 i s_h<br>
> A_g 1.00 1.00 1.00 1.00<br>
> B_g 1.00 -1.00 1.00 -1.00<br>
> A_u 1.00 1.00 -1.00 -1.00<br>
> B_u 1.00 -1.00 -1.00 1.00<br>
><br>
><br>
><br>
><br>
> The symmetry operations of these two monoclinic space groups<br>
> have 8 symmetry operations. pwscf symmetry calculations found<br>
> just 4...what about the other 4?<br>
><br>
><br>
> I have checked the space groups from<br>
> "<a href="http://www.cryst.ehu.es/cryst/get_gen.html" target="_blank">http://www.cryst.ehu.es/cryst/get_gen.html</a>":<br>
> General Positions of the Group 12 (C2/m) [unique axis b]<br>
><br>
> 1. x,y,z<br>
> 2. -x,y,-z<br>
> 3. -x,-y,-z<br>
> 4. x,-y,z<br>
> 5. x+1/2,y+1/2,z<br>
> 6. -x+1/2,y+1/2,-z<br>
> 7. -x+1/2,-y+1/2,-z<br>
> 8. x+1/2,-y+1/2,z<br>
><br>
><br>
> General Positions of the Group 15 (C2/c) [unique axis b]<br>
> 1. x,y,z<br>
> 2. -x,y,-z+1/2<br>
> 3. -x,-y,-z<br>
> 4. x,-y,z+1/2<br>
> 5. x+1/2,y+1/2,z<br>
> 6. -x+1/2,y+1/2,-z+1/2<br>
> 7. -x+1/2,-y+1/2,-z<br>
> 8. x+1/2,-y+1/2,z+1/2<br>
><br>
><br>
><br>
><br>
><br>
> Here is the lite-input:<br>
> &control<br>
> calculation = 'scf',<br>
> restart_mode = 'from_scratch',<br>
> pseudo_dir = '/home//tlg2/pseudos',<br>
> outdir = './outdir',<br>
> prefix = 'TlGaSe2',<br>
> verbosity = 'high'<br>
><br>
> /<br>
><br>
> &system<br>
> ibrav = -13<br>
><br>
> celldm(1)=20.166973593<br>
> celldm(2)=0.999721681046<br>
> celldm(3)=1.453103256<br>
> celldm(5)=-0.173527859407<br>
> nat = 32<br>
> ntyp = 3<br>
> ecutwfc = 65<br>
> ecutrho = 650<br>
> /<br>
> &electrons<br>
> diagonalization = 'david'<br>
> diago_david_ndim = 8<br>
> mixing_mode = 'plain'<br>
> mixing_beta = 0.7<br>
> mixing_ndim = 8<br>
> conv_thr = 1.0d-8,<br>
> /<br>
> ATOMIC_SPECIES<br>
> Tl 204.3833 Tl.pbesol-dn-rrkjus_psl.1.0.0.UPF<br>
> Ga 69.7230 Ga.pbesol-dn-rrkjus_psl.1.0.0.UPF<br>
> Se 78.9600 Se.pbesol-dn-rrkjus_psl.1.0.0.UPF<br>
><br>
><br>
> ATOMIC_POSITIONS crystal<br>
> Tl 0.153800000000000 0.775600000000000 0.114000000000000<br>
> Tl 0.224400000000000 0.846200000000000 0.386000000000000<br>
> Tl 0.846200000000000 0.224400000000000 0.886000000000000<br>
> Tl 0.775600000000000 0.153800000000000 0.614000000000000<br>
> Tl 0.222100000000000 0.346700000000000 0.386400000000000<br>
> Tl 0.653300000000000 0.777900000000000 0.113600000000000<br>
> Tl 0.777900000000000 0.653300000000000 0.613600000000000<br>
> Tl 0.346700000000000 0.222100000000000 0.886400000000000<br>
> Se 0.946000000000000 0.054000000000000 0.250000000000000<br>
> Se 0.054000000000000 0.946000000000000 0.750000000000000<br>
> Se 0.426000000000000 0.574000000000000 0.250000000000000<br>
> Se 0.574000000000000 0.426000000000000 0.750000000000000<br>
> Se 0.145000000000000 0.269000000000000 0.071000000000000<br>
> Se 0.731000000000000 0.855000000000000 0.429000000000000<br>
> Se 0.855000000000000 0.731000000000000 0.929000000000000<br>
> Se 0.269000000000000 0.145000000000000 0.571000000000000<br>
> Se 0.952000000000000 0.572000000000000 0.252000000000000<br>
> Se 0.428000000000000 0.048000000000000 0.248000000000000<br>
> Se 0.048000000000000 0.428000000000000 0.748000000000000<br>
> Se 0.572000000000000 0.952000000000000 0.752000000000000<br>
> Se 0.736000000000000 0.360000000000000 0.438000000000000<br>
> Se 0.640000000000000 0.264000000000000 0.062000000000000<br>
> Se 0.264000000000000 0.640000000000000 0.562000000000000<br>
> Se 0.360000000000000 0.736000000000000 0.938000000000000<br>
> Ga 0.909000000000000 0.291000000000000 0.162000000000000<br>
> Ga 0.709000000000000 0.091000000000000 0.338000000000000<br>
> Ga 0.091000000000000 0.709000000000000 0.838000000000000<br>
> Ga 0.291000000000000 0.909000000000000 0.662000000000000<br>
> Ga 0.707000000000000 0.583000000000000 0.339000000000000<br>
> Ga 0.417000000000000 0.293000000000000 0.161000000000000<br>
> Ga 0.293000000000000 0.417000000000000 0.661000000000000<br>
> Ga 0.583000000000000 0.707000000000000 0.839000000000000<br>
> K_POINTS automatic<br>
> 2 2 1 1 1 1<br>
><br>
><br>
> The primitive cell has been created by cif2cell code using the<br>
> cif file as following:<br>
><br>
><br>
> _journal_issue 12<br>
> _journal_name_full 'Chemistry of Materials'<br>
> _journal_page_first 3120<br>
> _journal_volume 23<br>
> _journal_year 2011<br>
> _chemical_formula_structural 'Tl Ga Se2'<br>
> _chemical_formula_sum 'Ga Se2 Tl'<br>
> _chemical_name_systematic 'Thallium Gallium Selenide'<br>
> _space_group_IT_number 15<br>
> _symmetry_Int_Tables_number 15<br>
> _symmetry_space_group_name_Hall '-C 2yc'<br>
> _symmetry_space_group_name_H-M 'C 1 2/c 1'<br>
> _audit_creation_date 2008/02/01<br>
> _cell_angle_alpha 90.<br>
> _cell_angle_beta 99.993(6)<br>
> _cell_angle_gamma 90.<br>
> _cell_formula_units_Z 16<br>
> _cell_length_a 10.779(2)<br>
> _cell_length_b 10.776(1)<br>
> _cell_length_c 15.663(5)<br>
> _cell_volume 1791.7(7)<br>
> _refine_ls_R_factor_all 0.0652<br>
> _[local]_cod_data_source_file cm200946y_si_002.cif<br>
> _[local]_cod_data_source_block 157752-ICSD<br>
> _[local]_cod_chemical_formula_sum_orig 'Ga1 Se2 Tl1'<br>
> _cod_original_cell_volume 1791.73<br>
> _cod_database_code 4000782<br>
> loop_<br>
> _symmetry_equiv_pos_site_id<br>
> _symmetry_equiv_pos_as_xyz<br>
> 1 'x, -y, z+1/2'<br>
> 2 '-x, -y, -z'<br>
> 3 '-x, y, -z+1/2'<br>
> 4 'x, y, z'<br>
> 5 'x+1/2, -y+1/2, z+1/2'<br>
> 6 '-x+1/2, -y+1/2, -z'<br>
> 7 '-x+1/2, y+1/2, -z+1/2'<br>
> 8 'x+1/2, y+1/2, z'<br>
> loop_<br>
> _atom_site_aniso_label<br>
> _atom_site_aniso_type_symbol<br>
> _atom_site_aniso_U_11<br>
> _atom_site_aniso_U_22<br>
> _atom_site_aniso_U_33<br>
> _atom_site_aniso_U_12<br>
> _atom_site_aniso_U_13<br>
> _atom_site_aniso_U_23<br>
> Tl1 Tl1+ 0.052(6) 0.063(5) 0.06(2) -0.022(3) 0.005(8) 0.000(5)<br>
> Tl2 Tl1+ 0.044(6) 0.044(6) 0.07(2) -0.022(3) 0.005(8) 0.002(5)<br>
> Ga1 Ga3+ 0.015(9) 0.001(6) 0.05(3) 0.009(6) 0.01(2) -0.019(9)<br>
> Ga2 Ga3+ 0.019(7) 0.037(9) 0.00(3) -0.008(9) -0.01(1) -0.01(1)<br>
> Se1 Se2- 0.03(1) 0.02(1) 0.06(5) 0. 0.02(2) 0.<br>
> Se2 Se2- 0.006(9) 0.001(7) 0.06(4) 0. -0.01(2) 0.<br>
> Se3 Se2- 0.04(1) 0.05(1) 0.01(4) 0.01(1) -0.01(2) -0.02(1)<br>
> Se4 Se2- 0.012(6) 0.021(7) 0.06(4) 0.01(1) -0.018(9) -0.018(5)<br>
> Se5 Se2- 0.05(1) 0.06(1) 0.00(4) -0.053(9) -0.01(2) -0.02(1)<br>
> loop_<br>
> _atom_site_label<br>
> _atom_site_type_symbol<br>
> _atom_site_symmetry_multiplicity<br>
> _atom_site_Wyckoff_symbol<br>
> _atom_site_fract_x<br>
> _atom_site_fract_y<br>
> _atom_site_fract_z<br>
> _atom_site_occupancy<br>
> _atom_site_attached_hydrogens<br>
> Tl1 Tl1+ 8 f 0.4647(6) 0.3109(5) 0.1140(9) 1. 0<br>
> Tl2 Tl1+ 8 f 0.2844(4) 0.0623(5) 0.3864(8) 1. 0<br>
> Ga1 Ga3+ 8 f 0.100(1) 0.191(2) 0.162(2) 1. 0<br>
> Ga2 Ga3+ 8 f 0.145(1) 0.438(1) 0.339(2) 1. 0<br>
> Se1 Se2- 4 e 0. 0.054(2) 0.250 1. 0<br>
> Se2 Se2- 4 e 0. 0.574(1) 0.250 1. 0<br>
> Se3 Se2- 8 f 0.207(1) 0.062(1) 0.071(2) 1. 0<br>
> Se4 Se2- 8 f 0.262(1) 0.310(1) 0.252(2) 1. 0<br>
> Se5 Se2- 8 f 0.048(2) 0.312(1) 0.438(3) 1. 0<br>
> loop_<br>
> _atom_type_symbol<br>
> _atom_type_oxidation_number<br>
> Ga3+ 3<br>
> Se2- -2<br>
> Tl1+ 1<br>
> loop_<br>
> _citation_id<br>
> _citation_year<br>
> _citation_page_first<br>
> _citation_page_last<br>
> primary 2007 663 666<br>
><br>
><br>
> Are there something wrong in my input file or primitive cell?<br>
><br>
><br>
> With my best wishes,<br>
><br>
><br>
> Mutlu.<br>
> ------------------------------------------<br>
> Dr. Mutlu COLAKOGULLARI<br>
> Trakya Universitesi<br>
> Fen Fakultesi<br>
> Fizik Bolumu<br>
> 22030 Merkez-EDİRNE<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> --<br>
> ------------------------------------------------------------<br>
> Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it">carlo.nervi@unito.it</a> Tel:<a href="tel:%2B39%200116707507%2F8" value="+3901167075078">+39 0116707507/8</a><br>
> Fax: <a href="tel:%2B39%200116707855" value="+390116707855">+39 0116707855</a> - Dipartimento di Chimica, via<br>
> P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br>
> _______________________________________________<br>
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<br>
--<br>
</div></div> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
<div class="HOEnZb"><div class="h5"><br>
_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div></div></blockquote></div><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
</div>