<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear all:<br><br>I am trying to do phonon calculation on some silver complex in solid. As a first step <br><br>the the use of pw.x in the scf mode gave the following error:<br><br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from  card_kpoints  : error #         2<br>      two occurrences<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>The input is included below. I appreciate any help or suggestions.<br><br>Best regard<br>Mohamed <br><br>&CONTROL<br>                 calculation = 'scf' ,<br>                restart_mode = 'from_scratch'
 ,<br>                  outdir = '$TMP_DIR' ,<br>                  pseudo_dir = '/home/mohamed/espresso/exec/pseudo' ,<br>                     disk_io = 'low' ,<br>                   verbosity = 'default' ,<br>                   nstep=100 ,<br>                   tprnfor=.true. ,<br>              
 /<br> &SYSTEM<br>                           ibrav=14  <br>                           A = 8.1664 ,<br>                           B = 8.4103 ,<br>                           C = 10.4848 ,<br>                       cosAB = .48285
 ,<br>                       cosAC = .23670 ,<br>                       cosBC = .33604 ,<br>                         nat = 58,<br>                        ntyp = 5,<br>                     ecutwfc = 50. ,<br>                     nbnd= 106 ,
 <br> /<br> &ELECTRONS<br>              conv_thr=1.0D-8 ,<br> /<br>ATOMIC_SPECIES<br>   Ag  107.86800  Ag.pbe-d-rrkjus.UPF <br>    N   14.00700  N.pbe-rrkjus.UPF <br>    O   15.99900  O.pbe-rrkjus.UPF <br>    C   12.01100  C.pbe-rrkjus.UPF <br>    H    1.00800  H.pbe-rrkjus.UPF <br>ATOMIC_POSITIONS {crystal} <br>Ag      -0.112709927   0.087193977   0.200542078<br>Ag       0.112709927  -0.087193977  -0.200542078<br>N        0.038970214  -0.113394975   0.373873350<br>N       -0.038970214   0.113394975  -0.373873350<br>N      
 -0.210836888   0.320473795   0.024629773<br>N        0.210836888  -0.320473795  -0.024629773<br>N       -0.346566812  -0.141338901   0.194634935<br>N        0.346566812   0.141338901  -0.194634935<br>O        0.465894055  -0.234016565  -0.490005525<br>O       -0.465894055   0.234016565   0.490005525<br>O       -0.260556713  -0.200738581  -0.116145710<br>O        0.260556713   0.200738581   0.116145710<br>O       -0.435204501  -0.227554058   0.194452751<br>O        0.435204501   0.227554058 
 -0.194452751<br>O       -0.227980395  -0.117943277   0.095287701<br>O        0.227980395   0.117943277  -0.095287701<br>O       -0.370301880  -0.075383782   0.294502189<br>O        0.370301880   0.075383782  -0.294502189<br>C        0.307812645  -0.236172715   0.495562045<br>C       -0.307812645   0.236172715  -0.495562045<br>C       -0.262184111  -0.364985975  -0.102413562<br>C        0.262184111   0.364985975   0.102413562<br>C        0.197520149  -0.112042887   0.387418343<br>C      
 -0.197520149   0.112042887  -0.387418343<br>C       -0.018470426  -0.236520568   0.466885975<br>C        0.018470426   0.236520568  -0.466885975<br>C       -0.321122130  -0.385355915  -0.208406542<br>C        0.321122130   0.385355915   0.208406542<br>C       -0.206159440   0.482723105   0.012393688<br>C        0.206159440  -0.482723105  -0.012393688<br>C        0.248213648  -0.363603164  -0.408021893<br>C       -0.248213648   0.363603164   0.408021893<br>C       -0.323408790   0.446418433 
 -0.194833337<br>C        0.323408790  -0.446418433   0.194833337<br>C       -0.268773432   0.301829349  -0.077007224<br>C        0.268773432  -0.301829349   0.077007224<br>C        0.083853381  -0.363193581  -0.423485237<br>C       -0.083853381   0.363193581   0.423485237<br>H        0.238545808  -0.010482339   0.309906844<br>H       -0.238545808   0.010482339  -0.309906844<br>H       -0.148089076  -0.230591681   0.451069134<br>H        0.148089076   0.230591681  -0.451069134<br>H      
 -0.369133736  -0.268357583  -0.297827765<br>H        0.369133736   0.268357583   0.297827765<br>H       -0.159479698   0.492875537   0.096833996<br>H        0.159479698  -0.492875537  -0.096833996<br>H        0.332539226  -0.463733893  -0.324420815<br>H       -0.332539226   0.463733893   0.324420815<br>H       -0.369559127   0.426943641  -0.275068705<br>H        0.369559127  -0.426943641   0.275068705<br>H       -0.273325896   0.169744869  -0.061624293<br>H        0.273325896  -0.169744869  
 0.061624293<br>H        0.033773777  -0.461122219  -0.350682505<br>H       -0.033773777   0.461122219   0.350682505<br>H       -0.243391058  -0.186728030  -0.028835874<br>H        0.243391058   0.186728030   0.028835874<br>H       -0.487685811  -0.161797721   0.423823038<br>H        0.487685811   0.161797721  -0.423823038<br>K_POINTS automatic<br> 1 1 1 0 0 0<br><br><br></td></tr></table>