<DIV> </DIV>
<DIV> Dear PWSCF users</DIV>
<DIV> When I made the 'scf'of 'O',the convergence is very slow,and at last turn up 'convergence NOT achieved, stopping',my inputfile as following:</DIV>
<DIV> </DIV>
<DIV> &CONTROL<BR>                       title = 'O' ,<BR>                 calculation = 'scf' ,<BR>                restart_mode = 'from_scratch' ,<BR>                      outdir = '/root/work/ZnO_0_0_1/O' ,<BR>                      wfcdir = '/root/work/ZnO_0_0_1/O' ,<BR>                  pseudo_dir = '/root/tool/espresso-3.2.3/pseudo/' ,<BR>                      prefix = 'O' ,<BR>               etot_conv_thr = 0.0001 ,<BR>               forc_conv_thr = 0.0001 ,<BR> /<BR> &SYSTEM<BR>                       ibrav = 14,<BR>                           A = 6.49854 ,<BR>                           B = 6.49854 ,<BR>                           C = 26.427677 ,<BR>                       cosAB = 0 ,<BR>                       cosAC = 0 ,<BR>                       cosBC = 0.5 ,<BR>                         nat = 16,<BR>                        ntyp = 1,<BR>                     ecutwfc = 30 ,<BR>                     ecutrho = 120 ,<BR>                       nosym = .true. ,<BR>                 occupations = 'fixed' ,<BR>                     degauss = 0.02 ,<BR> /<BR> &ELECTRONS<BR>                 mixing_mode = 'plain' ,<BR>             diagonalization = 'david' ,<BR>              diago_full_acc = .false. ,<BR> /<BR>ATOMIC_SPECIES<BR>    O   16.00000  O.pbe-van_bm.UPF <BR>ATOMIC_POSITIONS angstrom <BR>    O      1.624773263    0.573114301    0.485838289    <BR>    O      3.249224094    3.822615460    0.485946263    <BR>    O      4.873764156    0.573115030    0.485836746    <BR>    O      3.249294779    1.804680145    2.723816512    <BR>    O      1.624804430    0.573863860   13.703775132    <BR>    O      3.249230400    3.823233855   13.703791642    <BR>    O      4.873742964    0.573863275   13.703791170    <BR>    O      3.249304260    1.805307421   15.942064019    <BR>    O      6.498493290    3.822459082    0.485574395    <BR>    O      4.873652639    5.054116368    2.724105761    <BR>    O      6.498566063    1.804935512    2.723993591    <BR>    O      8.123380444    5.054113329    2.724106775    <BR>    O      6.498495372    3.823229705   13.703092130    <BR>    O      4.873728849    5.054758560   15.941611312    <BR>    O      6.498573263    1.805673494   15.941687153    <BR>    O      8.123315037    5.054760018   15.941598059    <BR>K_POINTS automatic <BR>  1 1 1   0 0 0 </DIV>
<DIV>What should I do ?</DIV>
<DIV>Thanks for your advice!</DIV>
<DIV> </DIV><br><!-- footer --><br><hr>
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