<div>Hi, Derek!<br>I followed your suggestions, however, the problem is still here:</div>
<div>
<p><br>     Program PWSCF     v.3.0    starts ...<br>     Today is 17Feb2006 at 16:45:33 </p>
<p>     Ultrasoft (Vanderbilt) Pseudopotentials</p>
<p>     Current dimensions of program pwscf are:</p>
<p>     ntypx = 10   npk = 40000  lmax =  3<br>     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8</p>
<p>     gamma-point specific algorithms are used</p>
<p> </p>
<p>     bravais-lattice index     =            1<br>     lattice parameter (a_0)   =      12.0000  a.u.<br>     unit-cell volume          =    1728.0000 (a.u.)^3<br>     number of atoms/cell      =            2<br>     number of atomic types    =            2
<br>     kinetic-energy cutoff     =      24.0000  Ry<br>     charge density cutoff     =     144.0000  Ry<br>     convergence threshold     =      1.0E-07<br>     beta                      =       0.7000<br>     number of iterations used =            8  plain     mixing
<br>     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)<br>     nstep                     =           50</p>
<p>     celldm(1)=  12.000000  celldm(2)=   0.000000  celldm(3)=   0.000000<br>     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000</p>
<p>     crystal axes: (cart. coord. in units of a_0)<br>               a(1) = (  1.000000  0.000000  0.000000 )  <br>               a(2) = (  0.000000  1.000000  0.000000 )  <br>               a(3) = (  0.000000  0.000000
  1.000000 )  </p>
<p>     reciprocal axes: (cart. coord. in units 2 pi/a_0)<br>               b(1) = (  1.000000  0.000000  0.000000 )  <br>               b(2) = (  0.000000  1.000000  0.000000 )  <br>               b(3) = (  0.000000  0.000000
  1.000000 )  </p>
<p><br>     PSEUDO 1 is O  (US)    zval =  6.0   lmax= 2   lloc= 0<br>     Version   0  0  0 of US pseudo code<br>     Using log mesh of  1269 points<br>     The pseudopotential has  4 beta functions with: <br>                l(1) =   0
<br>                l(2) =   0<br>                l(3) =   1<br>                l(4) =   1<br>     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000<br>                                                       
0.000   0.000</p>
<p>     PSEUDO 2 is C  (US)    zval =  4.0   lmax= 2   lloc= 0<br>     Version   0  0  0 of US pseudo code<br>     Using log mesh of  1425 points<br>     The pseudopotential has  4 beta functions with: <br>                l(1) =   0
<br>                l(2) =   0<br>                l(3) =   1<br>                l(4) =   1<br>     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000<br>                                                       
0.000   0.000</p>
<p>     atomic species   valence    mass     pseudopotential<br>        O              6.00     1.00000     O ( 1.00)<br>        C              4.00     1.00000     C ( 1.00)</p>
<p>      8 Sym.Ops. (no inversion)</p>
<p><br>   Cartesian axes</p>
<p>     site n.     atom                  positions (a_0 units)<br>         1           C   tau(  1) = (   0.1880000   0.0000000   0.0000000  )<br>         2           O   tau(  2) = (   0.0000000   0.0000000   0.0000000
  )</p>
<p>     number of k points=    1<br>                       cart. coord. in units 2pi/a_0<br>        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000</p>
<p>     G cutoff =  525.2490  (  25271 G-vectors)     FFT grid: ( 48, 48, 48)<br>     G cutoff =  350.1660  (  13805 G-vectors)  smooth grid: ( 40, 40, 40)</p>
<p>     nbndx  =    20  nbnd   =     5  natomwfc =     8  npwx   =    1704<br>     nelec  =  10.00  nkb   =    16  ngl    =     440</p>
<p>     Initial potential from superposition of free atoms<br>     Check: negative starting charge=   -0.003991</p>
<p>     starting charge    9.99996, renormalised to   10.00000</p>
<p>     negative rho (up, down):  0.399E-02 0.000E+00<br>     Starting wfc are atomic</p>
<p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from cfts_3 : error #         1<br>     routine called by wrong architecture<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
</p>
<p>     stopping ...<br></p><br><br><br> </div>