[Pw_forum] Re: Run-time error with pw.x when compiled with Intel 9.0

[Clark Lee]

Hi, Derek!
I followed your suggestions, however, the problem is still here:


     Program PWSCF     v.3.0    starts ...
     Today is 17Feb2006 at 16:45:33

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     gamma-point specific algorithms are used



     bravais-lattice index     =            1
     lattice parameter (a_0)   =      12.0000  a.u.
     unit-cell volume          =    1728.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     144.0000  Ry
     convergence threshold     =      1.0E-07
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     nstep                     =           50

     celldm(1)=  12.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )
               a(2) = (  0.000000  1.000000  0.000000 )
               a(3) = (  0.000000  0.000000  1.000000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )
               b(2) = (  0.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  1.000000 )


     PSEUDO 1 is O  (US)    zval =  6.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of  1269 points
     The pseudopotential has  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
                                                       0.000   0.000

     PSEUDO 2 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of  1425 points
     The pseudopotential has  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
                                                       0.000   0.000

     atomic species   valence    mass     pseudopotential
        O              6.00     1.00000     O ( 1.00)
        C              4.00     1.00000     C ( 1.00)

      8 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           C   tau(  1) = (   0.1880000   0.0000000   0.0000000  )
         2           O   tau(  2) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =  525.2490  (  25271 G-vectors)     FFT grid: ( 48, 48, 48)
     G cutoff =  350.1660  (  13805 G-vectors)  smooth grid: ( 40, 40, 40)

     nbndx  =    20  nbnd   =     5  natomwfc =     8  npwx   =    1704
     nelec  =  10.00  nkb   =    16  ngl    =     440

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.003991

     starting charge    9.99996, renormalised to   10.00000

     negative rho (up, down):  0.399E-02 0.000E+00
     Starting wfc are atomic

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cfts_3 : error #         1
     routine called by wrong architecture
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
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