[Pw_forum] FFTW problem

sprokuda at dnk.ru sprokuda at dnk.ru
Wed Aug 13 17:47:48 CEST 2003


Dear PWscf users!

Probably osmebody could help me with my problem:
I've compiled PWscf by ifc6.0 with MKL6.0 and tried to run examples.
That is what I get in *.out file.


     Program PWSCF 1.2.0  starts ...
     Today is 13Aug2003 at 15:47:27 

     Ultrasoft (Vanderbilt) Pseudopotentials
     Complex Hamiltonian

     current dimensions of program pwscf are:
     ntypx=    6 npsx =    6 lmax =    3 npk =40000
     nbrx =     6 lqmax =     7 nqfm =     8
 Reading pseudopotential file in UPF format

     current restart_mode = from_scratch
     current disk_io mode = default

     RECOVER from restart file has been switched off on input

     Writing file silicon.save  
     file written


 --- Executing new GGEN Loop ---




     bravais-lattice index     =            2
     lattice parameter (a_0)   =      10.2000  a.u.
     unit-cell volume          =     265.3020 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     kinetic-energy cutoff     =      18.0000  Ry
     charge density cutoff     =      72.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     iswitch =  0

     celldm(1)=   10.20000  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( -0.5000  0.0000  0.5000 )  
               a(2) = (  0.0000  0.5000  0.5000 )  
               a(3) = ( -0.5000  0.5000  0.0000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = ( -1.0000 -1.0000  1.0000 )  
               b(2) = (  1.0000  1.0000  1.0000 )  
               b(3) = ( -1.0000  1.0000 -1.0000 )  


     PSEUDO 1 is Si         zval =  4.0   lmax= 1   lloc= 0
     (in numerical form:   431 grid points, xmin =  0.00, dx = 0.0000)

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     48 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = (  0.0000000  0.0000000  0.0000000  )
         2           Si  tau(  2) = (  0.2500000  0.2500000  0.2500000  )

     number of k points=   10
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(   2) = (   0.1250000   0.1250000   0.3750000), wk =   0.1875000
        k(   3) = (   0.1250000   0.1250000   0.6250000), wk =   0.1875000
        k(   4) = (   0.1250000   0.1250000   0.8750000), wk =   0.1875000
        k(   5) = (   0.1250000   0.3750000   0.3750000), wk =   0.1875000
        k(   6) = (   0.1250000   0.3750000   0.6250000), wk =   0.3750000
        k(   7) = (   0.1250000   0.3750000   0.8750000), wk =   0.3750000
        k(   8) = (   0.1250000   0.6250000   0.6250000), wk =   0.1875000
        k(   9) = (   0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(  10) = (   0.3750000   0.3750000   0.6250000), wk =   0.1875000

     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)

     nbndx  =    16  nbnd   =     4  natomwfc =     8  npwx   =     350
     nelec  =    8.00 nkb   =     8  ngl    =      65
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cft_3 : error #         1
     machine-specific routine not available
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

I've made a look into cft_3.f90 file and it seems that the symbol
 FFTW is not defined in this case ( #ifdef FFTW ).
what should I do to fix this problem ?

Best wishes, Prokudaylo Sergey.





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