[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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