[Pw_forum] output writting error

[Axel Kohlmeyer]

On Fri, 5 Nov 2004, Aritz Leonardo wrote:

hi!

did you try using grep? e.g. like this:

[40|16:51]~/compile/pwscf-cvs> grep 'wk =' */*.f90
CPV/restart.f90:        wk = 1.0d0
CPV/restart.f90:          wk = 1.0d0
D3/d3_summary.f90:     WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, &
D3/d3_summary.f90:        WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') &
FPMD/restart.f90:            wk = kp%weight(i)
PH/phq_summary.f90:     WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') ik, &
PH/phq_summary.f90:        WRITE( stdout, '(8x,"k(",i5,") = (",3f12.7,"), wk =",f12.7)') &
PP/pw2wan.f90:    igwk = 0
PW/summary.f90:     WRITE( stdout, '(8x,"k(",i4,") = (",3f12.7,"), wk =",f12.7)') ik, &
PW/summary.f90:        WRITE( stdout, '(8x,"k(",i4,") = (",3f12.7,"), wk =",f12.7)') &


axel.


AL> hi!
AL> 
AL> whenever I run a nscf calculation with a dense grid, and if the number 
AL> of k-points is bigger than 9999, I get the following output:
AL> 
AL>          k(9997) = (  -0.2500000  -0.4330127   0.2396111), wk = 0.0003858
AL>          k(9998) = (  -0.2500000  -0.3688627   0.2909563), wk = 0.0000000
AL>          k(9999) = (  -0.2500000   0.4330127  -0.2396111), wk = 0.0003858
AL>          k(****) = (  -0.2500000   0.4971627  -0.1882659), wk = 0.0000000
AL>          k(****) = (   0.2500000  -0.4330127  -0.2396111), wk = 0.0003858
AL>          k(****) = (   0.2500000  -0.3688627  -0.1882659), wk = 0.0000000
AL>          k(****) = (   0.5000000   0.0000000   0.2396111), wk = 0.0003858
AL> 
AL> Does anybody know WHICH SUBRUTINE CREATES THIS OUTPUT so I can change to 
AL> a bigger k-integer?
AL> 
AL> Thank you very much
AL> 
AL> _______________________________________________
AL> Pw_forum mailing list
AL> Pw_forum at pwscf.org
AL> http://www.democritos.it/mailman/listinfo/pw_forum
AL> 
AL> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.