[Pw_forum] NaN in Phonon
Ezad Shojaee
ezadshojaee at hotmail.com
Wed Jan 10 10:39:27 CET 2007
hi
dear Mr. Giannozzi , this is my input file for ph.x :
&inputph
tr2_ph=1.0d-12,
prefix='...',
ldisp=.true.,
nq1=4, nq2=4, nq3=4
amass(1)=...,
amass(2)=...,
outdir='....',
fildyn='....',
recover=.true.
/
in my case , in the 10th point in the grid , there are 18 irriducable
representations and the code gave NaN in the 15th representation in the
first iteration, then continued the 16-17-18th representations and
converged normally so this is where it seems to be in a round :
Representation # 18 mode # 18
Self-consistent Calculation
iter # 12 total cpu time : 1952.6 secs av.it.: 1.0
thresh= 0.405E-07 alpha_mix = 0.700 |ddv_scf|^2 = 0.164E-12
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 4
List of q in the star:
1 0.500000000 0.000000000 0.000000000
2 -0.500000000 0.000000000 0.000000000
3 0.000000000 0.500000000 0.000000000
4 0.000000000 -0.500000000 0.000000000
what's your opinion ?
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