Hi QE users,
I am doing the phonon dispersion calculation.While I was running q2r.x, I got a
warning "fft-check warning: sum of imaginary terms = ..."Even though I could
generate the dispersion without eliminating the warning,the results didn't seem
to be correct, and I hope resolving this warning generate the correct one.I've
googled this issue, but it seems that the previous postings have been deleted.
I've tried tons of times to get the correct result, but it never happened.Any
suggestion will be really appreciated. Below is the output from q2r.x
calculation.
Best Regards,
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Program Q2R v.5.0 starts on 24Nov2012 at 0:55:16
This program is part of the open-source Quantum ESPRESSO suite for
quantum simulation of materials; please cite "P. Giannozzi et al., J.
Phys.:Condens. Matter 21 395502 (2009); URL
http://www.quantum-espresso.org";, in publications or presentations arising
from this work. More details at http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 1 processors
reading grid info from file bite.dyn0 reading force constants from file
bite.dyn1 macroscopic fields = T 28.03934 0.00000 0.00000 0.00000
28.03934 0.00000 0.00000 0.00000 19.88834 na= 1 -5.43366
0.00000 0.00000 0.00000 -5.43366 0.00000 0.00000 0.00000 -4.07947
na= 2 -3.93175 0.00000 0.00000 0.00000 -3.93175 0.00000
0.00000 0.00000 -0.83726 na= 3 7.12458 0.00000 0.00000
0.00000 7.12458 0.00000 0.00000 0.00000 3.26273 na= 4
7.09960 0.00000 0.00000 0.00000 7.09960 0.00000 0.00000 0.00000
3.28402 na= 5 -3.96313 0.00000 0.00000 0.00000 -3.96313
0.00000 0.00000 0.00000 -0.86589 nqs= 1 q= 0.00000000
0.00000000 0.00000000 reading force constants from file bite.dyn2 nqs=
6 q= -0.60777080 -0.35089663 0.08578765 q= 0.60777080 0.35089663
-0.08578765 q= 0.00000000 0.70179327 0.08578765 q= 0.00000000 -0.70179327
-0.08578765 q= 0.60777080 -0.35089663 0.08578765 q= -0.60777080 0.35089663
-0.08578765 reading force constants from file bite.dyn3 nqs= 3 q=
1.21554160 0.70179327 -0.17157531 q= 0.00000000 -1.40358654 -0.17157531 q=
-1.21554160 0.70179327 -0.17157531 reading force constants from file
bite.dyn4 nqs= 6 q= -0.60777080 0.35089663 0.17157531 q=
0.60777080 -0.35089663 -0.17157531 q= 0.60777080 0.35089663 0.17157531 q=
-0.60777080 -0.35089663 -0.17157531 q= 0.00000000 -0.70179327 0.17157531 q=
0.00000000 0.70179327 -0.17157531 reading force constants from file
bite.dyn5 nqs= 12 q= 1.21554160 1.40358654 -0.08578765 q=
-1.21554160 -1.40358654 0.08578765 q= -0.60777080 -1.75448317 -0.08578765 q=
0.60777080 1.75448317 0.08578765 q= 0.60777080 -1.75448317 -0.08578765 q=
-0.60777080 1.75448317 0.08578765 q= -1.21554160 1.40358654 -0.08578765 q=
1.21554160 -1.40358654 0.08578765 q= -1.82331239 0.35089663 -0.08578765 q=
1.82331239 -0.35089663 0.08578765 q= 1.82331239 0.35089663 -0.08578765 q=
-1.82331239 -0.35089663 0.08578765 reading force constants from file
bite.dyn6 nqs= 6 q= 0.60777080 1.05268990 0.00000000 q=
-0.60777080 -1.05268990 0.00000000 q= 0.60777080 -1.05268990 0.00000000 q=
-0.60777080 1.05268990 0.00000000 q= -1.21554160 0.00000000 0.00000000 q=
1.21554160 0.00000000 0.00000000 reading force constants from file
bite.dyn7 nqs= 3 q= 1.21554160 -0.70179327 -0.34315061 q=
-1.21554160 -0.70179327 -0.34315061 q= 0.00000000 1.40358654 -0.34315061
reading force constants from file bite.dyn8 nqs= 2 q= 0.00000000
0.00000000 0.25736296 q= 0.00000000 0.00000000 -0.25736296 reading force
constants from file bite.dyn9 nqs= 6 q= 1.82331239 1.05268990
0.00000000 q= -1.82331239 -1.05268990 0.00000000 q= 0.00000000 -2.10537980
0.00000000 q= 0.00000000 2.10537980 0.00000000 q= -1.82331239 1.05268990
0.00000000 q= 1.82331239 -1.05268990 0.00000000 reading force constants
from file bite.dyn10 nqs= 6 q= 1.21554160 0.70179327 0.08578765
q= -1.21554160 -0.70179327 -0.08578765 q= 0.00000000 -1.40358654 0.08578765
q= 0.00000000 1.40358654 -0.08578765 q= -1.21554160 0.70179327 0.08578765
q= 1.21554160 -0.70179327 -0.08578765 reading force constants from file
bite.dyn11 nqs= 6 q= 1.82331239 -1.05268990 -0.25736296 q=
-1.82331239 1.05268990 0.25736296 q= -1.82331239 -1.05268990 -0.25736296 q=
1.82331239 1.05268990 0.25736296 q= 0.00000000 2.10537980 -0.25736296 q=
0.00000000 -2.10537980 0.25736296 reading force constants from file
bite.dyn12 nqs= 6 q= 1.21554160 -1.40358654 -0.17157531 q=
1.82331239 -0.35089663 -0.17157531 q= -1.82331239 -0.35089663 -0.17157531 q=
-1.21554160 -1.40358654 -0.17157531 q= 0.60777080 1.75448317 -0.17157531 q=
-0.60777080 1.75448317 -0.17157531 reading force constants from file
bite.dyn13 nqs= 1 q= 0.00000000 0.00000000 -0.51472592
q-space grid ok, #points = 64
fft-check warning: sum of imaginary terms = .1440955E-09 Q2R
: 0.06s CPU 0.32s WALL
This run was terminated on: 0:55:16 24Nov2012
=------------------------------------------------------------------------------=
JOB
DONE.=------------------------------------------------------------------------------=
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