[Pw_forum] q2r no flfrc produced
Ludwig, Stephan
stephan.ludwig at pi1.physik.uni-stuttgart.de
Thu Aug 13 19:45:25 CEST 2015
Hi,
I try to compute phonon dispersion and DOS. ph.x seems to work fine.
When I continue with the q2r routine with the following input:
&input
fildyn='BaFe2As2_20K.dyn',
zasr='simple',
flfrc ='BaFe2As2_20K101010.fc'
/
q2r < q2r.in > q2r.out
I receive the following q2r.out-file:
Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5
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
Parallel version (MPI), running on 1 processors
reading grid info from file BaFe2As2_20K.dyn0
reading force constants from file BaFe2As2_20K.dyn1
Dielectric Tensor not found
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file BaFe2As2_20K.dyn2
nqs= 2
q= -0.25000000 0.24820112 0.10764911
q= 0.25000000 -0.24820112 -0.10764911
reading force constants from file BaFe2As2_20K.dyn3
nqs= 1
q= 0.50000000 -0.49640224 -0.21529822
reading force constants from file BaFe2As2_20K.dyn4
nqs= 2
q= 0.25000000 0.24820112 -0.10764911
q= -0.25000000 -0.24820112 0.10764911
reading force constants from file BaFe2As2_20K.dyn5
nqs= 2
q= 0.00000000 0.49640224 0.00000000
q= 0.00000000 -0.49640224 0.00000000
reading force constants from file BaFe2As2_20K.dyn6
nqs= 2
q= 0.75000000 -0.24820112 -0.32294733
q= -0.75000000 0.24820112 0.32294733
reading force constants from file BaFe2As2_20K.dyn7
nqs= 2
q= 0.50000000 0.00000000 -0.21529822
q= -0.50000000 0.00000000 0.21529822
reading force constants from file BaFe2As2_20K.dyn8
nqs= 1
q= -0.50000000 -0.49640224 0.21529822
reading force constants from file BaFe2As2_20K.dyn9
nqs= 2
q= -0.75000000 -0.24820112 0.32294733
q= 0.75000000 0.24820112 -0.32294733
reading force constants from file BaFe2As2_20K.dyn10
nqs= 1
q= 0.00000000 -0.99280447 0.00000000
reading force constants from file BaFe2As2_20K.dyn11
nqs= 2
q= 0.25000000 -0.24820112 0.10764911
q= -0.25000000 0.24820112 -0.10764911
reading force constants from file BaFe2As2_20K.dyn12
nqs= 2
q= 0.00000000 0.00000000 0.21529822
q= 0.00000000 0.00000000 -0.21529822
reading force constants from file BaFe2As2_20K.dyn13
nqs= 2
q= 0.75000000 -0.74460336 -0.10764911
q= -0.75000000 0.74460336 0.10764911
reading force constants from file BaFe2As2_20K.dyn14
nqs= 2
q= 0.50000000 -0.49640224 0.00000000
q= -0.50000000 0.49640224 0.00000000
reading force constants from file BaFe2As2_20K.dyn15
nqs= 2
q= 0.50000000 0.00000000 0.00000000
q= -0.50000000 0.00000000 0.00000000
reading force constants from file BaFe2As2_20K.dyn16
nqs= 2
q= 0.25000000 0.24820112 0.10764911
q= -0.25000000 -0.24820112 -0.10764911
reading force constants from file BaFe2As2_20K.dyn17
nqs= 2
q= 1.00000000 -0.49640224 -0.21529822
q= -1.00000000 0.49640224 0.21529822
reading force constants from file BaFe2As2_20K.dyn18
nqs= 2
q= 0.75000000 -0.24820112 -0.10764911
q= -0.75000000 0.24820112 0.10764911
reading force constants from file BaFe2As2_20K.dyn19
nqs= 2
q= -0.25000000 -0.74460336 0.32294733
q= 0.25000000 0.74460336 -0.32294733
reading force constants from file BaFe2As2_20K.dyn20
nqs= 2
q= -0.50000000 -0.49640224 0.43059643
q= 0.50000000 0.49640224 -0.43059643
reading force constants from file BaFe2As2_20K.dyn21
nqs= 2
q= 0.25000000 -1.24100559 0.10764911
q= -0.25000000 1.24100559 -0.10764911
reading force constants from file BaFe2As2_20K.dyn22
nqs= 2
q= 0.00000000 -0.99280447 0.21529822
q= 0.00000000 0.99280447 -0.21529822
reading force constants from file BaFe2As2_20K.dyn23
nqs= 2
q= 0.00000000 -0.49640224 0.21529822
q= 0.00000000 0.49640224 -0.21529822
reading force constants from file BaFe2As2_20K.dyn24
nqs= 2
q= -0.25000000 -0.24820112 0.32294733
q= 0.25000000 0.24820112 -0.32294733
reading force constants from file BaFe2As2_20K.dyn25
nqs= 2
q= 0.50000000 -0.99280447 0.00000000
q= -0.50000000 0.99280447 0.00000000
reading force constants from file BaFe2As2_20K.dyn26
nqs= 2
q= 0.25000000 -0.74460336 0.10764911
q= -0.25000000 0.74460336 -0.10764911
reading force constants from file BaFe2As2_20K.dyn27
nqs= 1
q= -0.50000000 0.49640224 -0.21529822
reading force constants from file BaFe2As2_20K.dyn28
nqs= 2
q= -0.75000000 0.74460336 -0.10764911
q= 0.75000000 -0.74460336 0.10764911
reading force constants from file BaFe2As2_20K.dyn29
nqs= 1
q= 0.00000000 0.00000000 -0.43059643
reading force constants from file BaFe2As2_20K.dyn30
nqs= 2
q= -0.25000000 0.74460336 -0.32294733
q= 0.25000000 -0.74460336 0.32294733
reading force constants from file BaFe2As2_20K.dyn31
nqs= 2
q= -0.50000000 0.99280447 -0.21529822
q= 0.50000000 -0.99280447 0.21529822
reading force constants from file BaFe2As2_20K.dyn32
nqs= 2
q= 0.25000000 0.24820112 -0.53824554
q= -0.25000000 -0.24820112 0.53824554
reading force constants from file BaFe2As2_20K.dyn33
nqs= 2
q= 0.00000000 0.49640224 -0.43059643
q= 0.00000000 -0.49640224 0.43059643
reading force constants from file BaFe2As2_20K.dyn34
nqs= 1
q= -1.00000000 0.00000000 0.00000000
reading force constants from file BaFe2As2_20K.dyn35
nqs= 2
q= -1.25000000 0.24820112 0.10764911
q= 1.25000000 -0.24820112 -0.10764911
reading force constants from file BaFe2As2_20K.dyn36
nqs= 1
q= -0.50000000 -0.49640224 -0.21529822
q-space grid ok, #points = 64
fft-check success (sum of imaginary terms < 10^-12)
Q2R : 0.09s CPU 0.09s WALL
This run was terminated on: 19:14: 5 13Aug2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
This seems to end fine, but there is no flfrc-file produced.
Can anybody help please?
Thanks and Regards
Stephan
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