Dear Stephan, This error could be caused by the dyn files. Please confirm that all the dyn files at each q pint are generated by ph.x successfully.
Bests Fang 2015-09-09 18:23 GMT+08:00 Ludwig, Stephan < [email protected]>: > > > -----Original message----- > *From:* Ludwig, Stephan <[email protected]> > *Sent:* Thursday 13th August 2015 19:45 > *To:* Forum, PWSCF ([email protected]) <[email protected]> > *Subject:* q2r no flfrc produced > > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate Key Laboratory of Polar Materials and Devices, Ministry of Education <http://clpm.ecnu.edu.cn/> East China Normal University <http://english.ecnu.edu.cn/>
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