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<title>Problem with phonon dispersion: q2r no flfrc produced</title>
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<p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span id="_mce_caret"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">&input<br> fildyn='BaFe2As2_20K.dyn',<br> zasr='simple',<br> flfrc ='BaFe2As2_20K101010.fc'<br>/<br></span></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">q2r < q2r.in > q2r.out<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I receive the following q2r.out-file:<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br> Program Q2R v.5.1 starts on 13Aug2015 at 19:14: 5</span></p><p style="padding: 0; margin: 0;">This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL http://www.quantum-espresso.org", <br> in publications or presentations arising from this work. More details at<br> http://www.quantum-espresso.org/quote</p><p style="padding: 0; margin: 0;">Parallel version (MPI), running on 1 processors</p><p style="padding: 0; margin: 0;">reading grid info from file BaFe2As2_20K.dyn0<br> reading force constants from file BaFe2As2_20K.dyn1<br> Dielectric Tensor not found<br> nqs= 1<br> q= 0.00000000 0.00000000 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn2<br> nqs= 2<br> q= -0.25000000 0.24820112 0.10764911<br> q= 0.25000000 -0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn3<br> nqs= 1<br> q= 0.50000000 -0.49640224 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn4<br> nqs= 2<br> q= 0.25000000 0.24820112 -0.10764911<br> q= -0.25000000 -0.24820112 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn5<br> nqs= 2<br> q= 0.00000000 0.49640224 0.00000000<br> q= 0.00000000 -0.49640224 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn6<br> nqs= 2<br> q= 0.75000000 -0.24820112 -0.32294733<br> q= -0.75000000 0.24820112 0.32294733<br> reading force constants from file BaFe2As2_20K.dyn7<br> nqs= 2<br> q= 0.50000000 0.00000000 -0.21529822<br> q= -0.50000000 0.00000000 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn8<br> nqs= 1<br> q= -0.50000000 -0.49640224 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn9<br> nqs= 2<br> q= -0.75000000 -0.24820112 0.32294733<br> q= 0.75000000 0.24820112 -0.32294733<br> reading force constants from file BaFe2As2_20K.dyn10<br> nqs= 1<br> q= 0.00000000 -0.99280447 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn11<br> nqs= 2<br> q= 0.25000000 -0.24820112 0.10764911<br> q= -0.25000000 0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn12<br> nqs= 2<br> q= 0.00000000 0.00000000 0.21529822<br> q= 0.00000000 0.00000000 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn13<br> nqs= 2<br> q= 0.75000000 -0.74460336 -0.10764911<br> q= -0.75000000 0.74460336 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn14<br> nqs= 2<br> q= 0.50000000 -0.49640224 0.00000000<br> q= -0.50000000 0.49640224 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn15<br> nqs= 2<br> q= 0.50000000 0.00000000 0.00000000<br> q= -0.50000000 0.00000000 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn16<br> nqs= 2<br> q= 0.25000000 0.24820112 0.10764911<br> q= -0.25000000 -0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn17<br> nqs= 2<br> q= 1.00000000 -0.49640224 -0.21529822<br> q= -1.00000000 0.49640224 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn18<br> nqs= 2<br> q= 0.75000000 -0.24820112 -0.10764911<br> q= -0.75000000 0.24820112 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn19<br> nqs= 2<br> q= -0.25000000 -0.74460336 0.32294733<br> q= 0.25000000 0.74460336 -0.32294733<br> reading force constants from file BaFe2As2_20K.dyn20<br> nqs= 2<br> q= -0.50000000 -0.49640224 0.43059643<br> q= 0.50000000 0.49640224 -0.43059643<br> reading force constants from file BaFe2As2_20K.dyn21<br> nqs= 2<br> q= 0.25000000 -1.24100559 0.10764911<br> q= -0.25000000 1.24100559 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn22<br> nqs= 2<br> q= 0.00000000 -0.99280447 0.21529822<br> q= 0.00000000 0.99280447 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn23<br> nqs= 2<br> q= 0.00000000 -0.49640224 0.21529822<br> q= 0.00000000 0.49640224 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn24<br> nqs= 2<br> q= -0.25000000 -0.24820112 0.32294733<br> q= 0.25000000 0.24820112 -0.32294733<br> reading force constants from file BaFe2As2_20K.dyn25<br> nqs= 2<br> q= 0.50000000 -0.99280447 0.00000000<br> q= -0.50000000 0.99280447 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn26<br> nqs= 2<br> q= 0.25000000 -0.74460336 0.10764911<br> q= -0.25000000 0.74460336 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn27<br> nqs= 1<br> q= -0.50000000 0.49640224 -0.21529822<br> reading force constants from file BaFe2As2_20K.dyn28<br> nqs= 2<br> q= -0.75000000 0.74460336 -0.10764911<br> q= 0.75000000 -0.74460336 0.10764911<br> reading force constants from file BaFe2As2_20K.dyn29<br> nqs= 1<br> q= 0.00000000 0.00000000 -0.43059643<br> reading force constants from file BaFe2As2_20K.dyn30<br> nqs= 2<br> q= -0.25000000 0.74460336 -0.32294733<br> q= 0.25000000 -0.74460336 0.32294733<br> reading force constants from file BaFe2As2_20K.dyn31<br> nqs= 2<br> q= -0.50000000 0.99280447 -0.21529822<br> q= 0.50000000 -0.99280447 0.21529822<br> reading force constants from file BaFe2As2_20K.dyn32<br> nqs= 2<br> q= 0.25000000 0.24820112 -0.53824554<br> q= -0.25000000 -0.24820112 0.53824554<br> reading force constants from file BaFe2As2_20K.dyn33<br> nqs= 2<br> q= 0.00000000 0.49640224 -0.43059643<br> q= 0.00000000 -0.49640224 0.43059643<br> reading force constants from file BaFe2As2_20K.dyn34<br> nqs= 1<br> q= -1.00000000 0.00000000 0.00000000<br> reading force constants from file BaFe2As2_20K.dyn35<br> nqs= 2<br> q= -1.25000000 0.24820112 0.10764911<br> q= 1.25000000 -0.24820112 -0.10764911<br> reading force constants from file BaFe2As2_20K.dyn36<br> nqs= 1<br> q= -0.50000000 -0.49640224 -0.21529822</p><p style="padding: 0; margin: 0;">q-space grid ok, #points = 64</p><p style="padding: 0; margin: 0;">fft-check success (sum of imaginary terms < 10^-12)</p><p style="padding: 0; margin: 0;">Q2R : 0.09s CPU 0.09s WALL</p><p style="padding: 0; margin: 0;"><br> This run was terminated on: 19:14: 5 13Aug2015</p><p style="padding: 0; margin: 0;">=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------=</p><p style="padding: 0; margin: 0;"><span id="_mce_caret"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br></span></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">This seems to end fine, but there is no flfrc-file produced.<br></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Can anybody help please?<br></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Thanks and Regards<br></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;"><br></span></p><p style="padding: 0; margin: 0;"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Stephan<br></span></p>
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