<div dir="ltr">dear all,<div><br></div><div><br></div><div>I would like to calculate phonon dispersion of a one-dimensional material( <span style="color:rgb(0,0,0);white-space:pre-wrap">along the </span><span style="color:rgb(0,0,0);white-space:pre-wrap">x-direction</span>). </div>
<div>Negative frequency did not appear on gamma point by dynmat.x.(The following passages)<br></div><div><br></div><div>However, negative frequency *appeared* by q2r.x AND matdyn.x.</div><div><br></div><div>Why does such a thing happen? </div>
<div><br></div><div style>Best,</div><div style><br></div><div style>REI</div><div style><br></div><div><br></div><div style>input and output is following</div><div style><br></div><div style>ph.x (input)</div><div style>
----------------</div><div style> phonons </div><div> &inputph</div><div> tr2_ph=1.0d-14,</div><div> prefix='a',</div><div> ldisp=.true.,</div><div> nq1=4, nq2=1, nq3=1</div><div> amass(1)=28.08,</div><div>
amass(2)=1.00782503207,</div><div> outdir='./',</div><div> fildyn='a.dyn',</div><div> /</div><div><br></div><div style>dynmat.x(input)</div><div style>-----------------------</div><div style> &input fildyn='100.dyn1', asr='one-dim' , axis=3 /<br>
</div><div style><br></div><div style>dynmat.x(output)<br></div><div>----------------------</div><div><div> Reading Dynamical Matrix from file 100.dyn1</div><div> ...Force constants read</div><div> ...epsilon and Z* read</div>
<div>asr rotation axis in 1D system= 1</div><div> Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.273989E-02</div><div> Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.221636E-02</div><div> A direction for q was not specified:TO-LO splitting will be absent</div>
<div><br></div><div> Polarizability (A^3 units)</div><div> multiply by 0.882021 for Clausius-Mossotti correction</div><div> 92.087963 0.000004 0.000004</div><div> 0.000004 35.819332 0.000531</div>
<div> 0.000004 0.000531 35.819332</div><div><br></div><div> IR activities are in (D/A)^2/amu units</div><div><br></div><div># mode [cm-1] [THz] IR</div><div> 1 0.00 0.0000 0.0000</div>
<div> 2 0.00 0.0000 0.0000</div><div> 3 0.00 0.0000 0.0000</div><div> 4 0.00 0.0000 0.0000</div><div> 5 64.39 1.9304 0.0000</div><div> 6 76.26 2.2862 0.0087</div>
<div> 7 78.73 2.3602 0.0085</div><div> 8 92.09 2.7609 0.3153</div><div> 9 109.74 3.2899 0.0020</div><div> 10 109.83 3.2926 0.0001</div><div> 11 129.37 3.8783 0.0000</div>
<div> 12 162.05 4.8583 0.8106</div><div> 13 166.22 4.9833 0.0355</div><div> 14 166.35 4.9872 0.0437</div><div> 15 223.93 6.7132 0.0004</div><div> 16 304.58 9.1310 0.0000</div>
<div> 17 344.45 10.3263 0.0248</div><div> 18 345.31 10.3522 0.0282</div><div> 19 346.13 10.3766 0.0001</div><div> 20 371.12 11.1260 0.0013</div><div> 21 371.42 11.1348 0.0011</div>
<div> 22 372.88 11.1787 0.0513</div><div> 23 373.95 11.2108 0.0307</div><div> 24 403.20 12.0878 3.9739</div><div> 25 409.74 12.2836 0.0000</div><div> 26 458.94 13.7587 0.0002</div>
<div> 27 458.98 13.7598 0.0001</div><div> 28 469.01 14.0606 0.1384</div><div> 29 477.48 14.3144 0.0001</div><div> 30 480.04 14.3912 0.0164</div><div> 31 480.59 14.4076 0.0169</div>
<div> 32 520.99 15.6187 0.0001</div><div> 33 533.08 15.9813 0.0067</div><div> 34 535.26 16.0466 0.0024</div><div> 35 572.19 17.1537 0.0001</div><div> 36 583.27 17.4861 0.0000</div>
<div> 37 586.21 17.5743 0.0280</div><div> 38 586.52 17.5834 0.0231</div><div> 39 614.56 18.4240 0.0056</div><div> 40 622.43 18.6599 0.0309</div><div> 41 622.65 18.6666 0.0440</div>
<div> 42 629.93 18.8847 0.0045</div><div> 43 662.39 19.8579 37.1562</div><div> 44 667.23 20.0031 0.0153</div><div> 45 671.92 20.1436 2.1372</div><div> 46 672.58 20.1634 2.1414</div>
<div> 47 679.98 20.3854 0.0057</div><div> 48 849.99 25.4821 0.0157</div><div> 49 854.21 25.6084 2.9197</div><div> 50 855.43 25.6450 2.9153</div><div> 51 864.44 25.9153 0.0087</div>
<div> 52 2066.28 61.9456 0.1100</div><div> 53 2066.83 61.9619 0.3955</div><div> 54 2067.77 61.9903 0.5144</div><div> 55 2068.13 62.0010 4.8222</div><div> 56 2081.43 62.3996 0.0003</div>
<div> 57 2083.38 62.4581 3.1819</div><div> 58 2084.65 62.4962 3.0028</div><div> 59 2087.15 62.5712 0.0030</div><div> 60 2099.24 62.9337 0.0459</div><div> 61 2099.87 62.9526 1.1169</div>
<div> 62 2099.94 62.9546 0.8830</div><div> 63 2100.39 62.9682 4.9238</div><div> </div><div> DYNMAT : 2.80s CPU 3.22s WALL</div><div><br></div><div> </div><div> This run was terminated on: 15: 9: 9 28Jun2013 </div>
<div><br></div><div>=------------------------------------------------------------------------------=</div><div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div>
<div><br></div><div><br></div><div style>q2r.x(input)</div><div style>-------------------------</div><div style><div> &input</div><div> fildyn='100.dyn', zasr='one-dim', flfrc='100-811.fc' </div>
<div> /</div><div><br></div><div><div>q2r.x(output)</div><div>-------------------------</div></div><div><br></div><div><div><br></div><div> Program Q2R v.5.0.2 starts on 28Jun2013 at 12:10:19 </div><div><br></div><div>
This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></div>
<div><br></div><div> Parallel version (MPI), running on 1 processors</div><div><br></div><div> reading grid info from file 110.dyn0</div><div> reading force constants from file 110.dyn1</div><div> macroscopic fields = T</div>
<div> 1.28936 0.00000 0.00000</div><div> 0.00000 1.32406 0.00000</div><div> 0.00000 0.00000 2.13739</div><div> na= 1</div><div> 0.15219 -0.03940 0.00000</div><div> -0.02080 0.16774 0.00000</div>
<div> 0.00000 0.00000 0.54296</div><div> na= 2</div><div> 0.30557 0.00000 0.00000</div><div> 0.00000 0.40208 0.00000</div><div> 0.00001 0.00000 -0.19856</div><div> na= 3</div>
<div> 0.15219 0.03940 0.00000</div><div> 0.02079 0.16773 0.00000</div><div> 0.00000 0.00000 0.54296</div><div> na= 4</div><div> 0.15218 0.03940 0.00000</div><div> 0.02080 0.16774 0.00000</div>
<div> 0.00000 0.00000 0.54296</div><div> na= 5</div><div> 0.30557 0.00000 0.00000</div><div> 0.00000 0.40208 0.00000</div><div> 0.00000 0.00000 -0.19856</div><div> na= 6</div>
<div> 0.15219 -0.03940 0.00000</div><div> -0.02079 0.16773 0.00000</div><div> 0.00000 0.00000 0.54296</div><div> na= 7</div><div> -0.14162 -0.03541 0.00000</div><div> -0.04299 -0.20654 0.00000</div>
<div> 0.00000 0.00000 -0.48073</div><div> na= 8</div><div> -0.14162 -0.03541 0.00000</div><div> -0.04299 -0.20654 0.00000</div><div> 0.00000 0.00000 -0.48073</div><div> na= 9</div>
<div> -0.14162 0.03541 0.00000</div><div> 0.04299 -0.20654 0.00000</div><div> 0.00000 0.00000 -0.48073</div><div> na= 10</div><div> -0.14162 0.03541 0.00000</div><div> 0.04299 -0.20654 0.00000</div>
<div> 0.00000 0.00000 -0.48073</div><div> na= 11</div><div> -0.16238 0.00000 0.02081</div><div> 0.00000 -0.16115 0.00000</div><div> -0.17724 0.00000 0.03642</div><div> na= 12</div>
<div> -0.16238 0.00000 -0.02081</div><div> 0.00000 -0.16115 0.00000</div><div> 0.17725 0.00000 0.03641</div><div> na= 13</div><div> -0.16238 0.00000 0.02081</div><div> 0.00000 -0.16115 0.00000</div>
<div> -0.17725 0.00000 0.03641</div><div> na= 14</div><div> -0.16238 0.00000 -0.02081</div><div> 0.00000 -0.16115 0.00000</div><div> 0.17724 0.00000 0.03643</div><div> zasr: rotational axis may be wrong</div>
<div>zasr rotation axis in 1D system= 1</div><div>Norm of the difference between old and new effective charges: 0.00169656620202056742</div><div> nqs= 1</div><div> q= 0.00000000 0.00000000 0.00000000</div>
<div> reading force constants from file 110.dyn2</div><div> nqs= 2</div><div> q= 0.25000000 0.00000000 0.00000000</div><div> q= -0.25000000 0.00000000 0.00000000</div><div> reading force constants from file 110.dyn3</div>
<div> nqs= 1</div><div> q= -0.50000000 0.00000000 0.00000000</div><div><br></div><div> q-space grid ok, #points = 4</div><div><br></div><div> fft-check success (sum of imaginary terms < 10^-12)</div>
<div> </div><div> Q2R : 0.01s CPU 0.09s WALL</div><div><br></div><div> </div><div> This run was terminated on: 12:10:19 28Jun2013 </div><div><br></div><div>=------------------------------------------------------------------------------=</div>
<div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div><div><br></div><div style>matdyn.x (input)</div><div style>-------------------------</div><div style>
<div>&input</div><div> asr='one-dim', amass(1)=28.08,amass(2)=1.0078</div><div> flfrc='*-811.fc' , flfrq='*.freq811', q_in_band_form=.true.</div><div>/</div><div>2</div><div>0.0 0.0 0.0 1</div>
<div>0.5 0.0 0.0 1</div><div><br></div><div style>matdyn.x(output)</div><div style>--------------------------</div><div style><div> Program MATDYN v.5.0.2 starts on 28Jun2013 at 12:11:47 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div>
<div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></div><div><br></div><div>
Parallel version (MPI), running on 1 processors</div><div> asr: rotational axis may be wrong</div><div>asr rotation axis in 1D system= 1</div><div>Norm of the difference between old and new effective charges: 0.00000008748038115060</div>
<div>Norm of the difference between old and new force-constants: 0.02104979740343159572</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1543%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div>
<div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1543%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1543%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1542%</div>
<div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1542%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1542%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div>
<div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1541%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1541%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1540%</div>
<div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1540%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1539%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div>
<div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1539%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%</div>
<div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div>
<div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%</div>
<div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%</div><div> Max |d(i,j)-d*(j,i)| = 0.000102</div><div> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%</div><div> </div><div>
MATDYN : 1.02s CPU 1.35s WALL</div><div><br></div><div> </div><div> This run was terminated on: 12:11:48 28Jun2013 </div><div><br></div><div>=------------------------------------------------------------------------------=</div>
<div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div><div><br></div><div style>*.freq</div><div style>----------</div><div style><div> &plot nbnd= 63, nks= 2 /</div>
<div> 0.000000 0.000000 0.000000</div><div> -4.9511 -2.8190 -2.5647 -2.5457 66.1302 76.8476</div><div> 79.3017 92.1199 109.6783 109.7577 129.3659 164.0491</div><div> 166.1825 166.3562 223.9305 304.5790 344.4253 345.0511</div>
<div> 345.3152 371.1161 371.2220 372.9853 374.2214 406.7870</div><div> 409.7363 458.9393 458.9800 469.1146 477.4462 480.0186</div><div> 480.5676 520.8917 533.0760 535.2567 572.1946 584.2327</div><div> 586.2129 586.5208 614.5679 622.3366 622.5599 629.9442</div>
<div> 667.2393 672.2686 672.9260 679.9731 682.7423 849.9994</div><div> 854.1378 855.3582 864.4513 2066.3089 2066.8667 2067.8000</div><div> 2069.0023 2081.4513 2083.4380 2084.7096 2087.1754 2099.1629</div><div> 2099.8647 2099.9096 2101.3896</div>
<div> 0.500000 0.000000 0.000000</div><div> 19.5220 22.7037 37.5811 58.9780 60.7482 89.4246</div><div> 97.0517 98.0880 99.0979 110.2442 114.4984 114.6280</div><div> 177.7973 178.2215 266.2981 290.2185 326.0549 342.0906</div>
<div> 343.0524 351.5879 389.7477 390.1915 401.4340 403.2980</div><div> 441.6177 452.8476 453.6572 462.2747 469.3129 469.5348</div><div> 485.4606 528.2246 529.8832 532.3754 558.3038 589.5231</div><div> 590.1715 594.2815 609.9839 616.8188 626.9678 628.3824</div>
<div> 656.4431 656.9861 659.0798 680.8400 710.3952 845.4593</div><div> 852.1070 853.5976 855.3344 2066.7652 2067.5185 2067.6404</div><div> 2067.7333 2080.8786 2083.8815 2084.3931 2084.6110 2100.0575</div><div> 2100.3430 2100.6077 2100.6557</div>
<div><br></div><div><br></div><div><br></div></div></div></div></div></div>