[Pw_forum] one-dimensional material : phonon dispersion
REI.BOND
yuzuman19 at livedoor.com
Fri Jun 28 14:21:50 CEST 2013
dear all,
I would like to calculate phonon dispersion of a one-dimensional
material( along
the x-direction).
Negative frequency did not appear on gamma point by dynmat.x.(The following
passages)
However, negative frequency *appeared* by q2r.x AND matdyn.x.
Why does such a thing happen?
Best,
REI
input and output is following
ph.x (input)
----------------
phonons
&inputph
tr2_ph=1.0d-14,
prefix='a',
ldisp=.true.,
nq1=4, nq2=1, nq3=1
amass(1)=28.08,
amass(2)=1.00782503207,
outdir='./',
fildyn='a.dyn',
/
dynmat.x(input)
-----------------------
&input fildyn='100.dyn1', asr='one-dim' , axis=3 /
dynmat.x(output)
----------------------
Reading Dynamical Matrix from file 100.dyn1
...Force constants read
...epsilon and Z* read
asr rotation axis in 1D system= 1
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.273989E-02
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.221636E-02
A direction for q was not specified:TO-LO splitting will be absent
Polarizability (A^3 units)
multiply by 0.882021 for Clausius-Mossotti correction
92.087963 0.000004 0.000004
0.000004 35.819332 0.000531
0.000004 0.000531 35.819332
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 0.00 0.0000 0.0000
2 0.00 0.0000 0.0000
3 0.00 0.0000 0.0000
4 0.00 0.0000 0.0000
5 64.39 1.9304 0.0000
6 76.26 2.2862 0.0087
7 78.73 2.3602 0.0085
8 92.09 2.7609 0.3153
9 109.74 3.2899 0.0020
10 109.83 3.2926 0.0001
11 129.37 3.8783 0.0000
12 162.05 4.8583 0.8106
13 166.22 4.9833 0.0355
14 166.35 4.9872 0.0437
15 223.93 6.7132 0.0004
16 304.58 9.1310 0.0000
17 344.45 10.3263 0.0248
18 345.31 10.3522 0.0282
19 346.13 10.3766 0.0001
20 371.12 11.1260 0.0013
21 371.42 11.1348 0.0011
22 372.88 11.1787 0.0513
23 373.95 11.2108 0.0307
24 403.20 12.0878 3.9739
25 409.74 12.2836 0.0000
26 458.94 13.7587 0.0002
27 458.98 13.7598 0.0001
28 469.01 14.0606 0.1384
29 477.48 14.3144 0.0001
30 480.04 14.3912 0.0164
31 480.59 14.4076 0.0169
32 520.99 15.6187 0.0001
33 533.08 15.9813 0.0067
34 535.26 16.0466 0.0024
35 572.19 17.1537 0.0001
36 583.27 17.4861 0.0000
37 586.21 17.5743 0.0280
38 586.52 17.5834 0.0231
39 614.56 18.4240 0.0056
40 622.43 18.6599 0.0309
41 622.65 18.6666 0.0440
42 629.93 18.8847 0.0045
43 662.39 19.8579 37.1562
44 667.23 20.0031 0.0153
45 671.92 20.1436 2.1372
46 672.58 20.1634 2.1414
47 679.98 20.3854 0.0057
48 849.99 25.4821 0.0157
49 854.21 25.6084 2.9197
50 855.43 25.6450 2.9153
51 864.44 25.9153 0.0087
52 2066.28 61.9456 0.1100
53 2066.83 61.9619 0.3955
54 2067.77 61.9903 0.5144
55 2068.13 62.0010 4.8222
56 2081.43 62.3996 0.0003
57 2083.38 62.4581 3.1819
58 2084.65 62.4962 3.0028
59 2087.15 62.5712 0.0030
60 2099.24 62.9337 0.0459
61 2099.87 62.9526 1.1169
62 2099.94 62.9546 0.8830
63 2100.39 62.9682 4.9238
DYNMAT : 2.80s CPU 3.22s WALL
This run was terminated on: 15: 9: 9 28Jun2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
q2r.x(input)
-------------------------
&input
fildyn='100.dyn', zasr='one-dim', flfrc='100-811.fc'
/
q2r.x(output)
-------------------------
Program Q2R v.5.0.2 starts on 28Jun2013 at 12:10:19
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 110.dyn0
reading force constants from file 110.dyn1
macroscopic fields = T
1.28936 0.00000 0.00000
0.00000 1.32406 0.00000
0.00000 0.00000 2.13739
na= 1
0.15219 -0.03940 0.00000
-0.02080 0.16774 0.00000
0.00000 0.00000 0.54296
na= 2
0.30557 0.00000 0.00000
0.00000 0.40208 0.00000
0.00001 0.00000 -0.19856
na= 3
0.15219 0.03940 0.00000
0.02079 0.16773 0.00000
0.00000 0.00000 0.54296
na= 4
0.15218 0.03940 0.00000
0.02080 0.16774 0.00000
0.00000 0.00000 0.54296
na= 5
0.30557 0.00000 0.00000
0.00000 0.40208 0.00000
0.00000 0.00000 -0.19856
na= 6
0.15219 -0.03940 0.00000
-0.02079 0.16773 0.00000
0.00000 0.00000 0.54296
na= 7
-0.14162 -0.03541 0.00000
-0.04299 -0.20654 0.00000
0.00000 0.00000 -0.48073
na= 8
-0.14162 -0.03541 0.00000
-0.04299 -0.20654 0.00000
0.00000 0.00000 -0.48073
na= 9
-0.14162 0.03541 0.00000
0.04299 -0.20654 0.00000
0.00000 0.00000 -0.48073
na= 10
-0.14162 0.03541 0.00000
0.04299 -0.20654 0.00000
0.00000 0.00000 -0.48073
na= 11
-0.16238 0.00000 0.02081
0.00000 -0.16115 0.00000
-0.17724 0.00000 0.03642
na= 12
-0.16238 0.00000 -0.02081
0.00000 -0.16115 0.00000
0.17725 0.00000 0.03641
na= 13
-0.16238 0.00000 0.02081
0.00000 -0.16115 0.00000
-0.17725 0.00000 0.03641
na= 14
-0.16238 0.00000 -0.02081
0.00000 -0.16115 0.00000
0.17724 0.00000 0.03643
zasr: rotational axis may be wrong
zasr rotation axis in 1D system= 1
Norm of the difference between old and new effective charges:
0.00169656620202056742
nqs= 1
q= 0.00000000 0.00000000 0.00000000
reading force constants from file 110.dyn2
nqs= 2
q= 0.25000000 0.00000000 0.00000000
q= -0.25000000 0.00000000 0.00000000
reading force constants from file 110.dyn3
nqs= 1
q= -0.50000000 0.00000000 0.00000000
q-space grid ok, #points = 4
fft-check success (sum of imaginary terms < 10^-12)
Q2R : 0.01s CPU 0.09s WALL
This run was terminated on: 12:10:19 28Jun2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
matdyn.x (input)
-------------------------
&input
asr='one-dim', amass(1)=28.08,amass(2)=1.0078
flfrc='*-811.fc' , flfrq='*.freq811', q_in_band_form=.true.
/
2
0.0 0.0 0.0 1
0.5 0.0 0.0 1
matdyn.x(output)
--------------------------
Program MATDYN v.5.0.2 starts on 28Jun2013 at 12:11:47
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
asr: rotational axis may be wrong
asr rotation axis in 1D system= 1
Norm of the difference between old and new effective charges:
0.00000008748038115060
Norm of the difference between old and new force-constants:
0.02104979740343159572
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1543%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1543%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1543%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1542%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1542%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1542%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1541%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1541%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1540%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1540%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1539%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1539%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1538%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%
Max |d(i,j)-d*(j,i)| = 0.000102
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 0.1537%
MATDYN : 1.02s CPU 1.35s WALL
This run was terminated on: 12:11:48 28Jun2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
*.freq
----------
&plot nbnd= 63, nks= 2 /
0.000000 0.000000 0.000000
-4.9511 -2.8190 -2.5647 -2.5457 66.1302 76.8476
79.3017 92.1199 109.6783 109.7577 129.3659 164.0491
166.1825 166.3562 223.9305 304.5790 344.4253 345.0511
345.3152 371.1161 371.2220 372.9853 374.2214 406.7870
409.7363 458.9393 458.9800 469.1146 477.4462 480.0186
480.5676 520.8917 533.0760 535.2567 572.1946 584.2327
586.2129 586.5208 614.5679 622.3366 622.5599 629.9442
667.2393 672.2686 672.9260 679.9731 682.7423 849.9994
854.1378 855.3582 864.4513 2066.3089 2066.8667 2067.8000
2069.0023 2081.4513 2083.4380 2084.7096 2087.1754 2099.1629
2099.8647 2099.9096 2101.3896
0.500000 0.000000 0.000000
19.5220 22.7037 37.5811 58.9780 60.7482 89.4246
97.0517 98.0880 99.0979 110.2442 114.4984 114.6280
177.7973 178.2215 266.2981 290.2185 326.0549 342.0906
343.0524 351.5879 389.7477 390.1915 401.4340 403.2980
441.6177 452.8476 453.6572 462.2747 469.3129 469.5348
485.4606 528.2246 529.8832 532.3754 558.3038 589.5231
590.1715 594.2815 609.9839 616.8188 626.9678 628.3824
656.4431 656.9861 659.0798 680.8400 710.3952 845.4593
852.1070 853.5976 855.3344 2066.7652 2067.5185 2067.6404
2067.7333 2080.8786 2083.8815 2084.3931 2084.6110 2100.0575
2100.3430 2100.6077 2100.6557
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