# [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
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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