[Pw_forum] strange output of matdyn.x
REI.BOND
yuzuman19 at livedoor.com
Wed Jul 3 17:33:41 CEST 2013
Dear all,
I have a question of matdyn.x .
(This mail had sent once. Then no reply... )
I have calculated phonon dispersion of the materials of a one-dimensional
system(Silicon nano wire).
Then, the problem occurred.
First, I estimated the frequency of Γ point using dynmat.x.(result is
following)
As for the result, frequencies also including rotation mode was set to 0.
Next, phonon dispersion of Γ point to X point was calculated using matdyn.x
(same structure). Much negative frequencies appeared.
Especially an amusing point is that negative frequency appeared of gamma
point...
Is it strange!?!?!?!
Negative frequency at gamma point did not appear in dynmat.x .
But,negative frequency at gamma point appeared in matdyn.x .
Please help me....
MY input is so bad??????
(see attach file)
Best
Department of Applied Physics,
Graduate School of Engineering/Faculty of Engineering,
The University of Tokyo
Building No. 6, Faculty of Engineerng, Hongo Campus
7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656
TEL: +81-3-5841-6800 FAX: +81-3-5841-6803
AOSHIMA
SCF inout
---------------------
&control
calculation='scf'
restart_mode='restart',
prefix='100',
pseudo_dir = './',
outdir='./'
tprnfor = .true.
tstress = .true.
/
&system
ibrav=8,
celldm(1) = 9.633168021 ,
celldm(2) =3.480290431 ,
celldm(3) =3.480290431 ,
! celldm(3) = 3.472149983 ,
nat= 21,
ntyp= 2,
ecutwfc =80.0,
/
&electrons
diagonalization = 'cg'
conv_thr = 1.0d-12
mixing_beta = 0.2
electron_maxstep = 10000
/
ATOMIC_SPECIES
Si 28.086 Si.pz-vbc.UPF
H 1.00782503207 H.pz-vbc.UPF
ATOMIC_POSITIONS bohr
Si 2.382735185 4.187856452 4.187856452
Si 4.789323342 1.598574217 6.780983321
Si 7.195931863 4.187882682 9.374067631
Si 4.789323342 6.780983321 1.598574217
Si 7.195931863 9.374067631 4.187882682
Si -0.027228530 6.780971674 6.780971674
Si 2.382730459 9.374088640 9.374088640
Si 4.789318991 11.963373368 6.780966038
Si 4.789318991 6.780966038 11.963373368
H 0.571305371 2.642525984 2.642525984
H 3.058730990 -0.053715198 8.291361254
H 6.519883004 -0.053820395 5.270682330
H 9.007309318 2.642524144 10.919428308
H 3.058730990 8.291361254 -0.053715198
H 6.519883004 5.270682330 -0.053820395
H 9.007309318 10.919428308 2.642524144
H 0.571286047 10.919410757 10.919410757
H 6.519874014 13.615773142 8.291266823
H 3.058723946 13.615653717 5.270582379
H 6.519874014 8.291266823 13.615773142
H 3.058723946 5.270582379 13.615653717
K_POINTS AUTOMATIC
16 1 1 0 0 0
SCF output
---------------------
Total force = 0.000172 Total SCF correction = 0.000000
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P=
-0.20
0.00000002 0.00000000 0.00000000 0.00 0.00 0.00
0.00000000 -0.00000209 0.00000000 0.00 -0.31 0.00
0.00000000 0.00000000 -0.00000209 0.00 0.00 -0.31
PH.x input
-------------------
phonons of sinw100
&inputph
tr2_ph=1.0d-14,
prefix='100',
ldisp=.true.,
nq1=8, nq2=1, nq3=1
amass(1)=28.08,
amass(2)=1.00782503207,
epsil = .true.,
outdir='./',
fildyn='100.dyn',
/
dynmat input
-------------------
&input fildyn='100.dyn1', asr='one-dim' , axis=1 /
q2r input
------------------
&input
fildyn='100.dyn', zasr='one-dim', flfrc='100-811.fc'
/
matdyn input
-------------------
&input
asr='one-dim', amass(1)=28.08,amass(2)=1.0078
flfrc='100-411.fc' , flfrq='100.freq811', q_in_band_form=.true.
/
1
0.0 0.0 0.0 1
dynmat output
-------------------
omega( 1) = -0.000001 [THz] = -0.000036 [cm-1]
omega( 2) = 0.000000 [THz] = -0.000007 [cm-1]
omega( 3) = 0.000000 [THz] = -0.000004 [cm-1]
omega( 4) = 0.000000 [THz] = 0.000009 [cm-1]
omega( 5) = 2.459249 [THz] = 82.031704 [cm-1]
omega( 6) = 2.716936 [THz] = 90.627231 [cm-1]
omega( 7) = 2.784694 [THz] = 92.887388 [cm-1]
omega( 8) = 3.192872 [THz] = 106.502734 [cm-1]
omega( 9) = 3.212233 [THz] = 107.148552 [cm-1]
omega(10) = 3.587636 [THz] = 119.670670 [cm-1]
omega(11) = 4.083911 [THz] = 136.224619 [cm-1]
omega(12) = 4.768755 [THz] = 159.068544 [cm-1]
omega(13) = 4.975315 [THz] = 165.958655 [cm-1]
omega(14) = 5.001761 [THz] = 166.840795 [cm-1]
omega(15) = 6.892673 [THz] = 229.914826 [cm-1]
omega(16) = 9.192810 [THz] = 306.639122 [cm-1]
omega(17) = 10.513991 [THz] = 350.708984 [cm-1]
omega(18) = 10.524789 [THz] = 351.069187 [cm-1]
omega(19) = 10.617129 [THz] = 354.149289 [cm-1]
omega(20) = 10.890637 [THz] = 363.272536 [cm-1]
omega(21) = 10.905409 [THz] = 363.765293 [cm-1]
omega(22) = 11.336427 [THz] = 378.142495 [cm-1]
omega(23) = 11.410636 [THz] = 380.617853 [cm-1]
omega(24) = 12.077304 [THz] = 402.855485 [cm-1]
omega(25) = 12.779812 [THz] = 426.288628 [cm-1]
omega(26) = 13.755479 [THz] = 458.833378 [cm-1]
omega(27) = 13.984813 [THz] = 466.483148 [cm-1]
omega(28) = 14.013973 [THz] = 467.455822 [cm-1]
omega(29) = 14.472678 [THz] = 482.756590 [cm-1]
omega(30) = 14.500082 [THz] = 483.670669 [cm-1]
omega(31) = 14.502298 [THz] = 483.744595 [cm-1]
omega(32) = 15.827998 [THz] = 527.965169 [cm-1]
omega(33) = 16.083377 [THz] = 536.483716 [cm-1]
omega(34) = 16.199758 [THz] = 540.365751 [cm-1]
omega(35) = 17.040062 [THz] = 568.395277 [cm-1]
omega(36) = 17.466808 [THz] = 582.630011 [cm-1]
omega(37) = 17.475967 [THz] = 582.935527 [cm-1]
omega(38) = 17.498416 [THz] = 583.684314 [cm-1]
omega(39) = 18.422937 [THz] = 614.523039 [cm-1]
omega(40) = 18.759100 [THz] = 625.736209 [cm-1]
omega(41) = 18.770115 [THz] = 626.103635 [cm-1]
omega(42) = 18.827539 [THz] = 628.019117 [cm-1]
omega(43) = 19.699527 [THz] = 657.105484 [cm-1]
omega(44) = 20.041762 [THz] = 668.521221 [cm-1]
omega(45) = 20.150555 [THz] = 672.150180 [cm-1]
omega(46) = 20.221413 [THz] = 674.513735 [cm-1]
omega(47) = 20.393150 [THz] = 680.242262 [cm-1]
omega(48) = 25.687718 [THz] = 856.850025 [cm-1]
omega(49) = 25.754448 [THz] = 859.075915 [cm-1]
omega(50) = 25.813670 [THz] = 861.051362 [cm-1]
omega(51) = 26.069795 [THz] = 869.594747 [cm-1]
omega(52) = 62.141810 [THz] = 2072.827649 [cm-1]
omega(53) = 62.166180 [THz] = 2073.640558 [cm-1]
omega(54) = 62.177946 [THz] = 2074.033021 [cm-1]
omega(55) = 62.184502 [THz] = 2074.251710 [cm-1]
omega(56) = 62.706748 [THz] = 2091.671971 [cm-1]
omega(57) = 62.798498 [THz] = 2094.732409 [cm-1]
omega(58) = 62.839612 [THz] = 2096.103848 [cm-1]
omega(59) = 62.929713 [THz] = 2099.109272 [cm-1]
omega(60) = 63.241959 [THz] = 2109.524671 [cm-1]
omega(61) = 63.254255 [THz] = 2109.934849 [cm-1]
omega(62) = 63.262039 [THz] = 2110.194482 [cm-1]
omega(63) = 63.281137 [THz] = 2110.831535 [cm-1]
matdyn output (100.freq811)
-------------------
&plot nbnd= 63, nks= 1 /
0.000000 0.000000 0.000000
-5.6995 -3.2089 -3.1656 -3.0713 83.7567 91.1907
93.4933 106.4343 107.0925 118.3760 136.2249 159.4278
165.9240 166.8070 229.9149 306.6390 350.6441 351.0409
353.1550 363.4662 364.2095 377.9400 380.4193 403.0923
426.2896 458.8340 466.4741 467.4453 482.6640 483.6529
483.7281 527.9141 536.4779 540.3593 568.4037 582.6261
582.9450 584.5624 614.5306 625.6785 626.0435 628.0315
656.6387 668.5283 672.4869 674.8514 680.2558 856.8591
859.0162 860.9915 869.6037 2072.8527 2073.6655 2074.0580
2074.2786 2091.6973 2094.7864 2096.1588 2099.1353 2109.4521
2109.9082 2110.1687 2110.8971
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