<div dir="ltr"><div><div><div><div><div><div>Dear All ,<br><br></div>I going to
calculate phonon density of state for Ir metal nanocluster. As a first
step I did scf calculation with the following input<br><br>&control<br>
calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir='directory where pseudopotentials are stored/',<br> outdir='directory where large files are written/'<br> prefix='PH',<br>
pseudo_dir ='/home/farid/QE-5/espresso-5.0/pseudo',<br> outdir='/home/farid/Pictures/tmp',<br> /<br> &system <br> ibrav= 0, celldm(1)=7.2560000 nat= 55, ntyp= 1,<br> ecutwfc = 25, ecutrho = 250, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01,<br>
nspin=1, starting_magnetization=0, report=1<br><br> /<br> &electrons<br> conv_thr = 1.0d-8<br> mixing_beta = 0.2<br> /<br>CELL_PARAMETERS <br>4.00000000 -1.00000000 2.00000000<br>-4.00000000 3.0000000 2.00000000<br>
1.00000000 3.00000000 -2.0000000<br>ATOMIC_SPECIES<br>Ir 192.22 Ir.pbe-n-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br> Ir -4.5482075278 -0.3525234593 2.9167230638<br> Ir 1.6168474710 0.5841502804 -4.9420796919<br>
Ir 4.0159189649 -2.8003334615 0.1289518487<br> Ir 2.1724160762 -1.4470962187 4.7623488301<br> Ir 0.8186910951 -3.3608476210 3.3422847708<br> Ir -2.2257297976 0.7825950113 3.6854167253<br>
Ir 1.5145104208 -1.0433245729 2.2781364349<br> Ir -1.8840549279 -2.4444019393 -2.8579640302<br> Ir -2.5995487374 -0.1601366415 -3.9469145514<br> Ir -0.9795523784 -3.7679215373 1.4158635842<br>
Ir -4.1328963876 -1.3162608920 -2.0398764140<br> Ir 0.3844938066 0.3996192473 4.3414286249<br> Ir 4.5636615211 1.8774306547 1.7921218716<br> Ir 2.3187254912 -1.7191181065 -3.9459412684<br>
Ir -3.0416987476 -1.5095074240 4.5864890704<br> Ir -0.4003587255 3.2213427187 -1.8404124273<br> Ir -0.3133219656 -3.6517886203 -1.0848668282<br> Ir 4.1298009496 -1.3476959017 -2.0895910201<br>
Ir -4.8411600705 -1.4284391096 0.5105004535<br> Ir -1.6696951266 -3.6875991791 3.9970382146<br> Ir 4.1385647968 2.3660136781 -2.8034997400<br> Ir -1.0126754950 -1.4224601504 2.9827751112<br>
Ir 0.2917729408 3.2119996120 0.6833742414<br> Ir -3.2522522402 -2.6665844912 2.2105783285<br> Ir -0.3257157031 -1.4103235104 0.3874292516<br> Ir 0.4040625442 -1.2448534415 -2.1636396211<br>
Ir -1.5847298696 2.9842796275 2.5229512545<br> Ir -0.4001083436 1.1362892709 -3.4157328771<br> Ir -2.6145282484 -0.3081256838 1.1310864246<br> Ir -2.6353637902 -2.5705311527 -0.3217739846<br>
Ir -3.8654573782 1.8469514246 1.8554923917<br> Ir 1.5670295933 -3.3339618920 0.8315334703<br> Ir 2.9264610114 0.7456252827 3.6060829100<br> Ir 4.6686696348 3.3079370814 -0.3951406514<br>
Ir 2.3600168209 0.5652699932 -2.4238841555<br> Ir 2.7964432403 3.7841483475 1.3873952754<br> Ir 2.1824554618 1.3290380829 1.1396249881<br> Ir 2.2411093278 -0.9626476685 -0.2575536371<br>
Ir 2.2447464572 -3.2000361959 -1.7434100935<br> Ir -2.6471798898 2.0374106158 -2.4261015206<br> Ir -2.0679510956 2.2976083757 0.0651257099<br> Ir 0.3988514431 -3.4118255295 -3.5918675426<br>
Ir -0.2436328937 -1.9814342600 5.3556083289<br> Ir 1.0530507517 2.7049206195 3.1231513842<br> Ir 4.0707183860 -0.6260260654 1.6504830420<br> Ir 4.1256933553 0.2032606619 -4.1928807178<br>
Ir -0.3339456914 0.8308427340 1.8533889891<br> Ir 3.3047248467 -2.8393093690 2.7197357867<br> Ir 4.2542967469 0.8053244874 -0.5776302766<br> Ir -4.1894932815 0.8862555860 -0.6031549687<br>
Ir 1.5901923373 2.7686888519 -3.5021323513<br> Ir -1.9264406471 -0.1907049581 -1.3973385717<br> Ir -0.3211804983 -1.1284273675 -4.6891035172<br> Ir 0.3601978846 0.9538590134 -0.7687717170<br>
Ir 2.2414644048 3.0080179554 -1.0340441436<br>K_POINTS<br> 10<br> 0.1250000 0.1250000 0.1250000 1.00<br> 0.1250000 0.1250000 0.3750000 3.00<br> 0.1250000 0.1250000 0.6250000 3.00<br>
0.1250000 0.1250000 0.8750000 3.00<br> 0.1250000 0.3750000 0.3750000 3.00<br> 0.1250000 0.3750000 0.6250000 6.00<br> 0.1250000 0.3750000 0.8750000 6.00<br> 0.1250000 0.6250000 0.6250000 3.00<br>
0.3750000 0.3750000 0.3750000 1.00<br> 0.3750000 0.3750000 0.6250000 3.00<br><br><br></div>After that I did phonon calculation with following input file <br><br><br>phonons of Ir<br>restart_mode='restart',<br>
&inputph<br> tr2_ph=1.0d-14,<br> ldisp=.true.,<br> nq1=4, nq2=4, nq3=4<br> amass(1)=192.217,<br> prefix='PH',<br> outdir='/home/farid/Pictures/tmp',<br> fildyn='Ir.dyn',<br> /<br><br></div>
then I get following output<br><br><br><br> Program PHONON v.5.0 starts on 5Nov2013 at 12: 7: 3 <br><br> 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 <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br><br> Parallel version (MPI), running on 14 processors<br> R & G space division: proc/pool = 14<br>
<br> Ultrasoft (Vanderbilt) Pseudopotentials<br><br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1s, nr2s, nr3s values from input<br><br> IMPORTANT: XC functional enforced from input :<br>
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)<br> EXX-fraction = 0.00<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br>
<br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 1466 586 199 131148 33144 6583<br>
Max 1467 587 200 131149 33214 6586<br>
Sum 20535 8213 2795 1836077 464515 92183<br><br><br> Check: negative/imaginary core charge= -0.000019 0.000000<br><br> negative rho (up, down): 0.305E-04 0.000E+00<br><br><br>
Dynamical matrices for ( 4, 4, 4,) uniform grid of q-points<br> ( 36q-points):<br> N xq(1) xq(2) xq(3) <br> 1 0.000000000 0.000000000 0.000000000<br> 2 0.027777778 0.055555556 -0.027777778<br>
3 -0.055555556 -0.111111111 0.055555556<br> 4 -0.013888889 0.034722222 0.045138889<br> 5 0.013888889 0.090277778 0.017361111<br> 6 -0.069444444 -0.076388889 0.100694444<br> 7 -0.041666667 -0.020833333 0.072916667<br>
8 0.027777778 -0.069444444 -0.090277778<br> 9 0.055555556 -0.013888889 -0.118055556<br> 10 -0.027777778 -0.180555556 -0.034722222<br> 11 0.041666667 0.020833333 0.052083333<br> 12 0.069444444 0.076388889 0.024305556<br>
13 -0.013888889 -0.090277778 0.107638889<br> 14 0.013888889 -0.034722222 0.079861111<br> 15 0.027777778 0.055555556 0.097222222<br> 16 0.055555556 0.111111111 0.069444444<br> 17 -0.027777778 -0.055555556 0.152777778<br>
18 0.000000000 0.000000000 0.125000000<br> 19 0.069444444 -0.048611111 -0.038194444<br> 20 0.097222222 0.006944444 -0.065972222<br> 21 0.013888889 -0.159722222 0.017361111<br> 22 0.041666667 -0.104166667 -0.010416667<br>
23 0.055555556 -0.013888889 0.006944444<br> 24 0.083333333 0.041666667 -0.020833333<br> 25 0.000000000 -0.125000000 0.062500000<br> 26 0.027777778 -0.069444444 0.034722222<br> 27 -0.083333333 -0.041666667 -0.104166667<br>
28 -0.055555556 0.013888889 -0.131944444<br> 29 -0.138888889 -0.152777778 -0.048611111<br> 30 -0.097222222 -0.006944444 -0.059027778<br> 31 -0.069444444 0.048611111 -0.086805556<br> 32 -0.152777778 -0.118055556 -0.003472222<br>
33 -0.125000000 -0.062500000 -0.031250000<br> 34 -0.055555556 -0.111111111 -0.194444444<br> 35 -0.027777778 -0.055555556 -0.222222222<br> 36 -0.111111111 -0.222222222 -0.138888889<br><br>
Calculation of q = 0.0000000 0.0000000 0.0000000<br>
<br> <br><br> bravais-lattice index = 0<br> lattice parameter (alat) = 7.2560 a.u.<br> unit-cell volume = 27505.8024 (a.u.)^3<br>
number of atoms/cell = 55<br> number of atomic types = 1<br> kinetic-energy cut-off = 25.0000 Ry<br> charge density cut-off = 250.0000 Ry<br> convergence threshold = 1.0E-14<br>
beta = 0.7000<br> number of iterations used = 4<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)<br> EXX-fraction = 0.00<br><br><br>
celldm(1)= 7.25600 celldm(2)= 0.00000 celldm(3)= 0.00000<br> celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 4.0000 -1.0000 2.0000 ) <br>
a(2) = ( -4.0000 3.0000 2.0000 ) <br> a(3) = ( 1.0000 3.0000 -2.0000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 0.1667 0.0833 0.2083 ) <br>
b(2) = ( -0.0556 0.1389 0.1806 ) <br> b(3) = ( 0.1111 0.2222 -0.1111 ) <br><br><br> Atoms inside the unit cell: <br><br> Cartesian axes<br><br> site n. atom mass positions (alat units)<br>
1 Ir 192.2170 tau( 1) = ( -1.18452 -0.09181 0.75962 )<br> 2 Ir 192.2170 tau( 2) = ( 0.42109 0.15213 -1.28710 )<br> 3 Ir 192.2170 tau( 3) = ( 1.04589 -0.72931 0.03358 )<br>
4 Ir 192.2170 tau( 4) = ( 0.56578 -0.37688 1.24029 )<br> 5 Ir 192.2170 tau( 5) = ( 0.21322 -0.87529 0.87045 )<br> 6 Ir 192.2170 tau( 6) = ( -0.57966 0.20382 0.95982 )<br>
7 Ir 192.2170 tau( 7) = ( 0.39443 -0.27172 0.59331 )<br> 8 Ir 192.2170 tau( 8) = ( -0.49068 -0.63661 -0.74432 )<br> 9 Ir 192.2170 tau( 9) = ( -0.67702 -0.04171 -1.02792 )<br>
10 Ir 192.2170 tau(10) = ( -0.25511 -0.98130 0.36874 )<br> 11 Ir 192.2170 tau(11) = ( -1.07636 -0.34280 -0.53126 )<br> 12 Ir 192.2170 tau(12) = ( 0.10014 0.10408 1.13067 )<br>
13 Ir 192.2170 tau(13) = ( 1.18854 0.48895 0.46673 )<br> 14 Ir 192.2170 tau(14) = ( 0.60388 -0.44772 -1.02767 )<br> 15 Ir 192.2170 tau(15) = ( -0.79217 -0.39313 1.19449 )<br>
16 Ir 192.2170 tau(16) = ( -0.10427 0.83895 -0.47931 )<br> 17 Ir 192.2170 tau(17) = ( -0.08160 -0.95106 -0.28254 )<br> 18 Ir 192.2170 tau(18) = ( 1.07555 -0.35099 -0.54421 )<br>
19 Ir 192.2170 tau(19) = ( -1.26081 -0.37202 0.13295 )<br> 20 Ir 192.2170 tau(20) = ( -0.43485 -0.96038 1.04097 )<br> 21 Ir 192.2170 tau(21) = ( 1.07783 0.61620 -0.73013 )<br>
22 Ir 192.2170 tau(22) = ( -0.26374 -0.37046 0.77682 )<br> 23 Ir 192.2170 tau(23) = ( 0.07599 0.83652 0.17798 )<br> 24 Ir 192.2170 tau(24) = ( -0.84700 -0.69448 0.57571 )<br>
25 Ir 192.2170 tau(25) = ( -0.08483 -0.36730 0.10090 )<br> 26 Ir 192.2170 tau(26) = ( 0.10523 -0.32421 -0.56349 )<br> 27 Ir 192.2170 tau(27) = ( -0.41272 0.77721 0.65707 )<br>
28 Ir 192.2170 tau(28) = ( -0.10420 0.29593 -0.88958 )<br> 29 Ir 192.2170 tau(29) = ( -0.68092 -0.08025 0.29458 )<br> 30 Ir 192.2170 tau(30) = ( -0.68634 -0.66946 -0.08380 )<br>
31 Ir 192.2170 tau(31) = ( -1.00671 0.48101 0.48324 )<br> 32 Ir 192.2170 tau(32) = ( 0.40811 -0.86828 0.21656 )<br> 33 Ir 192.2170 tau(33) = ( 0.76216 0.19419 0.93916 )<br>
34 Ir 192.2170 tau(34) = ( 1.21589 0.86151 -0.10291 )<br> 35 Ir 192.2170 tau(35) = ( 0.61463 0.14722 -0.63127 )<br> 36 Ir 192.2170 tau(36) = ( 0.72830 0.98553 0.36133 )<br>
37 Ir 192.2170 tau(37) = ( 0.56839 0.34613 0.29680 )<br> 38 Ir 192.2170 tau(38) = ( 0.58367 -0.25071 -0.06708 )<br> 39 Ir 192.2170 tau(39) = ( 0.58461 -0.83341 -0.45405 )<br>
40 Ir 192.2170 tau(40) = ( -0.68942 0.53062 -0.63185 )<br> 41 Ir 192.2170 tau(41) = ( -0.53857 0.59838 0.01696 )<br> 42 Ir 192.2170 tau(42) = ( 0.10388 -0.88856 -0.93545 )<br>
43 Ir 192.2170 tau(43) = ( -0.06345 -0.51604 1.39480 )<br> 44 Ir 192.2170 tau(44) = ( 0.27425 0.70446 0.81338 )<br> 45 Ir 192.2170 tau(45) = ( 1.06016 -0.16304 0.42985 )<br>
46 Ir 192.2170 tau(46) = ( 1.07448 0.05294 -1.09198 )<br> 47 Ir 192.2170 tau(47) = ( -0.08697 0.21638 0.48269 )<br> 48 Ir 192.2170 tau(48) = ( 0.86067 -0.73946 0.70832 )<br>
49 Ir 192.2170 tau(49) = ( 1.10797 0.20974 -0.15044 )<br> 50 Ir 192.2170 tau(50) = ( -1.09110 0.23081 -0.15708 )<br> 51 Ir 192.2170 tau(51) = ( 0.41414 0.72107 -0.91208 )<br>
52 Ir 192.2170 tau(52) = ( -0.50172 -0.04967 -0.36392 )<br> 53 Ir 192.2170 tau(53) = ( -0.08365 -0.29388 -1.22121 )<br> 54 Ir 192.2170 tau(54) = ( 0.09381 0.24842 -0.20022 )<br>
55 Ir 192.2170 tau(55) = ( 0.58376 0.78340 -0.26930 )<br><br> Computing dynamical matrix for <br> q = ( 0.0000000 0.0000000 0.0000000 )<br><br> 2 Sym.Ops. (with q -> -q+G )<br>
<br><br> G cutoff = 333.4071 ( 131149 G-vectors) FFT grid: (180,200,144)<br> G cutoff = 133.3628 ( 33159 G-vectors) smooth grid: (108,125, 90)<br><br> number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0100<br>
<br> PseudoPot. # 1 for Ir read from file:<br> /home/farid/QE-5/espresso-5.0/pseudo/Ir.pbe-n-rrkjus.UPF<br> MD5 check sum: 03a0ee1dfff440a89eccce3a606b7527<br> Pseudo is Ultrasoft + core correction, Zval = 9.0<br>
Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1277 points, 3 beta functions with: <br> l(1) = 2<br> l(2) = 2<br> l(3) = 1<br>
Q(r) pseudized with 0 coefficients <br><br><br><br> Atomic displacements:<br> There are 165 irreducible representations<br><br> Representation 1 1 modes - To be done<br><br> Representation 2 1 modes - To be done<br>
<br> Representation 3 1 modes - To be done<br><br> Representation 4 1 modes - To be done<br><br> Representation 5 1 modes - To be done<br><br> Representation 6 1 modes - To be done<br>
<br> Representation 7 1 modes - To be done<br><br> Representation 8 1 modes - To be done<br><br> Representation 9 1 modes - To be done<br><br> Representation 10 1 modes - To be done<br>
<br> Representation 11 1 modes - To be done<br><br> Representation 12 1 modes - To be done<br><br> Representation 13 1 modes - To be done<br><br> Representation 14 1 modes - To be done<br>
<br> Representation 15 1 modes - To be done<br><br> Representation 16 1 modes - To be done<br><br> Representation 17 1 modes - To be done<br><br> Representation 18 1 modes - To be done<br>
<br> Representation 19 1 modes - To be done<br><br> Representation 20 1 modes - To be done<br><br> Representation 21 1 modes - To be done<br><br> Representation 22 1 modes - To be done<br>
<br> Representation 23 1 modes - To be done<br><br> Representation 24 1 modes - To be done<br><br> Representation 25 1 modes - To be done<br><br> Representation 26 1 modes - To be done<br>
<br> Representation 27 1 modes - To be done<br><br> Representation 28 1 modes - To be done<br><br> Representation 29 1 modes - To be done<br><br> Representation 30 1 modes - To be done<br>
<br> Representation 31 1 modes - To be done<br><br> Representation 32 1 modes - To be done<br><br> Representation 33 1 modes - To be done<br><br> Representation 34 1 modes - To be done<br>
<br> Representation 35 1 modes - To be done<br><br> Representation 36 1 modes - To be done<br><br> Representation 37 1 modes - To be done<br><br> Representation 38 1 modes - To be done<br>
<br> Representation 39 1 modes - To be done<br><br> Representation 40 1 modes - To be done<br><br> Representation 41 1 modes - To be done<br><br> Representation 42 1 modes - To be done<br>
<br> Representation 43 1 modes - To be done<br><br> Representation 44 1 modes - To be done<br><br> Representation 45 1 modes - To be done<br><br> Representation 46 1 modes - To be done<br>
<br> Representation 47 1 modes - To be done<br><br> Representation 48 1 modes - To be done<br><br> Representation 49 1 modes - To be done<br><br> Representation 50 1 modes - To be done<br>
<br> Representation 51 1 modes - To be done<br><br> Representation 52 1 modes - To be done<br><br> Representation 53 1 modes - To be done<br><br> Representation 54 1 modes - To be done<br>
<br> Representation 55 1 modes - To be done<br><br> Representation 56 1 modes - To be done<br><br> Representation 57 1 modes - To be done<br><br> Representation 58 1 modes - To be done<br>
<br> Representation 59 1 modes - To be done<br><br> Representation 60 1 modes - To be done<br><br> Representation 61 1 modes - To be done<br><br> Representation 62 1 modes - To be done<br>
<br> Representation 63 1 modes - To be done<br><br> Representation 64 1 modes - To be done<br><br> Representation 65 1 modes - To be done<br><br> Representation 66 1 modes - To be done<br>
<br> Representation 67 1 modes - To be done<br><br> Representation 68 1 modes - To be done<br><br> Representation 69 1 modes - To be done<br><br> Representation 70 1 modes - To be done<br>
<br> Representation 71 1 modes - To be done<br><br> Representation 72 1 modes - To be done<br><br> Representation 73 1 modes - To be done<br><br> Representation 74 1 modes - To be done<br>
<br> Representation 75 1 modes - To be done<br><br> Representation 76 1 modes - To be done<br><br> Representation 77 1 modes - To be done<br><br> Representation 78 1 modes - To be done<br>
<br> Representation 79 1 modes - To be done<br><br> Representation 80 1 modes - To be done<br><br> Representation 81 1 modes - To be done<br><br> Representation 82 1 modes - To be done<br>
<br> Representation 83 1 modes - To be done<br><br> Representation 84 1 modes - To be done<br><br> Representation 85 1 modes - To be done<br><br> Representation 86 1 modes - To be done<br>
<br> Representation 87 1 modes - To be done<br><br> Representation 88 1 modes - To be done<br><br> Representation 89 1 modes - To be done<br><br> Representation 90 1 modes - To be done<br>
<br> Representation 91 1 modes - To be done<br><br> Representation 92 1 modes - To be done<br><br> Representation 93 1 modes - To be done<br><br> Representation 94 1 modes - To be done<br>
<br> Representation 95 1 modes - To be done<br><br> Representation 96 1 modes - To be done<br><br> Representation 97 1 modes - To be done<br><br> Representation 98 1 modes - To be done<br>
<br> Representation 99 1 modes - To be done<br><br> Representation 100 1 modes - To be done<br><br> Representation 101 1 modes - To be done<br><br> Representation 102 1 modes - To be done<br>
<br> Representation 103 1 modes - To be done<br><br> Representation 104 1 modes - To be done<br><br> Representation 105 1 modes - To be done<br><br> Representation 106 1 modes - To be done<br>
<br> Representation 107 1 modes - To be done<br><br> Representation 108 1 modes - To be done<br><br> Representation 109 1 modes - To be done<br><br> Representation 110 1 modes - To be done<br>
<br> Representation 111 1 modes - To be done<br><br> Representation 112 1 modes - To be done<br><br> Representation 113 1 modes - To be done<br><br> Representation 114 1 modes - To be done<br>
<br> Representation 115 1 modes - To be done<br><br> Representation 116 1 modes - To be done<br><br> Representation 117 1 modes - To be done<br><br> Representation 118 1 modes - To be done<br>
<br> Representation 119 1 modes - To be done<br><br> Representation 120 1 modes - To be done<br><br> Representation 121 1 modes - To be done<br><br> Representation 122 1 modes - To be done<br>
<br> Representation 123 1 modes - To be done<br><br> Representation 124 1 modes - To be done<br><br> Representation 125 1 modes - To be done<br><br> Representation 126 1 modes - To be done<br>
<br> Representation 127 1 modes - To be done<br><br> Representation 128 1 modes - To be done<br><br> Representation 129 1 modes - To be done<br><br> Representation 130 1 modes - To be done<br>
<br> Representation 131 1 modes - To be done<br><br> Representation 132 1 modes - To be done<br><br> Representation 133 1 modes - To be done<br><br> Representation 134 1 modes - To be done<br>
<br> Representation 135 1 modes - To be done<br><br> Representation 136 1 modes - To be done<br><br> Representation 137 1 modes - To be done<br><br> Representation 138 1 modes - To be done<br>
<br> Representation 139 1 modes - To be done<br><br> Representation 140 1 modes - To be done<br><br> Representation 141 1 modes - To be done<br><br> Representation 142 1 modes - To be done<br>
<br> Representation 143 1 modes - To be done<br><br> Representation 144 1 modes - To be done<br><br> Representation 145 1 modes - To be done<br><br> Representation 146 1 modes - To be done<br>
<br> Representation 147 1 modes - To be done<br><br> Representation 148 1 modes - To be done<br><br> Representation 149 1 modes - To be done<br><br> Representation 150 1 modes - To be done<br>
<br> Representation 151 1 modes - To be done<br><br> Representation 152 1 modes - To be done<br><br> Representation 153 1 modes - To be done<br><br> Representation 154 1 modes - To be done<br>
<br> Representation 155 1 modes - To be done<br><br> Representation 156 1 modes - To be done<br><br> Representation 157 1 modes - To be done<br><br> Representation 158 1 modes - To be done<br>
<br> Representation 159 1 modes - To be done<br><br> Representation 160 1 modes - To be done<br><br> Representation 161 1 modes - To be done<br><br> Representation 162 1 modes - To be done<br>
<br> Representation 163 1 modes - To be done<br><br> Representation 164 1 modes - To be done<br><br> Representation 165 1 modes - To be done<br><br><br></div>As a result, computation of phonon was not perfect and job was not done. Any help will be appreciated.<br>
<br></div>All the best,<br><br></div>Farid<br><br><br clear="all"><br>-- <br>Dr. Farid Taherkhani <br><br>Assistant Professor <br><br>Department of Chemistry <br><br>Razi University <br><br>Kermanshah, Iran <br><br>Tel: +98-831-4274569 <br>
<br>Email: <a href="mailto:f.taherkhani@razi.ac.ir" target="_blank">f.taherkhani@razi.ac.ir</a>
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