mirror of https://gitlab.com/QEF/q-e.git
Example updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@3757 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
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|
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0.1270E+03 0.2072E-01
|
||||
0.1280E+03 0.1892E-01
|
||||
0.1290E+03 0.1717E-01
|
||||
0.1300E+03 0.1547E-01
|
||||
0.1310E+03 0.1382E-01
|
||||
0.1320E+03 0.1189E-01
|
||||
0.1330E+03 0.9535E-02
|
||||
0.1340E+03 0.7519E-02
|
||||
0.1350E+03 0.5843E-02
|
||||
0.1360E+03 0.4507E-02
|
||||
0.1370E+03 0.3511E-02
|
||||
0.1380E+03 0.2855E-02
|
||||
0.1390E+03 0.2538E-02
|
||||
0.1400E+03 0.2534E-02
|
||||
0.1410E+03 0.2592E-02
|
||||
0.1420E+03 0.2651E-02
|
||||
0.1430E+03 0.2711E-02
|
||||
0.1440E+03 0.2776E-02
|
||||
0.1450E+03 0.2875E-02
|
||||
0.1460E+03 0.2974E-02
|
||||
0.1470E+03 0.3076E-02
|
||||
0.1480E+03 0.3178E-02
|
||||
0.1490E+03 0.3282E-02
|
||||
0.1500E+03 0.3387E-02
|
||||
0.1510E+03 0.3493E-02
|
||||
0.1520E+03 0.3600E-02
|
||||
0.1530E+03 0.3709E-02
|
||||
0.1540E+03 0.3819E-02
|
||||
0.1550E+03 0.3930E-02
|
||||
0.1560E+03 0.4043E-02
|
||||
0.1570E+03 0.4157E-02
|
||||
0.1580E+03 0.4272E-02
|
||||
0.1590E+03 0.4388E-02
|
||||
0.1600E+03 0.4506E-02
|
||||
0.1610E+03 0.4625E-02
|
||||
0.1620E+03 0.4745E-02
|
||||
0.1630E+03 0.4866E-02
|
||||
0.1640E+03 0.4990E-02
|
||||
0.1650E+03 0.5171E-02
|
||||
0.1660E+03 0.5367E-02
|
||||
0.1670E+03 0.5579E-02
|
||||
0.1680E+03 0.5806E-02
|
||||
0.1690E+03 0.6048E-02
|
||||
0.1700E+03 0.6305E-02
|
||||
0.1710E+03 0.6577E-02
|
||||
0.1720E+03 0.6865E-02
|
||||
0.1730E+03 0.7168E-02
|
||||
0.1740E+03 0.7486E-02
|
||||
0.1750E+03 0.7819E-02
|
||||
0.1760E+03 0.8167E-02
|
||||
0.1770E+03 0.8531E-02
|
||||
0.1780E+03 0.8910E-02
|
||||
0.1790E+03 0.9304E-02
|
||||
0.1800E+03 0.9713E-02
|
||||
0.1810E+03 0.1014E-01
|
||||
0.1820E+03 0.1058E-01
|
||||
0.1830E+03 0.1103E-01
|
||||
0.1840E+03 0.1150E-01
|
||||
0.1850E+03 0.1199E-01
|
||||
0.1860E+03 0.1283E-01
|
||||
0.1870E+03 0.1416E-01
|
||||
0.1880E+03 0.1573E-01
|
||||
0.1890E+03 0.1754E-01
|
||||
0.1900E+03 0.1959E-01
|
||||
0.1910E+03 0.2187E-01
|
||||
0.1920E+03 0.2440E-01
|
||||
0.1930E+03 0.2716E-01
|
||||
0.1940E+03 0.3032E-01
|
||||
0.1950E+03 0.3372E-01
|
||||
0.1960E+03 0.3711E-01
|
||||
0.1970E+03 0.4046E-01
|
||||
0.1980E+03 0.4379E-01
|
||||
0.1990E+03 0.5223E-01
|
||||
0.2000E+03 0.5381E-01
|
||||
0.2010E+03 0.5124E-01
|
||||
0.2020E+03 0.4652E-01
|
||||
0.2030E+03 0.3965E-01
|
||||
0.2040E+03 0.3422E-01
|
||||
0.2050E+03 0.1470E-01
|
||||
0.2060E+03 0.7830E-02
|
||||
0.2070E+03 0.6566E-02
|
||||
0.2080E+03 0.5415E-02
|
||||
0.2090E+03 0.4376E-02
|
||||
0.2100E+03 0.3450E-02
|
||||
0.2110E+03 0.2636E-02
|
||||
0.2120E+03 0.1934E-02
|
||||
0.2130E+03 0.1344E-02
|
||||
0.2140E+03 0.8672E-03
|
||||
0.2150E+03 0.5023E-03
|
||||
0.2160E+03 0.2497E-03
|
||||
0.2170E+03 0.1047E-03
|
||||
0.2180E+03 0.2489E-04
|
||||
0.1960E+03 0.3709E-01
|
||||
0.1970E+03 0.4043E-01
|
||||
0.1980E+03 0.4374E-01
|
||||
0.1990E+03 0.5218E-01
|
||||
0.2000E+03 0.5389E-01
|
||||
0.2010E+03 0.5137E-01
|
||||
0.2020E+03 0.4664E-01
|
||||
0.2030E+03 0.3971E-01
|
||||
0.2040E+03 0.3467E-01
|
||||
0.2050E+03 0.1165E-01
|
||||
0.2060E+03 0.7803E-02
|
||||
0.2070E+03 0.6539E-02
|
||||
0.2080E+03 0.5387E-02
|
||||
0.2090E+03 0.4349E-02
|
||||
0.2100E+03 0.3423E-02
|
||||
0.2110E+03 0.2610E-02
|
||||
0.2120E+03 0.1911E-02
|
||||
0.2130E+03 0.1324E-02
|
||||
0.2140E+03 0.8498E-03
|
||||
0.2150E+03 0.4888E-03
|
||||
0.2160E+03 0.2407E-03
|
||||
0.2170E+03 0.9970E-04
|
||||
0.2180E+03 0.2243E-04
|
||||
0.2190E+03 0.0000E+00
|
||||
0.2200E+03 0.0000E+00
|
||||
0.2210E+03 0.0000E+00
|
||||
|
|
@ -343,73 +343,73 @@
|
|||
0.3420E+03 0.0000E+00
|
||||
0.3430E+03 0.0000E+00
|
||||
0.3440E+03 0.0000E+00
|
||||
0.3450E+03 0.3792E-02
|
||||
0.3460E+03 0.1593E-01
|
||||
0.3470E+03 0.3643E-01
|
||||
0.3480E+03 0.1299E+00
|
||||
0.3490E+03 0.1019E+00
|
||||
0.3500E+03 0.8496E-01
|
||||
0.3510E+03 0.7822E-01
|
||||
0.3450E+03 0.3728E-02
|
||||
0.3460E+03 0.1582E-01
|
||||
0.3470E+03 0.3629E-01
|
||||
0.3480E+03 0.1282E+00
|
||||
0.3490E+03 0.1026E+00
|
||||
0.3500E+03 0.8500E-01
|
||||
0.3510E+03 0.7821E-01
|
||||
0.3520E+03 0.8076E-01
|
||||
0.3530E+03 0.8311E-01
|
||||
0.3540E+03 0.8544E-01
|
||||
0.3530E+03 0.8310E-01
|
||||
0.3540E+03 0.8543E-01
|
||||
0.3550E+03 0.8775E-01
|
||||
0.3560E+03 0.9005E-01
|
||||
0.3570E+03 0.9233E-01
|
||||
0.3580E+03 0.1048E+00
|
||||
0.3560E+03 0.9004E-01
|
||||
0.3570E+03 0.9232E-01
|
||||
0.3580E+03 0.1047E+00
|
||||
0.3590E+03 0.1112E+00
|
||||
0.3600E+03 0.1051E+00
|
||||
0.3610E+03 0.2324E+00
|
||||
0.3600E+03 0.1052E+00
|
||||
0.3610E+03 0.2328E+00
|
||||
0.3620E+03 0.1203E+00
|
||||
0.3630E+03 0.9774E-01
|
||||
0.3640E+03 0.7453E-01
|
||||
0.3650E+03 0.5431E-01
|
||||
0.3660E+03 0.4736E-01
|
||||
0.3670E+03 0.4216E-01
|
||||
0.3680E+03 0.3747E-01
|
||||
0.3630E+03 0.9784E-01
|
||||
0.3640E+03 0.7464E-01
|
||||
0.3650E+03 0.5436E-01
|
||||
0.3660E+03 0.4738E-01
|
||||
0.3670E+03 0.4217E-01
|
||||
0.3680E+03 0.3748E-01
|
||||
0.3690E+03 0.3293E-01
|
||||
0.3700E+03 0.2836E-01
|
||||
0.3710E+03 0.2437E-01
|
||||
0.3720E+03 0.2393E-01
|
||||
0.3730E+03 0.2434E-01
|
||||
0.3740E+03 0.2561E-01
|
||||
0.3750E+03 0.2774E-01
|
||||
0.3760E+03 0.3086E-01
|
||||
0.3770E+03 0.3662E-01
|
||||
0.3780E+03 0.5897E-01
|
||||
0.3790E+03 0.4301E-01
|
||||
0.3800E+03 0.3904E-01
|
||||
0.3810E+03 0.3651E-01
|
||||
0.3820E+03 0.3471E-01
|
||||
0.3830E+03 0.3297E-01
|
||||
0.3840E+03 0.3141E-01
|
||||
0.3850E+03 0.3005E-01
|
||||
0.3860E+03 0.2884E-01
|
||||
0.3870E+03 0.2770E-01
|
||||
0.3880E+03 0.2664E-01
|
||||
0.3890E+03 0.2564E-01
|
||||
0.3900E+03 0.2472E-01
|
||||
0.3910E+03 0.2386E-01
|
||||
0.3920E+03 0.2308E-01
|
||||
0.3930E+03 0.2236E-01
|
||||
0.3940E+03 0.2145E-01
|
||||
0.3950E+03 0.2046E-01
|
||||
0.3960E+03 0.2018E-01
|
||||
0.3970E+03 0.2179E-01
|
||||
0.3980E+03 0.2237E-01
|
||||
0.3990E+03 0.2090E-01
|
||||
0.4000E+03 0.1776E-01
|
||||
0.4010E+03 0.1628E-01
|
||||
0.4020E+03 0.1487E-01
|
||||
0.4030E+03 0.1353E-01
|
||||
0.4040E+03 0.1226E-01
|
||||
0.4050E+03 0.1105E-01
|
||||
0.4060E+03 0.9914E-02
|
||||
0.4070E+03 0.8842E-02
|
||||
0.4080E+03 0.7848E-02
|
||||
0.4090E+03 0.6959E-02
|
||||
0.4100E+03 0.7556E-02
|
||||
0.4110E+03 0.5710E-02
|
||||
0.4120E+03 0.3143E-02
|
||||
0.4130E+03 0.2972E-03
|
||||
0.3710E+03 0.2435E-01
|
||||
0.3720E+03 0.2390E-01
|
||||
0.3730E+03 0.2431E-01
|
||||
0.3740E+03 0.2557E-01
|
||||
0.3750E+03 0.2770E-01
|
||||
0.3760E+03 0.3080E-01
|
||||
0.3770E+03 0.3653E-01
|
||||
0.3780E+03 0.5937E-01
|
||||
0.3790E+03 0.4307E-01
|
||||
0.3800E+03 0.3908E-01
|
||||
0.3810E+03 0.3654E-01
|
||||
0.3820E+03 0.3474E-01
|
||||
0.3830E+03 0.3300E-01
|
||||
0.3840E+03 0.3144E-01
|
||||
0.3850E+03 0.3007E-01
|
||||
0.3860E+03 0.2886E-01
|
||||
0.3870E+03 0.2772E-01
|
||||
0.3880E+03 0.2666E-01
|
||||
0.3890E+03 0.2566E-01
|
||||
0.3900E+03 0.2474E-01
|
||||
0.3910E+03 0.2388E-01
|
||||
0.3920E+03 0.2309E-01
|
||||
0.3930E+03 0.2238E-01
|
||||
0.3940E+03 0.2147E-01
|
||||
0.3950E+03 0.2048E-01
|
||||
0.3960E+03 0.2017E-01
|
||||
0.3970E+03 0.2178E-01
|
||||
0.3980E+03 0.2238E-01
|
||||
0.3990E+03 0.2093E-01
|
||||
0.4000E+03 0.1778E-01
|
||||
0.4010E+03 0.1630E-01
|
||||
0.4020E+03 0.1489E-01
|
||||
0.4030E+03 0.1355E-01
|
||||
0.4040E+03 0.1227E-01
|
||||
0.4050E+03 0.1107E-01
|
||||
0.4060E+03 0.9927E-02
|
||||
0.4070E+03 0.8854E-02
|
||||
0.4080E+03 0.7859E-02
|
||||
0.4090E+03 0.6968E-02
|
||||
0.4100E+03 0.7566E-02
|
||||
0.4110E+03 0.5725E-02
|
||||
0.4120E+03 0.3158E-02
|
||||
0.4130E+03 0.3094E-03
|
||||
0.4140E+03 0.0000E+00
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
|
||||
Program PWSCF v.3.2 starts ...
|
||||
Today is 8Nov2006 at 2:45:51
|
||||
Today is 7Feb2007 at 2:50:52
|
||||
|
||||
Ultrasoft (Vanderbilt) Pseudopotentials
|
||||
|
||||
|
|
@ -69,7 +69,7 @@
|
|||
starting charge 7.99774, renormalised to 8.00000
|
||||
Starting wfc are atomic
|
||||
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -83,7 +83,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.29E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
|
||||
total energy = -16.97447610 Ry
|
||||
Harris-Foulkes estimate = -17.34131276 Ry
|
||||
|
|
@ -93,7 +93,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.31E-04, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -16.98707449 Ry
|
||||
Harris-Foulkes estimate = -16.99005551 Ry
|
||||
|
|
@ -103,7 +103,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.29E-05, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.40 secs
|
||||
total cpu time spent up to now is 0.35 secs
|
||||
|
||||
total energy = -16.98874611 Ry
|
||||
Harris-Foulkes estimate = -16.98877171 Ry
|
||||
|
|
@ -113,7 +113,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.04E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.45 secs
|
||||
total cpu time spent up to now is 0.40 secs
|
||||
|
||||
total energy = -16.98877154 Ry
|
||||
Harris-Foulkes estimate = -16.98878274 Ry
|
||||
|
|
@ -123,7 +123,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.28E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.51 secs
|
||||
total cpu time spent up to now is 0.46 secs
|
||||
|
||||
total energy = -16.98877651 Ry
|
||||
Harris-Foulkes estimate = -16.98877710 Ry
|
||||
|
|
@ -133,7 +133,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.24E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.57 secs
|
||||
total cpu time spent up to now is 0.52 secs
|
||||
|
||||
total energy = -16.98877678 Ry
|
||||
Harris-Foulkes estimate = -16.98877679 Ry
|
||||
|
|
@ -143,7 +143,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.82E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.63 secs
|
||||
total cpu time spent up to now is 0.58 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -186,45 +186,46 @@
|
|||
|
||||
Writing output data file alas.save
|
||||
|
||||
PWSCF : 0.72s CPU time, 0.83s wall time
|
||||
PWSCF : 0.63s CPU time, 2.20s wall time
|
||||
|
||||
init_run : 0.17s CPU
|
||||
electrons : 0.44s CPU
|
||||
forces : 0.00s CPU
|
||||
init_run : 0.15s CPU
|
||||
electrons : 0.42s CPU
|
||||
forces : 0.01s CPU
|
||||
stress : 0.03s CPU
|
||||
|
||||
|
||||
electrons : 0.44s CPU
|
||||
c_bands : 0.29s CPU ( 8 calls, 0.036 s avg)
|
||||
sum_band : 0.08s CPU ( 8 calls, 0.010 s avg)
|
||||
v_of_rho : 0.02s CPU ( 8 calls, 0.003 s avg)
|
||||
v_h : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
v_xc : 0.02s CPU ( 8 calls, 0.003 s avg)
|
||||
mix_rho : 0.02s CPU ( 8 calls, 0.002 s avg)
|
||||
electrons : 0.42s CPU
|
||||
c_bands : 0.28s CPU ( 8 calls, 0.035 s avg)
|
||||
sum_band : 0.07s CPU ( 8 calls, 0.009 s avg)
|
||||
v_of_rho : 0.03s CPU ( 8 calls, 0.004 s avg)
|
||||
v_h : 0.02s CPU ( 8 calls, 0.003 s avg)
|
||||
v_xc : 0.01s CPU ( 8 calls, 0.001 s avg)
|
||||
mix_rho : 0.01s CPU ( 8 calls, 0.001 s avg)
|
||||
|
||||
c_bands : 0.29s CPU ( 8 calls, 0.036 s avg)
|
||||
init_us_2 : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
cegterg : 0.29s CPU ( 16 calls, 0.018 s avg)
|
||||
c_bands : 0.28s CPU ( 8 calls, 0.035 s avg)
|
||||
init_us_2 : 0.01s CPU ( 38 calls, 0.000 s avg)
|
||||
cegterg : 0.27s CPU ( 16 calls, 0.017 s avg)
|
||||
|
||||
sum_band : 0.08s CPU ( 8 calls, 0.010 s avg)
|
||||
sum_band : 0.07s CPU ( 8 calls, 0.009 s avg)
|
||||
|
||||
wfcrot : 0.05s CPU ( 2 calls, 0.025 s avg)
|
||||
cegterg : 0.29s CPU ( 16 calls, 0.018 s avg)
|
||||
h_psi : 0.31s CPU ( 49 calls, 0.006 s avg)
|
||||
wfcrot : 0.04s CPU ( 2 calls, 0.020 s avg)
|
||||
cegterg : 0.27s CPU ( 16 calls, 0.017 s avg)
|
||||
h_psi : 0.29s CPU ( 49 calls, 0.006 s avg)
|
||||
g_psi : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
diaghg : 0.02s CPU ( 45 calls, 0.000 s avg)
|
||||
overlap : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
diaghg : 0.00s CPU ( 45 calls, 0.000 s avg)
|
||||
update : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
last : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
last : 0.02s CPU ( 16 calls, 0.001 s avg)
|
||||
|
||||
h_psi : 0.31s CPU ( 49 calls, 0.006 s avg)
|
||||
h_psi : 0.29s CPU ( 49 calls, 0.006 s avg)
|
||||
init : 0.00s CPU ( 49 calls, 0.000 s avg)
|
||||
firstfft : 0.11s CPU ( 200 calls, 0.001 s avg)
|
||||
secondfft : 0.19s CPU ( 200 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.01s CPU ( 49 calls, 0.000 s avg)
|
||||
firstfft : 0.14s CPU ( 200 calls, 0.001 s avg)
|
||||
secondfft : 0.15s CPU ( 200 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.00s CPU ( 49 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
ccalbec : 0.00s CPU ( 53 calls, 0.000 s avg)
|
||||
cft3 : 0.02s CPU ( 30 calls, 0.001 s avg)
|
||||
cft3s : 0.36s CPU ( 464 calls, 0.001 s avg)
|
||||
cft3 : 0.04s CPU ( 30 calls, 0.001 s avg)
|
||||
cft3s : 0.32s CPU ( 464 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 54 calls, 0.000 s avg)
|
||||
|
||||
|
|
|
|||
|
|
@ -2,22 +2,22 @@
|
|||
|
||||
q = 0.0000 0.0000 0.0000
|
||||
**************************************************************************
|
||||
omega( 1) = 0.000000 [THz] = -0.000008 [cm-1]
|
||||
( 0.058768 0.000000 0.350933 0.000000 0.611058 0.000000 )
|
||||
( 0.058768 0.000000 0.350933 0.000000 0.611058 0.000000 )
|
||||
omega( 2) = 0.000000 [THz] = -0.000006 [cm-1]
|
||||
( -0.703322 0.000000 0.066987 0.000000 0.029170 0.000000 )
|
||||
( -0.703322 0.000000 0.066987 0.000000 0.029170 0.000000 )
|
||||
omega( 3) = 0.000000 [THz] = 0.000001 [cm-1]
|
||||
( 0.043411 0.000000 0.610212 0.000000 -0.354622 0.000000 )
|
||||
( 0.043411 0.000000 0.610212 0.000000 -0.354622 0.000000 )
|
||||
omega( 4) = 11.258234 [THz] = 375.536750 [cm-1]
|
||||
( 0.384102 0.000000 -0.384102 0.000000 -0.768205 0.000000 )
|
||||
( -0.138318 0.000000 0.138318 0.000000 0.276637 0.000000 )
|
||||
omega( 5) = 11.258234 [THz] = 375.536750 [cm-1]
|
||||
( -0.665285 0.000000 -0.665285 0.000000 0.000000 0.000000 )
|
||||
( 0.239574 0.000000 0.239574 0.000000 0.000000 0.000000 )
|
||||
omega( 6) = 12.308681 [THz] = 410.576126 [cm-1]
|
||||
omega( 1) = 0.000000 [THz] = 0.000004 [cm-1]
|
||||
( -0.163737 0.000000 0.670426 0.000000 -0.154011 0.000000 )
|
||||
( -0.163737 0.000000 0.670426 0.000000 -0.154011 0.000000 )
|
||||
omega( 2) = 0.000000 [THz] = 0.000005 [cm-1]
|
||||
( 0.685808 0.000000 0.146794 0.000000 -0.090105 0.000000 )
|
||||
( 0.685808 0.000000 0.146794 0.000000 -0.090105 0.000000 )
|
||||
omega( 3) = 0.000000 [THz] = 0.000009 [cm-1]
|
||||
( 0.053458 0.000000 0.170237 0.000000 0.684223 0.000000 )
|
||||
( 0.053458 0.000000 0.170237 0.000000 0.684223 0.000000 )
|
||||
omega( 4) = 11.258231 [THz] = 375.536675 [cm-1]
|
||||
( -0.207432 0.000000 -0.744289 0.000000 -0.536856 0.000000 )
|
||||
( 0.074698 0.000000 0.268024 0.000000 0.193326 0.000000 )
|
||||
omega( 5) = 11.258231 [THz] = 375.536675 [cm-1]
|
||||
( 0.739669 0.000000 0.190193 0.000000 -0.549476 0.000000 )
|
||||
( -0.266361 0.000000 -0.068490 0.000000 0.197871 0.000000 )
|
||||
omega( 6) = 12.308679 [THz] = 410.576074 [cm-1]
|
||||
( -0.543203 0.000000 0.543203 0.000000 -0.543203 0.000000 )
|
||||
( 0.195612 0.000000 -0.195612 0.000000 0.195612 0.000000 )
|
||||
**************************************************************************
|
||||
|
|
@ -25,344 +25,344 @@
|
|||
|
||||
q = -0.1667 0.1667 -0.1667
|
||||
**************************************************************************
|
||||
omega( 1) = 1.296781 [THz] = 43.256259 [cm-1]
|
||||
( 0.329888 0.219810 0.503669 0.230312 0.173781 0.010502 )
|
||||
( 0.346558 0.201847 0.522695 0.201847 0.176137 0.000000 )
|
||||
omega( 2) = 1.296781 [THz] = 43.256259 [cm-1]
|
||||
( -0.405638 -0.088136 0.140306 -0.055144 0.545943 0.032993 )
|
||||
( -0.415020 -0.064250 0.138325 -0.064250 0.553344 0.000000 )
|
||||
omega( 3) = 3.226653 [THz] = 107.630269 [cm-1]
|
||||
( -0.317355 -0.219755 0.317355 0.219755 -0.317355 -0.219755 )
|
||||
( -0.429333 0.000000 0.429333 0.000000 -0.429333 0.000000 )
|
||||
omega( 4) = 11.117858 [THz] = 370.854279 [cm-1]
|
||||
( -0.532753 -0.156858 -0.718501 -0.168084 -0.185748 -0.011225 )
|
||||
( 0.192650 0.044292 0.258886 0.044292 0.066236 0.000000 )
|
||||
omega( 5) = 11.117858 [THz] = 370.854279 [cm-1]
|
||||
( 0.528489 0.063019 -0.216525 0.017996 -0.745015 -0.045023 )
|
||||
( -0.189121 -0.011043 0.076543 -0.011043 0.265664 0.000000 )
|
||||
omega( 6) = 12.264397 [THz] = 409.098983 [cm-1]
|
||||
( -0.451580 -0.312700 0.451580 0.312700 -0.451580 -0.312700 )
|
||||
( 0.177841 0.000000 -0.177841 0.000000 0.177841 0.000000 )
|
||||
omega( 1) = 1.293969 [THz] = 43.162436 [cm-1]
|
||||
( -0.216401 -0.005330 0.351044 0.028944 0.567445 0.034274 )
|
||||
( -0.218898 0.007818 0.356334 0.007818 0.575232 0.000000 )
|
||||
omega( 2) = 1.293969 [THz] = 43.162436 [cm-1]
|
||||
( -0.524306 -0.087425 -0.445526 -0.082666 0.078779 0.004758 )
|
||||
( -0.534902 -0.056316 -0.455042 -0.056316 0.079860 0.000000 )
|
||||
omega( 3) = 3.225037 [THz] = 107.576364 [cm-1]
|
||||
( 0.317320 0.219760 -0.317320 -0.219760 0.317320 0.219760 )
|
||||
( 0.429356 0.000000 -0.429356 0.000000 0.429356 0.000000 )
|
||||
omega( 4) = 11.117940 [THz] = 370.857022 [cm-1]
|
||||
( 0.607099 -0.033751 0.711471 -0.027447 0.104372 0.006304 )
|
||||
( -0.214937 0.025016 -0.252149 0.025016 -0.037212 0.000000 )
|
||||
omega( 5) = 11.117940 [THz] = 370.857022 [cm-1]
|
||||
( 0.470811 0.018775 -0.289899 -0.027172 -0.760710 -0.045947 )
|
||||
( -0.167651 0.003432 0.103565 0.003432 0.271215 0.000000 )
|
||||
omega( 6) = 12.264615 [THz] = 409.106249 [cm-1]
|
||||
( -0.451565 -0.312732 0.451565 0.312732 -0.451565 -0.312732 )
|
||||
( 0.177822 0.000000 -0.177822 0.000000 0.177822 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = -0.3333 0.3333 -0.3333
|
||||
**************************************************************************
|
||||
omega( 1) = 1.990228 [THz] = 66.387315 [cm-1]
|
||||
( -0.457411 -0.243546 -0.391163 -0.240493 0.066249 0.003053 )
|
||||
( -0.483577 -0.229558 -0.415071 -0.229558 0.068506 0.000000 )
|
||||
omega( 2) = 1.990228 [THz] = 66.387315 [cm-1]
|
||||
( -0.231825 0.015473 0.331602 0.041441 0.563427 0.025967 )
|
||||
( -0.238480 0.026992 0.344145 0.026992 0.582625 0.000000 )
|
||||
omega( 3) = 5.554454 [THz] = 185.277872 [cm-1]
|
||||
( -0.061121 -0.295251 0.061121 0.295251 -0.061121 -0.295251 )
|
||||
( -0.492366 0.000000 0.492366 0.000000 -0.492366 0.000000 )
|
||||
omega( 4) = 10.937430 [THz] = 364.835812 [cm-1]
|
||||
( -0.179894 0.055561 -0.737426 0.029865 -0.557532 -0.025696 )
|
||||
( 0.061755 -0.022236 0.256323 -0.022236 0.194568 0.000000 )
|
||||
omega( 5) = 10.937430 [THz] = 364.835812 [cm-1]
|
||||
( 0.746938 -0.032574 0.215596 -0.057062 -0.531342 -0.024489 )
|
||||
( -0.259592 0.023332 -0.074164 0.023332 0.185429 0.000000 )
|
||||
omega( 6) = 11.909040 [THz] = 397.245472 [cm-1]
|
||||
( -0.114292 -0.552099 0.114292 0.552099 -0.114292 -0.552099 )
|
||||
( 0.124330 0.000000 -0.124330 0.000000 0.124330 0.000000 )
|
||||
omega( 1) = 1.987148 [THz] = 66.284558 [cm-1]
|
||||
( 0.156213 -0.452691 0.219157 -0.449787 0.062944 0.002903 )
|
||||
( 0.139688 -0.474693 0.204795 -0.474693 0.065107 0.000000 )
|
||||
omega( 2) = 1.987148 [THz] = 66.284558 [cm-1]
|
||||
( -0.302816 0.037384 0.260904 0.063385 0.563720 0.026000 )
|
||||
( -0.310780 0.053003 0.272316 0.053003 0.583096 0.000000 )
|
||||
omega( 3) = 5.552953 [THz] = 185.227818 [cm-1]
|
||||
( 0.061093 0.295172 -0.061093 -0.295172 0.061093 0.295172 )
|
||||
( 0.492417 0.000000 -0.492417 0.000000 0.492417 0.000000 )
|
||||
omega( 4) = 10.937644 [THz] = 364.842956 [cm-1]
|
||||
( -0.547529 -0.382177 -0.547529 -0.382177 0.000000 0.000000 )
|
||||
( 0.196754 0.124260 0.196754 0.124260 0.000000 0.000000 )
|
||||
omega( 5) = 10.937644 [THz] = 364.842956 [cm-1]
|
||||
( -0.385098 -0.017762 0.385098 0.017762 0.770195 0.035524 )
|
||||
( 0.134354 0.000000 -0.134354 0.000000 -0.268707 0.000000 )
|
||||
omega( 6) = 11.909359 [THz] = 397.256105 [cm-1]
|
||||
( 0.114273 0.552113 -0.114273 -0.552113 0.114273 0.552113 )
|
||||
( -0.124285 0.000000 0.124285 0.000000 -0.124285 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.5000 -0.5000 0.5000
|
||||
**************************************************************************
|
||||
omega( 1) = 2.011280 [THz] = 67.089527 [cm-1]
|
||||
( -0.234811 0.000000 0.328846 0.000000 0.563656 0.000000 )
|
||||
( -0.243917 0.000000 0.341600 0.000000 0.585517 0.000000 )
|
||||
omega( 2) = 2.011280 [THz] = 67.089527 [cm-1]
|
||||
( -0.515286 0.000000 -0.460995 0.000000 0.054291 0.000000 )
|
||||
( -0.535271 0.000000 -0.478874 0.000000 0.056397 0.000000 )
|
||||
omega( 3) = 6.493348 [THz] = 216.596221 [cm-1]
|
||||
( 0.141668 0.000000 -0.141668 0.000000 0.141668 0.000000 )
|
||||
( -0.559699 0.000000 0.559699 0.000000 -0.559699 0.000000 )
|
||||
omega( 4) = 10.939974 [THz] = 364.920676 [cm-1]
|
||||
( -0.770996 0.000000 -0.362416 0.000000 0.408580 0.000000 )
|
||||
( 0.267276 0.000000 0.125636 0.000000 -0.141640 0.000000 )
|
||||
omega( 5) = 10.939974 [THz] = 364.920676 [cm-1]
|
||||
( 0.026653 0.000000 0.681029 0.000000 0.654375 0.000000 )
|
||||
( -0.009240 0.000000 -0.236087 0.000000 -0.226848 0.000000 )
|
||||
omega( 6) = 11.550829 [THz] = 385.296730 [cm-1]
|
||||
( 0.574967 0.000000 -0.574967 0.000000 0.574967 0.000000 )
|
||||
( 0.052407 0.000000 -0.052407 0.000000 0.052407 0.000000 )
|
||||
omega( 1) = 2.009121 [THz] = 67.017512 [cm-1]
|
||||
( 0.471636 0.000000 -0.035481 0.000000 -0.507117 0.000000 )
|
||||
( 0.490043 0.000000 -0.036865 0.000000 -0.526908 0.000000 )
|
||||
omega( 2) = 2.009121 [THz] = 67.017512 [cm-1]
|
||||
( 0.313269 0.000000 0.565083 0.000000 0.251815 0.000000 )
|
||||
( 0.325495 0.000000 0.587137 0.000000 0.261642 0.000000 )
|
||||
omega( 3) = 6.491893 [THz] = 216.547676 [cm-1]
|
||||
( 0.141623 0.000000 -0.141623 0.000000 0.141623 0.000000 )
|
||||
( -0.559711 0.000000 0.559711 0.000000 -0.559711 0.000000 )
|
||||
omega( 4) = 10.940179 [THz] = 364.927515 [cm-1]
|
||||
( -0.701114 0.000000 -0.071790 0.000000 0.629323 0.000000 )
|
||||
( 0.242993 0.000000 0.024881 0.000000 -0.218112 0.000000 )
|
||||
omega( 5) = 10.940179 [THz] = 364.927515 [cm-1]
|
||||
( -0.321892 0.000000 -0.768128 0.000000 -0.446236 0.000000 )
|
||||
( 0.111562 0.000000 0.266219 0.000000 0.154658 0.000000 )
|
||||
omega( 6) = 11.551303 [THz] = 385.312539 [cm-1]
|
||||
( 0.574968 0.000000 -0.574968 0.000000 0.574968 0.000000 )
|
||||
( 0.052390 0.000000 -0.052390 0.000000 0.052390 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.0000 0.3333 0.0000
|
||||
**************************************************************************
|
||||
omega( 1) = 1.791363 [THz] = 59.753841 [cm-1]
|
||||
( 0.073712 0.289167 0.000000 0.000000 0.535165 -0.348442 )
|
||||
( -0.088234 0.016103 0.000000 0.000000 0.703627 0.000000 )
|
||||
omega( 2) = 1.791363 [THz] = 59.753841 [cm-1]
|
||||
( -0.508159 0.386765 0.000000 0.000000 -0.247520 -0.166689 )
|
||||
( -0.692194 0.126329 0.000000 0.000000 -0.089691 0.000000 )
|
||||
omega( 3) = 3.293915 [THz] = 109.873914 [cm-1]
|
||||
( 0.000000 0.000000 0.638067 -0.168609 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.725018 0.196955 0.000000 0.000000 )
|
||||
omega( 4) = 10.964454 [THz] = 365.737241 [cm-1]
|
||||
( 0.495110 0.010131 0.000000 0.000000 0.765545 -0.234905 )
|
||||
( -0.164651 0.024385 0.000000 0.000000 -0.292949 0.000000 )
|
||||
omega( 5) = 10.964454 [THz] = 365.737241 [cm-1]
|
||||
( 0.499959 -0.625524 0.000000 0.000000 -0.172645 0.464145 )
|
||||
( -0.289788 0.042918 0.000000 0.000000 0.166447 0.000000 )
|
||||
omega( 6) = 12.384316 [THz] = 413.099060 [cm-1]
|
||||
( 0.000000 0.000000 -0.105260 0.947605 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.178716 -0.242951 0.000000 0.000000 )
|
||||
omega( 1) = 1.787341 [THz] = 59.619666 [cm-1]
|
||||
( 0.117315 0.322180 0.000000 0.000000 0.520247 -0.329444 )
|
||||
( -0.065023 0.071587 0.000000 0.000000 0.702776 0.000000 )
|
||||
omega( 2) = 1.787341 [THz] = 59.619666 [cm-1]
|
||||
( -0.155149 0.595919 0.000000 0.000000 -0.342608 -0.013506 )
|
||||
( -0.472518 0.520213 0.000000 0.000000 -0.096709 0.000000 )
|
||||
omega( 3) = 3.293357 [THz] = 109.855288 [cm-1]
|
||||
( 0.000000 0.000000 -0.634591 0.181079 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -0.728782 -0.182706 0.000000 0.000000 )
|
||||
omega( 4) = 10.964587 [THz] = 365.741678 [cm-1]
|
||||
( -0.695486 -0.615742 0.000000 0.000000 -0.140495 -0.062801 )
|
||||
( 0.114392 0.277675 0.000000 0.000000 0.152610 0.000000 )
|
||||
omega( 5) = 10.964587 [THz] = 365.741678 [cm-1]
|
||||
( 0.147574 -0.043642 0.000000 0.000000 -0.770904 0.518215 )
|
||||
( -0.058130 -0.141105 0.000000 0.000000 0.300315 0.000000 )
|
||||
omega( 6) = 12.384434 [THz] = 413.102986 [cm-1]
|
||||
( 0.000000 0.000000 -0.346675 0.888185 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.235425 -0.188465 0.000000 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = -0.1667 0.5000 -0.1667
|
||||
**************************************************************************
|
||||
omega( 1) = 2.312556 [THz] = 77.139088 [cm-1]
|
||||
( 0.295656 -0.399240 0.000000 0.000000 -0.295656 0.399240 )
|
||||
( 0.503185 0.000000 0.000000 0.000000 -0.503185 0.000000 )
|
||||
omega( 2) = 2.839429 [THz] = 94.713796 [cm-1]
|
||||
( 0.409858 0.068148 0.351972 -0.086999 0.409858 0.068148 )
|
||||
( 0.426293 0.000000 0.362160 0.169352 0.426293 0.000000 )
|
||||
omega( 3) = 4.917606 [THz] = 164.034756 [cm-1]
|
||||
( -0.135000 -0.208166 0.426756 0.161292 -0.135000 -0.208166 )
|
||||
( -0.318086 0.000000 0.594540 0.336026 -0.318086 0.000000 )
|
||||
omega( 4) = 10.713803 [THz] = 357.376379 [cm-1]
|
||||
( -0.396504 0.535420 0.000000 0.000000 0.396504 -0.535420 )
|
||||
( 0.236875 0.000000 0.000000 0.000000 -0.236875 0.000000 )
|
||||
omega( 5) = 10.869279 [THz] = 362.562533 [cm-1]
|
||||
( -0.602108 -0.208386 -0.259615 0.122014 -0.602108 -0.208386 )
|
||||
( 0.212087 0.000000 0.073301 0.102282 0.212087 0.000000 )
|
||||
omega( 6) = 11.987255 [THz] = 399.854448 [cm-1]
|
||||
( -0.066304 -0.201647 0.761648 0.519177 -0.066304 -0.201647 )
|
||||
( 0.044521 0.000000 -0.165727 -0.169714 0.044521 0.000000 )
|
||||
omega( 1) = 2.309371 [THz] = 77.032847 [cm-1]
|
||||
( 0.295614 -0.399175 0.000000 0.000000 -0.295614 0.399175 )
|
||||
( 0.503261 0.000000 0.000000 0.000000 -0.503261 0.000000 )
|
||||
omega( 2) = 2.838343 [THz] = 94.677556 [cm-1]
|
||||
( 0.409778 0.068167 0.352135 -0.086572 0.409778 0.068167 )
|
||||
( 0.426177 0.000000 0.362278 0.169932 0.426177 0.000000 )
|
||||
omega( 3) = 4.916055 [THz] = 163.983020 [cm-1]
|
||||
( -0.135167 -0.208010 0.426387 0.161766 -0.135167 -0.208010 )
|
||||
( -0.318355 0.000000 0.594143 0.336515 -0.318355 0.000000 )
|
||||
omega( 4) = 10.714007 [THz] = 357.383166 [cm-1]
|
||||
( -0.396523 0.535435 0.000000 0.000000 0.396523 -0.535435 )
|
||||
( 0.236811 0.000000 0.000000 0.000000 -0.236811 0.000000 )
|
||||
omega( 5) = 10.869453 [THz] = 362.568346 [cm-1]
|
||||
( -0.602134 -0.208413 -0.259595 0.121890 -0.602134 -0.208413 )
|
||||
( 0.212051 0.000000 0.073270 0.102226 0.212051 0.000000 )
|
||||
omega( 6) = 11.987541 [THz] = 399.863975 [cm-1]
|
||||
( -0.066205 -0.201652 0.761356 0.519664 -0.066205 -0.201652 )
|
||||
( 0.044494 0.000000 -0.165565 -0.169771 0.044494 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.6667 -0.3333 0.6667
|
||||
**************************************************************************
|
||||
omega( 1) = 2.345397 [THz] = 78.234529 [cm-1]
|
||||
( 0.277274 -0.405948 0.000000 0.000000 -0.277274 0.405948 )
|
||||
( 0.508257 0.000000 0.000000 0.000000 -0.508257 0.000000 )
|
||||
omega( 2) = 3.279247 [THz] = 109.384644 [cm-1]
|
||||
( -0.323135 -0.065395 -0.477404 0.150993 -0.323135 -0.065395 )
|
||||
( -0.336193 0.000000 -0.506210 -0.222713 -0.336193 0.000000 )
|
||||
omega( 3) = 6.091099 [THz] = 203.178539 [cm-1]
|
||||
( 0.086884 -0.224522 -0.007831 0.128642 0.086884 -0.224522 )
|
||||
( -0.499096 0.000000 0.528030 0.300771 -0.499096 0.000000 )
|
||||
omega( 4) = 10.726861 [THz] = 357.811951 [cm-1]
|
||||
( -0.376629 0.551411 0.000000 0.000000 0.376629 -0.551411 )
|
||||
( 0.232587 0.000000 0.000000 0.000000 -0.232587 0.000000 )
|
||||
omega( 5) = 10.836486 [THz] = 361.468663 [cm-1]
|
||||
( -0.452882 -0.460695 -0.269062 0.059627 -0.452882 -0.460695 )
|
||||
( 0.145934 0.000000 0.064147 0.206538 0.145934 0.000000 )
|
||||
omega( 6) = 11.308288 [THz] = 377.206383 [cm-1]
|
||||
( 0.251201 0.036114 -0.690611 0.603677 0.251201 0.036114 )
|
||||
( 0.076489 0.000000 0.111871 -0.074850 0.076489 0.000000 )
|
||||
omega( 1) = 2.342950 [THz] = 78.152921 [cm-1]
|
||||
( 0.277236 -0.405894 0.000000 0.000000 -0.277236 0.405894 )
|
||||
( 0.508321 0.000000 0.000000 0.000000 -0.508321 0.000000 )
|
||||
omega( 2) = 3.277883 [THz] = 109.339124 [cm-1]
|
||||
( -0.323112 -0.065550 -0.477452 0.150453 -0.323112 -0.065550 )
|
||||
( -0.335949 0.000000 -0.506280 -0.223527 -0.335949 0.000000 )
|
||||
omega( 3) = 6.091308 [THz] = 203.185513 [cm-1]
|
||||
( 0.086635 -0.224308 -0.008272 0.129032 0.086635 -0.224308 )
|
||||
( -0.499364 0.000000 0.527478 0.301133 -0.499364 0.000000 )
|
||||
omega( 4) = 10.727076 [THz] = 357.819133 [cm-1]
|
||||
( -0.376639 0.551427 0.000000 0.000000 0.376639 -0.551427 )
|
||||
( 0.232533 0.000000 0.000000 0.000000 -0.232533 0.000000 )
|
||||
omega( 5) = 10.836507 [THz] = 361.469352 [cm-1]
|
||||
( -0.452845 -0.460705 -0.269261 0.059611 -0.452845 -0.460705 )
|
||||
( 0.145921 0.000000 0.064137 0.206423 0.145921 0.000000 )
|
||||
omega( 6) = 11.308837 [THz] = 377.224704 [cm-1]
|
||||
( 0.251288 0.036218 -0.690767 0.603425 0.251288 0.036218 )
|
||||
( 0.076474 0.000000 0.111834 -0.074843 0.076474 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.5000 -0.1667 0.5000
|
||||
**************************************************************************
|
||||
omega( 1) = 2.388551 [THz] = 79.674026 [cm-1]
|
||||
( -0.255522 0.415269 0.000000 0.000000 0.255522 -0.415269 )
|
||||
( -0.512113 0.000000 0.000000 0.000000 0.512113 0.000000 )
|
||||
omega( 2) = 3.287593 [THz] = 109.663042 [cm-1]
|
||||
( 0.254484 0.079476 0.552728 -0.180928 0.254484 0.079476 )
|
||||
( 0.273738 0.000000 0.535274 0.288473 0.273738 0.000000 )
|
||||
omega( 3) = 5.803347 [THz] = 193.580101 [cm-1]
|
||||
( 0.141256 0.180484 -0.245850 -0.175908 0.141256 0.180484 )
|
||||
( -0.533421 0.000000 0.404286 0.266522 -0.533421 0.000000 )
|
||||
omega( 4) = 10.791596 [THz] = 359.971302 [cm-1]
|
||||
( -0.350533 0.569678 0.000000 0.000000 0.350533 -0.569678 )
|
||||
( 0.229334 0.000000 0.000000 0.000000 -0.229334 0.000000 )
|
||||
omega( 5) = 10.807542 [THz] = 360.503196 [cm-1]
|
||||
( -0.563818 -0.231088 -0.380092 0.168501 -0.563818 -0.231088 )
|
||||
( 0.064522 0.000000 0.242016 0.132871 0.064522 0.000000 )
|
||||
omega( 6) = 11.340757 [THz] = 378.289448 [cm-1]
|
||||
( 0.193694 0.302571 -0.815765 -0.163715 0.193694 0.302571 )
|
||||
( 0.148543 0.000000 -0.006851 0.073589 0.148543 0.000000 )
|
||||
omega( 1) = 2.386498 [THz] = 79.605533 [cm-1]
|
||||
( -0.255465 0.415226 0.000000 0.000000 0.255465 -0.415226 )
|
||||
( -0.512177 0.000000 0.000000 0.000000 0.512177 0.000000 )
|
||||
omega( 2) = 3.285396 [THz] = 109.589735 [cm-1]
|
||||
( 0.254433 0.079449 0.552661 -0.180846 0.254433 0.079449 )
|
||||
( 0.273815 0.000000 0.535305 0.288554 0.273815 0.000000 )
|
||||
omega( 3) = 5.802533 [THz] = 193.552967 [cm-1]
|
||||
( 0.141276 0.180421 -0.245683 -0.175903 0.141276 0.180421 )
|
||||
( -0.533448 0.000000 0.404326 0.266577 -0.533448 0.000000 )
|
||||
omega( 4) = 10.791801 [THz] = 359.978118 [cm-1]
|
||||
( -0.350511 0.569713 0.000000 0.000000 0.350511 -0.569713 )
|
||||
( 0.229281 0.000000 0.000000 0.000000 -0.229281 0.000000 )
|
||||
omega( 5) = 10.807794 [THz] = 360.511588 [cm-1]
|
||||
( -0.563361 -0.231781 -0.380671 0.168370 -0.563361 -0.231781 )
|
||||
( 0.064536 0.000000 0.241819 0.133190 0.064536 0.000000 )
|
||||
omega( 6) = 11.341026 [THz] = 378.298413 [cm-1]
|
||||
( 0.193683 0.302907 -0.815550 -0.163787 0.193683 0.302907 )
|
||||
( 0.148464 0.000000 -0.006860 0.073425 0.148464 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.3333 0.0000 0.3333
|
||||
**************************************************************************
|
||||
omega( 1) = 1.874843 [THz] = 62.538460 [cm-1]
|
||||
( -0.246329 0.426654 0.000000 0.000000 0.246329 -0.426654 )
|
||||
( -0.507237 0.000000 0.000000 0.000000 0.507237 0.000000 )
|
||||
omega( 2) = 2.894732 [THz] = 96.558524 [cm-1]
|
||||
( 0.062213 -0.107756 -0.581676 -0.335831 0.062213 -0.107756 )
|
||||
( -0.136462 0.000000 0.000000 -0.693299 -0.136462 0.000000 )
|
||||
omega( 3) = 4.315404 [THz] = 143.947325 [cm-1]
|
||||
( -0.204258 0.353786 -0.189383 -0.109340 -0.204258 0.353786 )
|
||||
( -0.531181 0.000000 0.000000 0.232592 -0.531181 0.000000 )
|
||||
omega( 4) = 10.966592 [THz] = 365.808576 [cm-1]
|
||||
( -0.333730 0.578037 0.000000 0.000000 0.333730 -0.578037 )
|
||||
( 0.233449 0.000000 0.000000 0.000000 -0.233449 0.000000 )
|
||||
omega( 5) = 11.040594 [THz] = 368.277008 [cm-1]
|
||||
( 0.125489 -0.217354 -0.758890 -0.438145 0.125489 -0.217354 )
|
||||
( 0.063969 0.000000 0.000000 0.312970 0.063969 0.000000 )
|
||||
omega( 6) = 11.864707 [THz] = 395.766647 [cm-1]
|
||||
( -0.319242 0.552943 -0.286128 -0.165196 -0.319242 0.552943 )
|
||||
( 0.191942 0.000000 0.000000 -0.042825 0.191942 0.000000 )
|
||||
omega( 1) = 1.873170 [THz] = 62.482624 [cm-1]
|
||||
( -0.246298 0.426601 0.000000 0.000000 0.246298 -0.426601 )
|
||||
( -0.507295 0.000000 0.000000 0.000000 0.507295 0.000000 )
|
||||
omega( 2) = 2.892221 [THz] = 96.474736 [cm-1]
|
||||
( 0.062282 -0.107876 -0.581540 -0.335752 0.062282 -0.107876 )
|
||||
( -0.136296 0.000000 0.000000 -0.693467 -0.136296 0.000000 )
|
||||
omega( 3) = 4.312699 [THz] = 143.857107 [cm-1]
|
||||
( -0.204185 0.353659 -0.189551 -0.109437 -0.204185 0.353659 )
|
||||
( -0.531309 0.000000 0.000000 0.232341 -0.531309 0.000000 )
|
||||
omega( 4) = 10.966748 [THz] = 365.813785 [cm-1]
|
||||
( -0.333738 0.578052 0.000000 0.000000 0.333738 -0.578052 )
|
||||
( 0.233399 0.000000 0.000000 0.000000 -0.233399 0.000000 )
|
||||
omega( 5) = 11.040789 [THz] = 368.283539 [cm-1]
|
||||
( 0.125456 -0.217297 -0.758944 -0.438176 0.125456 -0.217297 )
|
||||
( 0.063970 0.000000 0.000000 0.312901 0.063970 0.000000 )
|
||||
omega( 6) = 11.864948 [THz] = 395.774681 [cm-1]
|
||||
( -0.319261 0.552977 -0.286072 -0.165164 -0.319261 0.552977 )
|
||||
( 0.191867 0.000000 0.000000 -0.042839 0.191867 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.0000 0.6667 0.0000
|
||||
**************************************************************************
|
||||
omega( 1) = 2.752451 [THz] = 91.812502 [cm-1]
|
||||
( -0.509675 0.013936 0.000000 0.000000 -0.482355 0.070459 )
|
||||
( -0.468669 -0.000775 0.000000 0.000000 -0.531747 0.000000 )
|
||||
omega( 2) = 2.752451 [THz] = 91.812502 [cm-1]
|
||||
( -0.179409 -0.453258 0.000000 0.000000 0.242026 0.448761 )
|
||||
( 0.531746 0.000880 0.000000 0.000000 -0.468670 0.000000 )
|
||||
omega( 3) = 5.631754 [THz] = 187.856340 [cm-1]
|
||||
( 0.000000 0.000000 -0.264919 0.398056 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -0.876499 -0.055836 0.000000 0.000000 )
|
||||
omega( 4) = 10.461888 [THz] = 348.973341 [cm-1]
|
||||
( 0.431615 -0.252608 0.000000 0.000000 0.290236 0.742861 )
|
||||
( -0.272158 -0.197181 0.000000 0.000000 0.029439 0.000000 )
|
||||
omega( 5) = 10.461888 [THz] = 348.973341 [cm-1]
|
||||
( -0.708941 -0.365352 0.000000 0.000000 -0.295804 0.403241 )
|
||||
( 0.023840 0.017272 0.000000 0.000000 0.336081 0.000000 )
|
||||
omega( 6) = 12.305392 [THz] = 410.466425 [cm-1]
|
||||
( 0.000000 0.000000 -0.752467 -0.629905 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -0.033188 0.189505 0.000000 0.000000 )
|
||||
omega( 1) = 2.751934 [THz] = 91.795263 [cm-1]
|
||||
( -0.619946 -0.331863 0.000000 0.000000 -0.050110 0.022094 )
|
||||
( -0.039646 -0.367785 0.000000 0.000000 -0.604729 0.000000 )
|
||||
omega( 2) = 2.751934 [THz] = 91.795263 [cm-1]
|
||||
( -0.053495 0.011722 0.000000 0.000000 0.304796 -0.633692 )
|
||||
( -0.064813 -0.601246 0.000000 0.000000 0.369916 0.000000 )
|
||||
omega( 3) = 5.629730 [THz] = 187.788837 [cm-1]
|
||||
( 0.000000 0.000000 -0.322603 0.352828 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -0.857703 -0.189171 0.000000 0.000000 )
|
||||
omega( 4) = 10.462061 [THz] = 348.979110 [cm-1]
|
||||
( -0.796789 -0.451574 0.000000 0.000000 -0.117866 0.183169 )
|
||||
( 0.004583 0.123833 0.000000 0.000000 0.313703 0.000000 )
|
||||
omega( 5) = 10.462061 [THz] = 348.979110 [cm-1]
|
||||
( -0.197215 -0.092465 0.000000 0.000000 0.434735 -0.806100 )
|
||||
( 0.011603 0.313489 0.000000 0.000000 -0.123918 0.000000 )
|
||||
omega( 6) = 12.305773 [THz] = 410.479133 [cm-1]
|
||||
( 0.000000 0.000000 0.933492 -0.302644 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -0.142862 -0.128800 0.000000 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.8333 -0.1667 0.8333
|
||||
**************************************************************************
|
||||
omega( 1) = 2.793772 [THz] = 93.190828 [cm-1]
|
||||
( -0.228740 -0.439364 0.000000 0.000000 0.228740 0.439364 )
|
||||
( 0.504616 0.000000 0.000000 0.000000 -0.504616 0.000000 )
|
||||
omega( 2) = 3.581114 [THz] = 119.453898 [cm-1]
|
||||
( 0.431845 0.200771 0.139174 -0.132271 0.431845 0.200771 )
|
||||
( 0.484811 0.000000 0.078287 0.182549 0.484811 0.000000 )
|
||||
omega( 3) = 6.121793 [THz] = 204.202383 [cm-1]
|
||||
( 0.096977 -0.069815 0.221006 0.109278 0.096977 -0.069815 )
|
||||
( -0.211287 0.000000 0.263752 0.867069 -0.211287 0.000000 )
|
||||
omega( 4) = 10.450946 [THz] = 348.608363 [cm-1]
|
||||
( -0.580779 -0.328110 0.061108 0.021512 -0.580779 -0.328110 )
|
||||
( 0.210338 0.000000 -0.021314 0.130164 0.210338 0.000000 )
|
||||
omega( 5) = 10.471046 [THz] = 349.278827 [cm-1]
|
||||
( -0.307862 -0.591340 0.000000 0.000000 0.307862 0.591340 )
|
||||
( -0.235664 0.000000 0.000000 0.000000 0.235664 0.000000 )
|
||||
omega( 6) = 11.789880 [THz] = 393.270681 [cm-1]
|
||||
( 0.015775 0.028251 -0.586421 0.798555 0.015775 0.028251 )
|
||||
( 0.049824 0.000000 0.106129 0.009950 0.049824 0.000000 )
|
||||
omega( 1) = 2.791814 [THz] = 93.125501 [cm-1]
|
||||
( -0.228715 -0.439286 0.000000 0.000000 0.228715 0.439286 )
|
||||
( 0.504696 0.000000 0.000000 0.000000 -0.504696 0.000000 )
|
||||
omega( 2) = 3.581481 [THz] = 119.466144 [cm-1]
|
||||
( 0.431805 0.200788 0.139423 -0.132136 0.431805 0.200788 )
|
||||
( 0.484684 0.000000 0.078391 0.183239 0.484684 0.000000 )
|
||||
omega( 3) = 6.120581 [THz] = 204.161965 [cm-1]
|
||||
( 0.096351 -0.069971 0.220773 0.109526 0.096351 -0.069971 )
|
||||
( -0.211741 0.000000 0.263486 0.867070 -0.211741 0.000000 )
|
||||
omega( 4) = 10.451113 [THz] = 348.613928 [cm-1]
|
||||
( -0.580747 -0.328208 0.061159 0.021483 -0.580747 -0.328208 )
|
||||
( 0.210312 0.000000 -0.021323 0.130016 0.210312 0.000000 )
|
||||
omega( 5) = 10.471154 [THz] = 349.282423 [cm-1]
|
||||
( -0.307889 -0.591353 0.000000 0.000000 0.307889 0.591353 )
|
||||
( -0.235597 0.000000 0.000000 0.000000 0.235597 0.000000 )
|
||||
omega( 6) = 11.790350 [THz] = 393.286358 [cm-1]
|
||||
( 0.015710 0.028270 -0.587045 0.798097 0.015710 0.028270 )
|
||||
( 0.049851 0.000000 0.106100 0.010014 0.049851 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.6667 0.0000 0.6667
|
||||
**************************************************************************
|
||||
omega( 1) = 2.803950 [THz] = 93.530340 [cm-1]
|
||||
( -0.243452 -0.421672 0.000000 0.000000 0.243452 0.421672 )
|
||||
( 0.512761 0.000000 0.000000 0.000000 -0.512761 0.000000 )
|
||||
omega( 2) = 4.186179 [THz] = 139.636822 [cm-1]
|
||||
( 0.196078 0.339617 0.383008 -0.221130 0.196078 0.339617 )
|
||||
( 0.375182 0.000000 0.000000 0.464015 0.375182 0.000000 )
|
||||
omega( 3) = 5.978264 [THz] = 199.414739 [cm-1]
|
||||
( 0.057304 0.099254 -0.106086 0.061249 0.057304 0.099254 )
|
||||
( -0.465416 0.000000 0.000000 0.724913 -0.465416 0.000000 )
|
||||
omega( 4) = 10.314214 [THz] = 344.047442 [cm-1]
|
||||
( -0.338637 -0.586537 0.125562 -0.072494 -0.338637 -0.586537 )
|
||||
( 0.095320 0.000000 0.000000 0.208338 0.095320 0.000000 )
|
||||
omega( 5) = 10.557355 [THz] = 352.157799 [cm-1]
|
||||
( -0.334535 -0.579432 0.000000 0.000000 0.334535 0.579432 )
|
||||
( -0.228788 0.000000 0.000000 0.000000 0.228788 0.000000 )
|
||||
omega( 6) = 11.260983 [THz] = 375.628473 [cm-1]
|
||||
( -0.000889 -0.001540 -0.843932 0.487244 -0.000889 -0.001540 )
|
||||
( 0.136030 0.000000 0.000000 0.115574 0.136030 0.000000 )
|
||||
omega( 1) = 2.800757 [THz] = 93.423833 [cm-1]
|
||||
( -0.243404 -0.421588 0.000000 0.000000 0.243404 0.421588 )
|
||||
( 0.512853 0.000000 0.000000 0.000000 -0.512853 0.000000 )
|
||||
omega( 2) = 4.185128 [THz] = 139.601755 [cm-1]
|
||||
( 0.196076 0.339614 0.382896 -0.221065 0.196076 0.339614 )
|
||||
( 0.374821 0.000000 0.000000 0.464728 0.374821 0.000000 )
|
||||
omega( 3) = 5.978532 [THz] = 199.423694 [cm-1]
|
||||
( 0.056989 0.098708 -0.106688 0.061597 0.056989 0.098708 )
|
||||
( -0.465866 0.000000 0.000000 0.724416 -0.465866 0.000000 )
|
||||
omega( 4) = 10.314489 [THz] = 344.056593 [cm-1]
|
||||
( -0.338658 -0.586572 0.125306 -0.072346 -0.338658 -0.586572 )
|
||||
( 0.095351 0.000000 0.000000 0.208252 0.095351 0.000000 )
|
||||
omega( 5) = 10.557369 [THz] = 352.158257 [cm-1]
|
||||
( -0.334549 -0.579455 0.000000 0.000000 0.334549 0.579455 )
|
||||
( -0.228711 0.000000 0.000000 0.000000 0.228711 0.000000 )
|
||||
omega( 6) = 11.261362 [THz] = 375.641085 [cm-1]
|
||||
( -0.000815 -0.001411 -0.843948 0.487254 -0.000815 -0.001411 )
|
||||
( 0.136017 0.000000 0.000000 0.115449 0.136017 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.0000 -1.0000 0.0000
|
||||
**************************************************************************
|
||||
omega( 1) = 2.841580 [THz] = 94.785540 [cm-1]
|
||||
( 0.475310 0.000000 0.000000 0.000000 0.524441 -0.000255 )
|
||||
( 0.523437 -0.000254 0.000000 0.000000 0.474400 0.000000 )
|
||||
omega( 2) = 2.841580 [THz] = 94.785540 [cm-1]
|
||||
( -0.524441 0.000000 0.000000 0.000000 0.475310 -0.000231 )
|
||||
( 0.474400 -0.000230 0.000000 0.000000 -0.523437 0.000000 )
|
||||
omega( 3) = 6.563961 [THz] = 218.951623 [cm-1]
|
||||
omega( 1) = 2.839568 [THz] = 94.718406 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.707674 0.000060 )
|
||||
( 0.706539 0.000060 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 2) = 2.839568 [THz] = 94.718406 [cm-1]
|
||||
( -0.707674 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.706539 0.000000 )
|
||||
omega( 3) = 6.562480 [THz] = 218.902240 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 -1.000000 -0.000208 0.000000 0.000000 )
|
||||
omega( 4) = 10.442056 [THz] = 348.311825 [cm-1]
|
||||
( -0.940648 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.339384 0.000000 )
|
||||
omega( 5) = 10.442056 [THz] = 348.311825 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.940648 -0.000560 )
|
||||
( 0.339384 0.000202 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 6) = 12.209850 [THz] = 407.279463 [cm-1]
|
||||
( 0.000000 0.000000 1.000000 0.000197 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 1.000000 0.000251 0.000000 0.000000 )
|
||||
omega( 4) = 10.442224 [THz] = 348.317425 [cm-1]
|
||||
( 0.940681 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.339291 0.000000 )
|
||||
omega( 5) = 10.442224 [THz] = 348.317425 [cm-1]
|
||||
( 0.000000 0.000000 0.000000 0.000000 -0.940681 0.000070 )
|
||||
( 0.339291 -0.000025 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 6) = 12.210131 [THz] = 407.288837 [cm-1]
|
||||
( 0.000000 0.000000 1.000000 -0.000426 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.6667 -0.3333 1.0000
|
||||
**************************************************************************
|
||||
omega( 1) = 3.041182 [THz] = 101.443589 [cm-1]
|
||||
( -0.314672 -0.545027 -0.137814 -0.238701 0.086581 -0.049987 )
|
||||
( 0.000000 -0.545978 0.000000 -0.352420 -0.309306 0.000000 )
|
||||
omega( 2) = 3.540192 [THz] = 118.088886 [cm-1]
|
||||
( 0.131196 0.227239 -0.092323 -0.159908 0.534060 -0.308340 )
|
||||
( 0.000000 -0.418350 0.000000 0.087026 0.578076 0.000000 )
|
||||
omega( 3) = 5.564690 [THz] = 185.619316 [cm-1]
|
||||
( 0.048291 0.083643 -0.176199 -0.305185 -0.223964 0.129306 )
|
||||
( 0.000000 0.290238 0.000000 -0.761670 0.367735 0.000000 )
|
||||
omega( 4) = 10.472923 [THz] = 349.341438 [cm-1]
|
||||
( -0.471779 -0.817145 0.035410 0.061332 0.046829 -0.027037 )
|
||||
( 0.000000 0.166650 0.000000 0.119887 0.244159 0.000000 )
|
||||
omega( 5) = 10.811803 [THz] = 360.645327 [cm-1]
|
||||
( 0.000189 0.000327 -0.134877 -0.233613 0.786254 -0.453944 )
|
||||
( 0.000000 0.253545 0.000000 -0.059886 -0.187356 0.000000 )
|
||||
omega( 6) = 11.431205 [THz] = 381.306493 [cm-1]
|
||||
( -0.003227 -0.005590 -0.470340 -0.814653 -0.236662 0.136637 )
|
||||
( 0.000000 0.032543 0.000000 0.198166 -0.008448 0.000000 )
|
||||
omega( 1) = 3.039114 [THz] = 101.374602 [cm-1]
|
||||
( -0.314820 -0.545285 -0.137717 -0.238534 0.085430 -0.049323 )
|
||||
( 0.000000 -0.545037 0.000000 -0.352934 -0.310370 0.000000 )
|
||||
omega( 2) = 3.540281 [THz] = 118.091838 [cm-1]
|
||||
( 0.130563 0.226141 -0.092528 -0.160262 0.534260 -0.308455 )
|
||||
( 0.000000 -0.419610 0.000000 0.086555 0.577430 0.000000 )
|
||||
omega( 3) = 5.563390 [THz] = 185.575962 [cm-1]
|
||||
( 0.048549 0.084090 -0.176093 -0.305002 -0.223684 0.129144 )
|
||||
( 0.000000 0.290401 0.000000 -0.761573 0.368100 0.000000 )
|
||||
omega( 4) = 10.473145 [THz] = 349.348844 [cm-1]
|
||||
( -0.471798 -0.817179 0.035417 0.061344 0.046623 -0.026918 )
|
||||
( 0.000000 0.166524 0.000000 0.119824 0.244175 0.000000 )
|
||||
omega( 5) = 10.811866 [THz] = 360.647418 [cm-1]
|
||||
( 0.000081 0.000141 -0.134794 -0.233470 0.786321 -0.453983 )
|
||||
( 0.000000 0.253535 0.000000 -0.059818 -0.187253 0.000000 )
|
||||
omega( 6) = 11.431643 [THz] = 381.321107 [cm-1]
|
||||
( -0.003216 -0.005571 -0.470362 -0.814692 -0.236576 0.136587 )
|
||||
( 0.000000 0.032596 0.000000 0.198084 -0.008426 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = 0.5000 -0.1667 0.8333
|
||||
**************************************************************************
|
||||
omega( 1) = 3.211778 [THz] = 107.134084 [cm-1]
|
||||
( 0.013974 0.607040 -0.061141 0.232048 -0.071754 -0.228989 )
|
||||
( -0.439392 0.267350 -0.163019 0.314997 0.354681 0.000000 )
|
||||
omega( 2) = 3.948855 [THz] = 131.720506 [cm-1]
|
||||
( 0.241350 0.236126 0.141283 -0.402432 0.399244 -0.150055 )
|
||||
( 0.110727 -0.432095 0.352455 0.193332 0.401997 0.000000 )
|
||||
omega( 3) = 5.953256 [THz] = 198.580574 [cm-1]
|
||||
( -0.133999 0.060069 0.111269 -0.088455 -0.140067 0.024213 )
|
||||
( 0.292778 0.211580 -0.199430 -0.603323 0.635429 0.000000 )
|
||||
omega( 4) = 10.435343 [THz] = 348.087879 [cm-1]
|
||||
( -0.039974 -0.893083 0.168514 0.175906 0.152125 -0.190258 )
|
||||
( -0.053358 0.034075 -0.083130 0.179299 0.197633 0.000000 )
|
||||
omega( 5) = 10.822822 [THz] = 361.012880 [cm-1]
|
||||
( 0.042157 0.020935 0.268969 0.618396 -0.655237 0.159445 )
|
||||
( -0.017316 -0.275879 0.076398 -0.009628 0.077002 0.000000 )
|
||||
omega( 6) = 10.898479 [THz] = 363.536538 [cm-1]
|
||||
( -0.123858 -0.170248 -0.671718 -0.069192 -0.140926 0.660403 )
|
||||
( -0.008836 0.019880 0.098499 0.109114 0.146997 0.000000 )
|
||||
omega( 1) = 3.209380 [THz] = 107.054094 [cm-1]
|
||||
( 0.013749 0.607042 -0.061121 0.231925 -0.071558 -0.228920 )
|
||||
( -0.439306 0.267076 -0.163363 0.315092 0.354924 0.000000 )
|
||||
omega( 2) = 3.947663 [THz] = 131.680732 [cm-1]
|
||||
( 0.241314 0.235812 0.141066 -0.402470 0.399110 -0.150310 )
|
||||
( 0.110507 -0.432299 0.352736 0.192946 0.402059 0.000000 )
|
||||
omega( 3) = 5.953274 [THz] = 198.581176 [cm-1]
|
||||
( -0.133831 0.059984 0.111605 -0.088275 -0.140159 0.024567 )
|
||||
( 0.293088 0.211832 -0.199316 -0.603228 0.635304 0.000000 )
|
||||
omega( 4) = 10.435520 [THz] = 348.093803 [cm-1]
|
||||
( -0.040128 -0.893237 0.168286 0.175728 0.151851 -0.190110 )
|
||||
( -0.053306 0.034054 -0.083070 0.179323 0.197629 0.000000 )
|
||||
omega( 5) = 10.822909 [THz] = 361.015775 [cm-1]
|
||||
( 0.041922 0.020887 0.267262 0.619146 -0.655227 0.159524 )
|
||||
( -0.016947 -0.275841 0.076526 -0.009439 0.077106 0.000000 )
|
||||
omega( 6) = 10.898941 [THz] = 363.551940 [cm-1]
|
||||
( -0.123676 -0.170038 -0.671698 -0.070145 -0.140161 0.660646 )
|
||||
( -0.008962 0.020158 0.098351 0.109000 0.146812 0.000000 )
|
||||
**************************************************************************
|
||||
diagonalizing the dynamical matrix ...
|
||||
|
||||
q = -0.3333 -1.0000 0.0000
|
||||
**************************************************************************
|
||||
omega( 1) = 3.480262 [THz] = 116.089824 [cm-1]
|
||||
( 0.627859 0.362494 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.258398 0.638453 0.000000 )
|
||||
omega( 2) = 3.714153 [THz] = 123.891635 [cm-1]
|
||||
( 0.000000 0.000000 0.057418 0.251552 -0.599902 0.136930 )
|
||||
( -0.546004 0.506628 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 3) = 6.148688 [THz] = 205.099532 [cm-1]
|
||||
( -0.119384 -0.068927 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 -0.897227 0.419500 0.000000 )
|
||||
omega( 4) = 10.427099 [THz] = 347.812885 [cm-1]
|
||||
( 0.000000 0.000000 0.066743 0.064632 0.666051 -0.687810 )
|
||||
( -0.066470 0.265036 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 5) = 10.515577 [THz] = 350.764242 [cm-1]
|
||||
( 0.808062 0.466535 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 -0.193418 -0.303267 0.000000 )
|
||||
omega( 6) = 11.314854 [THz] = 377.425403 [cm-1]
|
||||
( 0.000000 0.000000 0.835416 0.535594 0.000791 -0.001233 )
|
||||
( 0.005734 -0.123223 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 1) = 3.479350 [THz] = 116.059391 [cm-1]
|
||||
( -0.627802 -0.362462 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 -0.258706 -0.638402 0.000000 )
|
||||
omega( 2) = 3.712792 [THz] = 123.846238 [cm-1]
|
||||
( 0.000000 0.000000 0.256193 0.030822 -0.073482 0.610787 )
|
||||
( 0.292750 0.685020 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 3) = 6.146952 [THz] = 205.041614 [cm-1]
|
||||
( -0.118961 -0.068682 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 -0.897187 0.419746 0.000000 )
|
||||
omega( 4) = 10.427203 [THz] = 347.816353 [cm-1]
|
||||
( 0.000000 0.000000 -0.092805 -0.000031 -0.000321 0.957481 )
|
||||
( -0.136501 -0.236610 0.000000 0.000000 0.000000 0.000000 )
|
||||
omega( 5) = 10.515726 [THz] = 350.769207 [cm-1]
|
||||
( -0.808094 -0.466553 0.000000 0.000000 0.000000 0.000000 )
|
||||
( 0.000000 0.000000 0.000000 0.193309 0.303223 0.000000 )
|
||||
omega( 6) = 11.315312 [THz] = 377.440700 [cm-1]
|
||||
( 0.000000 0.000000 -0.970568 -0.206845 -0.000317 0.001488 )
|
||||
( 0.038048 0.117315 0.000000 0.000000 0.000000 0.000000 )
|
||||
**************************************************************************
|
||||
|
|
|
|||
Loading…
Reference in New Issue