/usr/share/viewmol/examples/gulp/urea.out is in viewmol 2.4.1-24+b1.
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* GENERAL UTILITY LATTICE PROGRAM *
* Julian Gale, Imperial College/Royal Institution of GB *
* Version 1.0/MSI *
********************************************************************************
* optimise - perform optimisation run *
* property - calculate properties for final geometry *
* phonon - calculate phonons for final geometry *
* eigenvectors - output phonon eigenvectors *
* torsion - calculate torsion angles for valid four body terms *
* molecule - molecule option activated, coulomb subtract within molecule *
********************************************************************************
* example of a molecular crystal - urea *
********************************************************************************
Running on host ibm12 at Tue Dec 10 10:07:16 1996.
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 *
********************************************************************************
Formula = C2O2N4H8
Number of irreducible atoms = 16
Total number atoms = 16
Dimensionality = 3
Lattice vectors (Angstroms) :
5.550830 .000000 .000000
.000019 5.550830 .000000
.000003 -.000003 4.695612
Cell parameters (Angstroms/Degrees):
a = 5.5508 alpha = 90.0000
b = 5.5508 beta = 90.0000
c = 4.6956 gamma = 89.9998
Temperature of configuration = .000 K
Pressure of configuration = .000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 C c .000000 .500000 .326000 .380000 1.000000
2 C c .499999 * .000001 * .615026 * .380000 1.000000
3 O c .000000 * .500000 * .588166 * -.380000 1.000000
4 O c .500000 * .000000 * .352857 * -.380000 1.000000
5 N c .142932 * .642932 * .181010 * -.830000 1.000000
6 N c .857068 * .357068 * .181010 * -.830000 1.000000
7 N c .642933 * .857067 * .760014 * -.830000 1.000000
8 N c .357068 * .142932 * .760013 * -.830000 1.000000
9 H c .261677 * .761677 * .277315 * .415000 1.000000
10 H c .738323 * .238323 * .277315 * .415000 1.000000
11 H c .761678 * .738322 * .663710 * .415000 1.000000
12 H c .238322 * .261678 * .663710 * .415000 1.000000
13 H c .137859 * .637859 * .960432 * .415000 1.000000
14 H c .862141 * .362141 * .960432 * .415000 1.000000
15 H c .637858 * .862142 * -.019409 * .415000 1.000000
16 H c .362141 * .137859 * -.019408 * .415000 1.000000
--------------------------------------------------------------------------------
Molecule list generated from bondlengths :
Total number of molecules = 2
--------------------------------------------------------------------------------
Molecule No./: Atoms
Periodicity :
--------------------------------------------------------------------------------
1 0 : C c 1 O c 3 N c 5 N c 6 H c 9 H c 10
: H c 13 H c 14
2 0 : C c 2 O c 4 N c 7 N c 8 H c 11 H c 12
: H c 15 H c 16
--------------------------------------------------------------------------------
Analysis of four-body terms :
--------------------------------------------------------------------------------
Potential Atom 1 Atom 2 Atom 3 Atom 4 Phi (degrees)
--------------------------------------------------------------------------------
1 O 3 C 1 N 5 H 9 .000026
O 3 C 1 N 5 H 13 179.999999
O 3 C 1 N 6 H 10 .000021
O 3 C 1 N 6 H 14 179.999996
O 4 C 2 N 7 H 11 .000007
O 4 C 2 N 7 H 15 180.000000
O 4 C 2 N 8 H 12 .000003
O 4 C 2 N 8 H 16 179.999996
--------------------------------------------------------------------------------
2 N 5 C 1 N 6 H 10 179.999996
N 5 C 1 N 6 H 14 .000028
N 6 C 1 N 5 H 9 179.999999
N 6 C 1 N 5 H 13 .000026
N 7 C 2 N 8 H 12 179.999995
N 7 C 2 N 8 H 16 .000002
N 8 C 2 N 7 H 11 179.999995
N 8 C 2 N 7 H 15 .000003
--------------------------------------------------------------------------------
3 O 3 C 1 N 5 N 6 179.999975
O 3 C 1 N 6 N 5 179.999975
O 4 C 2 N 7 N 8 179.999998
O 4 C 2 N 8 N 7 179.999998
--------------------------------------------------------------------------------
********************************************************************************
* General input information *
********************************************************************************
Species output for all configurations :
--------------------------------------------------------------------------------
Species Type Atomic Atomic Charge Radii (Angs) Library
Number Mass (e) Covalent Ionic Symbol
--------------------------------------------------------------------------------
C Core 6 12.01 .3800 .770 .000
O Core 8 16.00 -.3800 .730 .000
N Core 7 14.01 -.8300 .750 .000
H Core 1 1.01 .4150 .370 .000
--------------------------------------------------------------------------------
Accuracy factor for lattice sums = 8.000
Time limit = 1000000.00 seconds
C6 terms to be calculated in real and reciprocal space
Intramolecular potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
C c O c Morse 6.2880 2.0600 1.230 .000 .000 1.600
C c N c Morse 4.2060 2.0000 1.320 .000 .000 1.600
H c N c Morse 3.8160 2.2800 1.026 .000 .000 1.600
--------------------------------------------------------------------------------
Intermolecular potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
C c O c Lennard 12 6 39031.5700 35.2660 .000 .000 .000 40.000
C c N c Lennard 12 6 ********** 55.3870 .000 .000 .000 40.000
O c O c Lennard 12 6 11833.8640 21.6330 .000 .000 .000 40.000
N c O c Lennard 12 6 34106.9190 33.9770 .000 .000 .000 40.000
N c N c Lennard 12 6 98301.1080 53.3620 .000 .000 .000 40.000
C c C c Lennard 12 6 ********** 57.4880 .000 .000 .000 40.000
--------------------------------------------------------------------------------
General Three-body potentials :
Harmonic form:
--------------------------------------------------------------------------------
Atom Atom Atom Force Constants Theta Cutoffs
1 2 3 (eVrad**-2/eVrad**-3/eVrad**-4) (deg) 1-2 1-3 2-3
--------------------------------------------------------------------------------
C c N c O c 5.8970 .0000 .0000 121.000 1.60 1.60 3.00
N c H c C c 3.2520 .0000 .0000 120.000 1.40 1.60 2.60
N c H c H c 2.8620 .0000 .0000 120.000 1.40 1.40 2.30
C c N c N c 8.8460 .0000 .0000 118.000 1.60 1.60 2.80
--------------------------------------------------------------------------------
General Four-body potentials :
Standard form:
--------------------------------------------------------------------------------
Atom Types Force cst Sign Phase Phi0 Cutoffs
1 2 3 4 (eV) 1-2 2-3 3-4 4-1
--------------------------------------------------------------------------------
O c C c N c H c .26020 - 2 .00 1.40 1.40 1.30 .00
N c C c N c H c .00217 - 2 .00 1.60 1.60 1.30 .00
O c C c N c N c .43400 - 2 .00 1.60 1.60 3.00 .00
--------------------------------------------------------------------------------
********************************************************************************
* Output for configuration 1 *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = -58.75443265 eV
Three-body potentials = .02546153 eV
Four-body potentials = .00000000 eV
Monopole - monopole (real) = 18.63335466 eV
Monopole - monopole (recip)= -20.29103531 eV
Monopole - monopole (total)= -1.65768065 eV
Dispersion (real+recip) = -1.69282019 eV
--------------------------------------------------------------------------------
Total lattice energy = -62.07947196 eV
--------------------------------------------------------------------------------
Number of variables = 51
Maximum number of calculations = 1000
Maximum Hessian update interval = 10
Maximum step size = 1.0000000
Maximum parameter tolerance = .0000100
Maximum function tolerance = .0000100
Maximum gradient tolerance = .0000100
Symmetry not applied to optimisation
Newton-Raphson optimiser to be used
BFGS hessian update to be used
Start of bulk optimisation :
Cycle: 0 Energy: -62.079472 Gnorm: .000221 CPU: 1.770
** Hessian calculated **
Cycle: 1 Energy: -62.079474 Gnorm: .000001 CPU: 4.350
**** Optimisation achieved ****
Final energy = -62.07947403
Final Gnorm = .00000082
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = -58.75337787 eV
Three-body potentials = .02538993 eV
Four-body potentials = .00000000 eV
Monopole - monopole (real) = 18.63572688 eV
Monopole - monopole (recip)= -20.29335016 eV
Monopole - monopole (total)= -1.65762328 eV
Dispersion (real+recip) = -1.69386280 eV
--------------------------------------------------------------------------------
Total lattice energy = -62.07947403 eV
--------------------------------------------------------------------------------
Final fractional coordinates of atoms :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (Frac) (Frac) (Frac) (Angs)
--------------------------------------------------------------------------------
1 C c .000000 .500000 .326000 .000000
2 C c .500000 .000000 .615274 .000000
3 O c .000000 .500000 .588128 .000000
4 O c .500000 .000000 .353147 .000000
5 N c .142970 .642970 .181040 .000000
6 N c .857030 .357030 .181040 .000000
7 N c .642970 .857030 .760235 .000000
8 N c .357030 .142970 .760235 .000000
9 H c .261741 .761741 .277351 .000000
10 H c .738259 .238259 .277351 .000000
11 H c .761741 .738259 .663924 .000000
12 H c .238259 .261741 .663924 .000000
13 H c .137914 .637914 .960498 .000000
14 H c .862086 .362086 .960498 .000000
15 H c .637914 .862086 .980777 .000000
16 H c .362086 .137914 .980777 .000000
--------------------------------------------------------------------------------
Final cell parameters and derivatives :
--------------------------------------------------------------------------------
a 5.549398 Angstrom dE/de1(xx) -.000015 eV/strain
b 5.549398 Angstrom dE/de2(yy) -.000015 eV/strain
c 4.696335 Angstrom dE/de3(zz) -.000028 eV/strain
alpha 90.000000 Degrees dE/de4(yz) .000000 eV/strain
beta 90.000000 Degrees dE/de5(xz) .000000 eV/strain
gamma 90.000000 Degrees dE/de6(xy) .000000 eV/strain
--------------------------------------------------------------------------------
Primitive cell volume = 144.627477 Angs**3
Density of cell = 1.379408 g/cm**3
Final internal derivatives :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (eV) (eV) (eV) (eV/Angs)
--------------------------------------------------------------------------------
1 C c .000000 .000000 .000000 .000000
2 C c -.000002 .000002 .000007 .000000
3 O c .000000 .000000 .000005 .000000
4 O c .000000 .000000 -.000005 .000000
5 N c -.000002 -.000002 -.000004 .000000
6 N c .000002 .000002 -.000004 .000000
7 N c -.000001 .000001 .000004 .000000
8 N c .000004 -.000004 .000004 .000000
9 H c -.000005 -.000005 -.000004 .000000
10 H c .000005 .000005 -.000004 .000000
11 H c -.000005 .000005 .000004 .000000
12 H c .000004 -.000004 .000004 .000000
13 H c -.000001 -.000001 .000004 .000000
14 H c .000001 .000001 .000004 .000000
15 H c -.000002 .000002 -.000004 .000000
16 H c .000001 -.000001 -.000004 .000000
--------------------------------------------------------------------------------
Analysis of four-body terms :
--------------------------------------------------------------------------------
Potential Atom 1 Atom 2 Atom 3 Atom 4 Phi (degrees)
--------------------------------------------------------------------------------
1 O 3 C 1 N 5 H 9 .000000
O 3 C 1 N 5 H 13 180.000000
O 3 C 1 N 6 H 10 .000000
O 3 C 1 N 6 H 14 179.999999
O 4 C 2 N 7 H 11 .000000
O 4 C 2 N 7 H 15 180.000000
O 4 C 2 N 8 H 12 .000000
O 4 C 2 N 8 H 16 180.000000
--------------------------------------------------------------------------------
2 N 5 C 1 N 6 H 10 180.000000
N 5 C 1 N 6 H 14 .000000
N 6 C 1 N 5 H 9 180.000000
N 6 C 1 N 5 H 13 .000000
N 7 C 2 N 8 H 12 180.000000
N 7 C 2 N 8 H 16 .000000
N 8 C 2 N 7 H 11 180.000000
N 8 C 2 N 7 H 15 .000000
--------------------------------------------------------------------------------
3 O 3 C 1 N 5 N 6 180.000000
O 3 C 1 N 6 N 5 180.000000
O 4 C 2 N 7 N 8 180.000000
O 4 C 2 N 8 N 7 180.000000
--------------------------------------------------------------------------------
Elastic Constant Matrix: (Units=10**11 Dyne/cm**2)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
1 1.70988 1.70766 1.15882 .00000 .00000 .00001
2 1.70766 1.70988 1.15882 .00000 .00000 -.00001
3 1.15882 1.15882 6.87018 .00000 .00000 .00000
4 .00000 .00000 .00000 .51300 .00000 .00000
5 .00000 .00000 .00000 .00000 .51300 .00000
6 .00001 -.00001 .00000 .00000 .00000 2.21802
-------------------------------------------------------------------------------
Piezoelectric Stress Matrix: (Units= C/m**2)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
x .00000 .00000 .00000 1.49181 .00001 .00000
y .00000 .00000 .00000 -.00001 1.49181 .00000
z .00000 .00000 .00000 .00000 .00000 .19244
-------------------------------------------------------------------------------
Piezoelectric Strain Matrix: (Units=10**-7 C/dyne)
-------------------------------------------------------------------------------
Indices 1 2 3 4 5 6
-------------------------------------------------------------------------------
x .00000 .00000 .00000 2.90803 .00001 .00000
y .00000 .00000 .00000 -.00001 2.90803 .00000
z .00000 .00000 .00000 .00000 .00000 .08676
-------------------------------------------------------------------------------
Static dielectric constant tensor :
-------------------------------------------------------------------------------
x y z
-------------------------------------------------------------------------------
x 1.78210 .00000 .00000
y .00000 1.78210 .00000
z .00000 .00000 1.19911
--------------------------------------------------------------------------------
Phonon Calculation :
Number of k points for this configuration = 1
--------------------------------------------------------------------------------
K point 1 = .000000 .000000 .000000 Weight = 1.000
--------------------------------------------------------------------------------
Frequencies (cm-1) and Eigenvectors :
Frequency -.0001 .0000 .0001
IR Intensity .0000 .0000 .0000
Real Imaginary Real Imaginary Real Imaginary
1 x .007507 .311035 .291619 -.308873 .121936 -.307568
1 y -.235353 .056779 .086576 -.067559 -.192563 -.073269
1 z -.210996 .000000 -.086194 .000000 .219130 .000000
2 x .007507 .311035 .291619 -.308873 .121936 -.307568
2 y -.235353 .056779 .086576 -.067559 -.192563 -.073269
2 z -.210996 .000000 -.086194 .000000 .219130 .000000
3 x .008665 .359003 .336593 -.356507 .140741 -.355002
3 y -.271649 .065535 .099927 -.077978 -.222259 -.084569
3 z -.243536 .000000 -.099487 .000000 .252924 .000000
4 x .008665 .359003 .336593 -.356507 .140741 -.355002
4 y -.271649 .065535 .099927 -.077978 -.222259 -.084569
4 z -.243536 .000000 -.099487 .000000 .252924 .000000
5 x .008108 .335937 .314966 -.333601 .131698 -.332192
5 y -.254195 .061324 .093507 -.072968 -.207979 -.079135
5 z -.227888 .000000 -.093095 .000000 .236673 .000000
6 x .008108 .335936 .314966 -.333601 .131698 -.332192
6 y -.254195 .061324 .093507 -.072968 -.207979 -.079135
6 z -.227888 .000000 -.093095 .000000 .236673 .000000
7 x .008108 .335937 .314966 -.333601 .131698 -.332192
7 y -.254195 .061324 .093507 -.072968 -.207979 -.079135
7 z -.227888 .000000 -.093095 .000000 .236673 .000000
8 x .008108 .335936 .314966 -.333601 .131698 -.332192
8 y -.254195 .061324 .093507 -.072968 -.207979 -.079135
8 z -.227888 .000000 -.093095 .000000 .236673 .000000
9 x .002177 .090198 .084568 -.089571 .035361 -.089193
9 y -.068251 .016465 .025106 -.019592 -.055842 -.021248
9 z -.061188 .000000 -.024996 .000000 .063546 .000000
10 x .002177 .090198 .084568 -.089571 .035361 -.089193
10 y -.068251 .016466 .025106 -.019592 -.055842 -.021248
10 z -.061188 .000000 -.024996 .000000 .063546 .000000
11 x .002177 .090198 .084568 -.089571 .035361 -.089193
11 y -.068251 .016466 .025106 -.019592 -.055842 -.021248
11 z -.061188 .000000 -.024996 .000000 .063546 .000000
12 x .002177 .090198 .084568 -.089571 .035361 -.089193
12 y -.068251 .016465 .025106 -.019592 -.055842 -.021248
12 z -.061188 .000000 -.024996 .000000 .063546 .000000
13 x .002177 .090198 .084568 -.089571 .035361 -.089193
13 y -.068251 .016465 .025106 -.019592 -.055842 -.021248
13 z -.061188 .000000 -.024996 .000000 .063546 .000000
14 x .002177 .090198 .084568 -.089571 .035361 -.089193
14 y -.068251 .016465 .025106 -.019592 -.055842 -.021248
14 z -.061188 .000000 -.024996 .000000 .063546 .000000
15 x .002177 .090198 .084568 -.089571 .035361 -.089193
15 y -.068251 .016466 .025106 -.019592 -.055842 -.021248
15 z -.061188 .000000 -.024996 .000000 .063546 .000000
16 x .002177 .090198 .084568 -.089571 .035361 -.089193
16 y -.068251 .016465 .025106 -.019592 -.055842 -.021248
16 z -.061188 .000000 -.024996 .000000 .063546 .000000
Frequency 50.7110 111.0959 111.0959
IR Intensity .0000 .0007 .0007
Real Imaginary Real Imaginary Real Imaginary
1 x .000000 .000000 -.017515 -.017906 -.036664 -.017906
1 y .000000 .000000 -.018295 -.017906 .036281 -.017905
1 z .000000 .000000 .000000 .000000 .000000 .000001
2 x .000000 .000000 .036281 .036475 .018295 .036476
2 y .000000 .000000 .036664 .036474 -.017515 .036473
2 z .000000 .000000 .000000 .000000 .000000 .000000
3 x .000000 .000000 -.326707 -.330153 -.324137 -.330151
3 y .000000 .000000 -.333562 -.330152 .317078 -.330154
3 z .000000 .000000 .000000 .000000 .000000 .000001
4 x .000000 .000000 .317078 .320626 .333561 .320627
4 y .000000 .000000 .324137 .320625 -.326707 .320624
4 z .000000 .000000 .000000 .000000 .000000 -.000001
5 x .316366 -.316366 .137851 .139429 .148308 .139426
5 y -.316367 .316367 .140990 .139428 -.145327 .139431
5 z .000000 .000000 .365007 .365028 .003903 .365028
6 x -.316366 .316366 .137851 .139428 .148308 .139427
6 y .316367 -.316367 .140990 .139428 -.145327 .139430
6 z .000000 .000000 -.365007 -.365028 -.003903 -.365027
7 x .316367 -.316367 -.145327 -.146826 -.140990 -.146825
7 y .316366 -.316366 -.148308 -.146826 .137851 -.146827
7 z .000000 .000000 -.003903 .000000 .365007 -.000001
8 x -.316367 .316367 -.145327 -.146826 -.140990 -.146826
8 y -.316366 .316366 -.148308 -.146826 .137851 -.146828
8 z .000000 .000000 .003903 .000000 -.365007 .000000
9 x .134863 -.134863 .009989 .010245 .023966 .010244
9 y -.134864 .134864 .010499 .010244 -.023747 .010245
9 z .000000 .000000 .175537 .175547 .001877 .175548
10 x -.134863 .134863 .009989 .010245 .023966 .010245
10 y .134864 -.134864 .010499 .010245 -.023747 .010245
10 z .000000 .000000 -.175537 -.175547 -.001877 -.175547
11 x .134864 -.134864 -.023747 -.023858 -.010499 -.023858
11 y .134863 -.134863 -.023966 -.023858 .009989 -.023858
11 z .000000 .000000 -.001877 .000000 .175537 .000000
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13 y -.081999 .081999 .099866 .099113 -.069939 .099114
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14 x -.081999 .081999 .098349 .099113 .072058 .099113
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15 x .081999 -.081999 -.069939 -.071003 -.099866 -.071002
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16 x -.081999 .081999 -.069939 -.071003 -.099867 -.071002
16 y -.081999 .081999 -.072058 -.071002 .098349 -.071003
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IR Intensity .0000 .0022 .0022
Real Imaginary Real Imaginary Real Imaginary
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6 x .012396 .285421 .330878 .142001 .145909 -.142008
6 y .012396 -.113309 -.334219 .142014 .138086 -.142007
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7 x -.012396 .017950 -.138086 -.332571 -.334220 .332573
7 y .012396 .108046 .145909 -.332575 -.330878 .332571
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8 y -.012396 -.115605 .145909 -.332572 -.330878 .332571
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9 x .001213 -.019709 .048016 .043225 .043793 -.043225
9 y .001213 .032555 -.049033 .043225 .042651 -.043225
9 z .079069 .085685 .000586 -.049804 -.049801 .049804
10 x -.001213 .065499 .048016 .043224 .043793 -.043225
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IR Intensity .0000 .0187 .0187
Real Imaginary Real Imaginary Real Imaginary
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5 x .327174 -.327174 .042396 .219900 .220110 -.219900
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6 x -.327174 .327174 .042396 .219899 .220110 -.219900
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7 x -.327175 .327175 .219684 .043473 .044549 -.043473
7 y -.327174 .327174 -.220110 .043474 .042396 -.043473
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8 x .327175 -.327175 .219684 .043473 .044549 -.043473
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9 x .117930 -.117930 -.009262 .049786 .049742 -.049786
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10 x -.117930 .117930 -.009262 .049786 .049741 -.049786
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12 x .117930 -.117930 .049830 -.009018 -.008774 .009018
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15 x -.063634 .063634 .099216 .056379 .056866 -.056379
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16 x .063634 -.063634 .099216 .056379 .056866 -.056379
16 y .063634 -.063634 -.099768 .056380 .055892 -.056379
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IR Intensity .0002 .0002 .0000
Real Imaginary Real Imaginary Real Imaginary
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5 x -.020667 -.149744 .149297 .149744 .212810 .244849
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6 z -.009203 -.389092 .388984 .389092 .183699 .188436
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7 y -.149297 .017130 -.020667 -.017130 -.212810 .094717
7 z .388983 .000000 .009203 .000000 -.183699 .152909
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9 x -.105877 -.072147 .069663 .072147 .021554 .053789
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9 z .004632 .195823 -.195768 -.195823 .164874 .219409
10 x -.105877 -.072147 .069663 .072147 -.021554 .003709
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10 z -.004632 -.195823 .195768 .195823 .164874 .205914
11 x .074592 .104200 -.102464 -.104200 .021554 .045135
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12 x .074591 .104200 -.102464 -.104200 -.021554 .067731
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13 x .032826 .020950 -.020179 -.020950 .165376 .236801
13 y -.031836 .020950 -.021709 -.020950 .165375 .217888
13 z .002460 .104019 -.103990 -.104019 .047098 .055031
14 x .032826 .020950 -.020179 -.020950 -.165376 -.201281
14 y -.031836 .020950 -.021709 -.020950 -.165375 -.250577
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16 x -.021709 -.032340 .031836 .032340 -.165375 .103198
16 y .020179 -.032340 .032826 .032340 .165376 -.119904
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IR Intensity .0531 .1037 .1037
Real Imaginary Real Imaginary Real Imaginary
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1 y .000000 -.051636 .281095 -.028669 .034783 .028668
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4 z -.259509 .050175 .000000 .000000 .000000 .000000
5 x .210594 .285914 .030061 -.033591 .034251 .033590
5 y .210593 .282478 -.031521 -.033590 .032913 .033590
5 z .156471 .228832 .001694 .077999 -.077980 -.077999
6 x -.210594 -.276998 .030061 -.033590 .034252 .033590
6 y -.210594 -.278288 -.031521 -.033590 .032913 .033590
6 z .156471 .243928 -.001695 -.077999 .077980 .077999
7 x -.210593 .017267 .032913 -.030798 .031521 .030798
7 y .210594 -.005902 -.034252 -.030798 .030061 .030798
7 z .156471 -.114971 .077981 -.000001 .001694 .000000
8 x .210594 -.057203 .032913 -.030799 .031521 .030798
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8 z .156471 .001729 -.077981 .000000 -.001694 .000000
9 x .012701 -.069991 .428867 -.018303 .027624 .018300
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9 z .174515 .225995 .001014 .046690 -.046679 -.046690
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Frequency 704.5358 718.1476 732.7758
IR Intensity .0000 .0000 .0000
Real Imaginary Real Imaginary Real Imaginary
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5 x .032988 -.032988 .096199 .096200 -.125131 .125131
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6 x -.032988 .032988 -.096199 -.096199 .125131 -.125131
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7 x -.032988 .032988 .096200 .096200 -.125131 .125131
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8 x .032988 -.032987 -.096200 -.096200 .125131 -.125131
8 y .032988 -.032987 -.096199 -.096199 .125130 -.125130
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9 x -.233606 .233607 -.019140 -.019140 .326259 -.326259
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12 x -.233607 .233606 .019140 .019140 -.326260 .326260
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Frequency 743.9362 743.9362 824.3871
IR Intensity .6133 .6133 .0000
Real Imaginary Real Imaginary Real Imaginary
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6 z -.000261 .010436 -.010433 .010437 -.194019 .027417
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13 z .000055 -.002219 .002219 -.002219 -.055235 .003281
14 x .456739 -.025136 .013674 -.025112 -.047807 .086815
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14 z -.000056 .002219 -.002219 .002219 -.055235 -.001615
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16 z .002219 .000000 -.000056 .000000 .055236 .000000
Frequency 827.0262 962.1519 1042.4342
IR Intensity .0291 .0000 .0849
Real Imaginary Real Imaginary Real Imaginary
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11 x -.087236 .093152 -.237741 .237741 .035654 .037291
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12 x .087235 .014725 .237741 -.237741 .035654 .037291
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14 x -.038575 .169696 -.227180 .227180 .355224 .355495
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IR Intensity .0849 .1581 .1095
Real Imaginary Real Imaginary Real Imaginary
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6 z .003424 .288065 .169942 -.226997 -.000882 .037463
7 x .012030 -.017856 -.100974 .081120 -.003861 .171507
7 y -.012455 -.017854 .100974 -.026160 -.004217 .171506
7 z -.288044 .000002 .169942 -.193423 -.037452 .000000
8 x .012030 -.017855 .100974 -.019860 -.003861 .171507
8 y -.012455 -.017856 -.100974 .074841 -.004217 .171507
8 z .288043 .000000 .169942 -.009318 .037452 .000000
9 x -.038922 -.137456 .133488 -.160324 .188312 -.025232
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9 z .003532 .297158 -.242066 .255199 -.001212 .051454
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IR Intensity .1095 .0000 .0082
Real Imaginary Real Imaginary Real Imaginary
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5 x .004217 -.000178 -.103411 .197563 -.003591 -.144289
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6 x .004217 -.000178 .103411 .016824 -.003591 -.144289
6 y -.003861 -.000178 .103410 -.196734 .002519 -.144289
6 z -.037452 .037463 -.149330 .162838 .000017 .004631
7 x -.171464 .171507 -.103410 .057904 -.144299 -.003055
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8 x -.171464 .171507 .103410 .115894 -.144299 -.003055
8 y -.171455 .171507 -.103411 .054417 .144277 -.003055
8 z -.000882 .000000 .149330 .020994 -.004631 .000000
9 x .020804 -.025233 -.127087 -.006690 .006659 -.156950
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9 z -.051440 .051454 .228225 -.190515 .001141 .307435
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12 x .187125 -.187771 .127087 -.081646 -.156921 .007242
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13 z .014569 -.014573 -.058184 .042416 .000010 .002601
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IR Intensity .0082 .0000 .1332
Real Imaginary Real Imaginary Real Imaginary
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1 y -.536015 -.536019 .000000 -.024583 .000000 -.002771
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5 x .144277 .144289 .097387 -.033342 -.086230 .080045
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5 z .004631 .004631 -.048993 .015046 .021919 -.020333
6 x .144277 .144289 -.097387 .039626 .086230 -.084836
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6 z -.004631 -.004631 -.048993 .026438 .021919 -.021739
7 x .002519 .003055 .097387 -.214737 .086229 -.047250
7 y .003591 .003055 -.097387 .207151 -.086230 .045155
7 z .000017 .000000 .048993 -.109159 .021919 .008390
8 x .002519 .003055 -.097386 .027641 -.086229 .126000
8 y .003591 .003055 .097387 -.037161 .086230 -.128157
8 z -.000017 .000000 .048993 -.005883 .021919 -.051939
9 x .156976 .156950 -.074122 .048034 .055898 -.047952
9 y .156922 .156950 -.074122 .021275 .055898 -.054898
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10 z .307433 .307435 .284874 -.145433 -.256510 .250386
11 x -.007824 -.007242 -.074122 .116120 -.055898 .043002
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IR Intensity .3140 .3140 .0000
Real Imaginary Real Imaginary Real Imaginary
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1 y -.055781 -.259653 .253592 .259653 .000000 -.001434
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6 x .036866 .207256 -.204070 -.207256 .059535 .089261
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6 z .031807 .150893 -.147502 -.150893 .139397 .198231
7 x .201127 -.006978 .050509 .006978 -.059535 -.002125
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IR Intensity .2522 .0000 .1870
Real Imaginary Real Imaginary Real Imaginary
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6 y .065080 .089407 .063766 .118671 .001110 .094290
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IR Intensity .1870 .1623 .0000
Real Imaginary Real Imaginary Real Imaginary
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IR Intensity .1605 .1605 .8149
Real Imaginary Real Imaginary Real Imaginary
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10 x -.002999 .285137 -.285128 .285136 -.218087 .336802
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10 z .000689 -.205454 .205453 -.205454 .148452 -.233449
11 x .285141 -.002050 .001088 -.002043 -.218087 .231073
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12 z .205452 -.000001 -.000688 .000000 .148452 .040645
13 x -.001509 .015990 -.015985 .015990 .014100 -.006081
13 y .001402 .015989 -.015994 .015989 .014100 -.009696
13 z -.001650 .492977 -.492973 .492975 .325719 -.324781
14 x -.001509 .015989 -.015984 .015989 -.014100 .013523
14 y .001402 .015990 -.015994 .015990 -.014100 .010422
14 z .001652 -.492974 .492973 -.492975 .325719 -.466952
15 x .015994 -.001456 .001402 -.001456 -.014100 .029191
15 y -.015984 -.001455 .001509 -.001456 .014100 -.018270
15 z -.492973 .000014 .001651 .000000 .325719 -.263495
16 x .015994 -.001456 .001402 -.001456 .014100 .003349
16 y -.015985 -.001456 .001509 -.001456 -.014100 .006904
16 z .492972 .000000 -.001651 .000000 .325718 .000000
--------------------------------------------------------------------------------
Phonon properties (per mole of unit cells):
--------------------------------------------------------------------------------
Temperature = .000000 K
Zero point energy = 3.474974 eV
--------------------------------------------------------------------------------
Phonon density of states :
--------------------------------------------------------------------------------
Frequency Density of States
--------------------------------------------------------------------------------
.00000 |****************************** .064
52.00000 | .000
104.00000 |************************************************************ .128
156.00000 | .000
208.00000 |******************** .043
260.00000 | .000
312.00000 | .000
364.00000 | .000
416.00000 | .000
468.00000 |******************** .043
520.00000 |******************** .043
572.00000 |******************** .043
624.00000 | .000
676.00000 |******************** .043
728.00000 |****************************** .064
780.00000 |******************** .043
832.00000 | .000
884.00000 | .000
936.00000 |********** .021
988.00000 | .000
1040.00000 |************************************************** .106
1092.00000 |********** .021
1144.00000 | .000
1196.00000 | .000
1248.00000 | .000
1300.00000 | .000
1352.00000 | .000
1404.00000 |******************** .043
1456.00000 | .000
1508.00000 | .000
1560.00000 |********** .021
1612.00000 |****************************** .064
1664.00000 | .000
1716.00000 |******************** .043
1768.00000 | .000
1820.00000 | .000
1872.00000 | .000
1924.00000 | .000
1976.00000 | .000
2028.00000 | .000
2080.00000 | .000
2132.00000 | .000
2184.00000 | .000
2236.00000 | .000
2288.00000 | .000
2340.00000 | .000
2392.00000 | .000
2444.00000 | .000
2496.00000 | .000
2548.00000 | .000
2600.00000 | .000
2652.00000 | .000
2704.00000 | .000
2756.00000 | .000
2808.00000 | .000
2860.00000 | .000
2912.00000 | .000
2964.00000 | .000
3016.00000 | .000
3068.00000 | .000
3120.00000 | .000
3172.00000 |**************************************** .085
3224.00000 | .000
3276.00000 |**************************************** .085
--------------------------------------------------------------------------------
Time to end of optimisation = 6.6000 seconds
Timing analysis for Gulp :
--------------------------------------------------------------------------------
Task / Subroutine Time (Seconds)
--------------------------------------------------------------------------------
Calculation of reciprocal space energy and derivatives .7500
Calculation of real space energy and derivatives 4.2700
Calculation of three-body energy and derivatives .2600
Calculation of four-body energy and derivatives .1100
Calculation of properties .0400
Calculation of phonons 1.2500
Calculation of hessian .0100
Matrix inversion .0200
Matrix diagonalisation .1500
Disk read/write operations to scratch files .0400
--------------------------------------------------------------------------------
Total CPU time 6.6200
--------------------------------------------------------------------------------
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