/usr/share/gdis/models/gibb_best3.got is in gdis-data 0.90-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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* GENERAL UTILITY LATTICE PROGRAM *
* Julian Gale, Imperial College *
* Version 1.4 *
********************************************************************************
* optimise - perform optimisation run *
* conp - constant pressure calculation *
* phonon - calculate phonons for final geometry *
* bond - calculate bond lengths for final geometry *
* molecule - molecule option activated, Coulomb subtract within molecule *
* compare - compare initial and final structures *
********************************************************************************
* gibbsite fit *
********************************************************************************
Job Started at 10:12.47 16th May 2002
Number of CPUs = 1
Total number of configurations input = 1
********************************************************************************
* Input for Configuration = 1 : gibbsite *
********************************************************************************
Formula = Al8O24H24
Number of irreducible atoms/shells = 20
Total number atoms/shells = 80
Dimensionality = 3 : Bulk
Symmetry :
Crystal family : Monoclinic
Crystal class (Groth - 1921) : Monoclinic Prismatic
Space group (centrosymmetric) : P 1 21/N 1
Non-standard setting of group : P 21/C
Patterson group : P 2/m
Cartesian lattice vectors (Angstroms) :
8.684000 0.000000 0.000000
0.000000 5.078000 0.000000
-0.770654 0.000000 9.705452
Cell parameters (Angstroms/Degrees):
a = 8.6840 alpha = 90.0000
b = 5.0780 beta = 94.5400
c = 9.7360 gamma = 90.0000
Initial cell volume = 427.984711 Angs**3
Temperature of configuration = 0.0000 K
Pressure of configuration = 0.000 GPa
Fractional coordinates of asymmetric unit :
--------------------------------------------------------------------------------
No. Atomic x y z Charge Occupancy
Label (Frac) (Frac) (Frac) (e) (Frac)
--------------------------------------------------------------------------------
1 Al c 0.167900 * 0.529500 * 0.997700 * 3.000000 1.000000
2 Al c 0.334400 * 0.023600 * 0.997600 * 3.000000 1.000000
3 O1 c 0.177900 * 0.218300 * 0.888500 * 0.948000 1.000000
4 O1 c 0.669200 * 0.655800 * 0.897700 * 0.948000 1.000000
5 O1 c 0.498400 * 0.131500 * 0.895600 * 0.948000 1.000000
6 O1 c 0.979500 * 0.629300 * 0.893200 * 0.948000 1.000000
7 O1 c 0.297100 * 0.717800 * 0.894800 * 0.948000 1.000000
8 O1 c 0.819400 * 0.149100 * 0.898500 * 0.948000 1.000000
9 H1 c 0.077262 * 0.136549 * 0.874464 * 0.418000 1.000000
10 H1 c 0.574642 * 0.552033 * 0.897494 * 0.418000 1.000000
11 H1 c 0.494353 * 0.110970 * 0.795476 * 0.418000 1.000000
12 H1 c 0.951158 * 0.814745 * 0.886939 * 0.418000 1.000000
13 H1 c 0.295768 * 0.716748 * 0.794078 * 0.418000 1.000000
14 H1 c 0.805904 * 0.161311 * 0.797539 * 0.418000 1.000000
15 O1 s 0.177900 * 0.218300 * 0.888500 * -2.366000 1.000000
16 O1 s 0.669200 * 0.655800 * 0.897700 * -2.366000 1.000000
17 O1 s 0.498400 * 0.131500 * 0.895600 * -2.366000 1.000000
18 O1 s 0.979500 * 0.629300 * 0.893200 * -2.366000 1.000000
19 O1 s 0.297100 * 0.717800 * 0.894800 * -2.366000 1.000000
20 O1 s 0.819400 * 0.149100 * 0.898500 * -2.366000 1.000000
--------------------------------------------------------------------------------
Molecule list generated from bondlengths :
Total number of molecules = 24
--------------------------------------------------------------------------------
Molecule No./: Atoms
Periodicity :
--------------------------------------------------------------------------------
1 0 : O1 c 9 H1 c 33 O1 s 57
2 0 : O1 c 10 H1 c 34 O1 s 58
3 0 : O1 c 11 H1 c 35 O1 s 59
4 0 : O1 c 12 H1 c 36 O1 s 60
5 0 : O1 c 13 H1 c 37 O1 s 61
6 0 : O1 c 14 H1 c 38 O1 s 62
7 0 : O1 c 15 H1 c 39 O1 s 63
8 0 : O1 c 16 H1 c 40 O1 s 64
9 0 : O1 c 17 H1 c 41 O1 s 65
10 0 : O1 c 18 H1 c 42 O1 s 66
11 0 : O1 c 19 H1 c 43 O1 s 67
12 0 : O1 c 20 H1 c 44 O1 s 68
13 0 : O1 c 21 H1 c 45 O1 s 69
14 0 : O1 c 22 H1 c 46 O1 s 70
15 0 : O1 c 23 H1 c 47 O1 s 71
16 0 : O1 c 24 H1 c 48 O1 s 72
17 0 : O1 c 25 H1 c 49 O1 s 73
18 0 : O1 c 26 H1 c 50 O1 s 74
19 0 : O1 c 27 H1 c 51 O1 s 75
20 0 : O1 c 28 H1 c 52 O1 s 76
21 0 : O1 c 29 H1 c 53 O1 s 77
22 0 : O1 c 30 H1 c 54 O1 s 78
23 0 : O1 c 31 H1 c 55 O1 s 79
24 0 : O1 c 32 H1 c 56 O1 s 80
--------------------------------------------------------------------------------
Bond calculation :
--------------------------------------------------------------------------------
Asymmetric unit site Full lattice sites No. Distance No. Distance
(Angs) (Angs)
--------------------------------------------------------------------------------
3 O1 core H1 core 1 0.9674
--------------------------------------------------------------------------------
4 O1 core H1 core 1 0.9755
--------------------------------------------------------------------------------
5 O1 core H1 core 1 0.9782
--------------------------------------------------------------------------------
6 O1 core H1 core 1 0.9740
--------------------------------------------------------------------------------
7 O1 core H1 core 1 0.9798
--------------------------------------------------------------------------------
8 O1 core H1 core 1 0.9826
--------------------------------------------------------------------------------
9 H1 core O1 core 1 0.9674
O1 shell 1 0.9674
--------------------------------------------------------------------------------
10 H1 core O1 core 1 0.9755
O1 shell 1 0.9755
--------------------------------------------------------------------------------
11 H1 core O1 core 1 0.9782
O1 shell 1 0.9782
--------------------------------------------------------------------------------
12 H1 core O1 core 1 0.9740
O1 shell 1 0.9740
--------------------------------------------------------------------------------
13 H1 core O1 core 1 0.9798
O1 shell 1 0.9798
--------------------------------------------------------------------------------
14 H1 core O1 core 1 0.9826
O1 shell 1 0.9826
--------------------------------------------------------------------------------
15 O1 shell H1 core 1 0.9674
--------------------------------------------------------------------------------
16 O1 shell H1 core 1 0.9755
--------------------------------------------------------------------------------
17 O1 shell H1 core 1 0.9782
--------------------------------------------------------------------------------
18 O1 shell H1 core 1 0.9740
--------------------------------------------------------------------------------
19 O1 shell H1 core 1 0.9798
--------------------------------------------------------------------------------
20 O1 shell H1 core 1 0.9826
--------------------------------------------------------------------------------
********************************************************************************
* General input information *
********************************************************************************
Species output for all configurations :
--------------------------------------------------------------------------------
Species Type Atomic Atomic Charge Radii (Angs) Library
Number Mass (e) Cova Ionic VDW Symbol
--------------------------------------------------------------------------------
Al Core 13 26.98 3.0000 0.100 0.000 2.050
O1 Core 8 16.00 0.9480 0.730 0.000 1.360
O1 Shell 8 0.00 -2.3660 0.730 0.000 1.360
H1 Core 1 1.01 0.4180 0.370 0.000 1.080
--------------------------------------------------------------------------------
Accuracy factor for lattice sums = 8.000
Time limit = Infinity
**** Warning - potential 5 is acting on the core of an ion with a shell ****
General interatomic potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
O1 c O1 s Spring (c-s) 60.1 0.000 .000 .000 0.000 0.600
--------------------------------------------------------------------------------
Intramolecular potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
H1 c O1 c Morse 5.42 2.27 .950 .000 0.000 1 Bond
--------------------------------------------------------------------------------
Intermolecular potentials :
--------------------------------------------------------------------------------
Atom Types Potential A B C D Cutoffs(Ang)
1 2 Min Max
--------------------------------------------------------------------------------
Al c O1 s Buckingham 0.134E+04 0.294 .000 .000 0.000 15.000
H1 c Al c Buckingham 560. 0.291 .000 .000 0.000 15.000
O1 s O1 s Buckingham 0.100E+05 0.149 17.0 .000 0.000 15.000
H1 c O1 s Buckingham 235. 0.250 .000 .000 0.000 15.000
--------------------------------------------------------------------------------
********************************************************************************
* Output for configuration 1 : gibbsite *
********************************************************************************
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = -25.80170987 eV
Monopole - monopole (real) = -106.27994246 eV
Monopole - monopole (recip)= -482.65132675 eV
Monopole - monopole (total)= -588.93126921 eV
--------------------------------------------------------------------------------
Total lattice energy = -614.73297909 eV
--------------------------------------------------------------------------------
Total lattice energy = -59312.3354 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Number of variables = 64
Maximum number of calculations = 1000
Maximum Hessian update interval = 10
Maximum step size = 1.0000000
Maximum parameter tolerance = 0.0000100
Maximum function tolerance = 0.0000100
Maximum gradient tolerance = 0.0000100
Symmetry constrained optimisation
Symmetry used for second derivatives
Newton-Raphson optimiser to be used
BFGS hessian update to be used
Minimiser to switch to RFO
When gradient norm is less than 1.000000
Start of bulk optimisation :
Cycle: 0 Energy: -614.732979 Gnorm: 22.356176 CPU: 0.340
** Hessian calculated **
Cycle: 1 Energy: -634.618746 Gnorm: 6.499160 CPU: 0.640
** Hessian calculated **
Cycle: 2 Energy: -639.717274 Gnorm: 2.984550 CPU: 1.150
** Hessian calculated **
Cycle: 3 Energy: -640.917946 Gnorm: 0.704357 CPU: 1.730
** Hessian has wrong structure
** Imaginary eigenvectors = 1
Cycle: 4 Energy: -640.953060 Gnorm: 0.516124 CPU: 2.450
** Hessian has required structure
Cycle: 5 Energy: -641.101429 Gnorm: 0.569093 CPU: 2.980
** Hessian has required structure
Cycle: 6 Energy: -641.152496 Gnorm: 0.661835 CPU: 3.280
** Hessian has required structure
Cycle: 7 Energy: -641.202397 Gnorm: 0.322070 CPU: 3.580
** Hessian has required structure
Cycle: 8 Energy: -641.226046 Gnorm: 0.488964 CPU: 3.960
** Hessian has required structure
Cycle: 9 Energy: -641.252517 Gnorm: 0.208600 CPU: 4.260
** Hessian has required structure
Cycle: 10 Energy: -641.267112 Gnorm: 0.270555 CPU: 4.640
** Hessian has required structure
Cycle: 11 Energy: -641.275158 Gnorm: 0.252971 CPU: 4.950
** Hessian has required structure
Cycle: 12 Energy: -641.285561 Gnorm: 0.093184 CPU: 5.260
** Hessian has required structure
Cycle: 13 Energy: -641.288435 Gnorm: 0.168299 CPU: 5.560
** Hessian has required structure
Cycle: 14 Energy: -641.290944 Gnorm: 0.072392 CPU: 5.870
** Hessian has required structure
Cycle: 15 Energy: -641.293375 Gnorm: 0.039283 CPU: 6.470
** Hessian has required structure
Cycle: 16 Energy: -641.293500 Gnorm: 0.004719 CPU: 6.770
** Hessian has required structure
Cycle: 17 Energy: -641.293525 Gnorm: 0.002174 CPU: 7.070
** Hessian has required structure
Cycle: 18 Energy: -641.293533 Gnorm: 0.000485 CPU: 7.380
** Hessian has required structure
**** Optimisation achieved ****
Final energy = -641.29353313
Final Gnorm = 0.00048513
Components of energy :
--------------------------------------------------------------------------------
Interatomic potentials = 1.17422707 eV
Monopole - monopole (real) = 274.04339482 eV
Monopole - monopole (recip)= -916.51115502 eV
Monopole - monopole (total)= -642.46776020 eV
--------------------------------------------------------------------------------
Total lattice energy = -641.29353313 eV
--------------------------------------------------------------------------------
Total lattice energy = -61875.0229 kJ/(mole unit cells)
--------------------------------------------------------------------------------
Final asymmetric unit coordinates :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (Frac) (Frac) (Frac) (Angs)
--------------------------------------------------------------------------------
1 Al c 0.163906 0.545673 0.995790 0.000000
2 Al c 0.335105 0.041903 0.996397 0.000000
3 O1 c 0.174186 0.232565 0.875988 0.000000
4 O1 c 0.646417 0.610924 0.908882 0.000000
5 O1 c 0.495827 0.094021 0.873227 0.000000
6 O1 c 0.968739 0.689307 0.907255 0.000000
7 O1 c 0.253157 0.771086 0.863629 0.000000
8 O1 c 0.785315 0.157229 0.873150 0.000000
9 H1 c 0.105687 0.173221 0.794685 0.000000
10 H1 c 0.555853 0.497175 0.879283 0.000000
11 H1 c 0.502767 0.112793 0.772665 0.000000
12 H1 c 0.948073 0.881514 0.884056 0.000000
13 H1 c 0.231647 0.800112 0.763007 0.000000
14 H1 c 0.787893 0.149378 0.771571 0.000000
15 O1 s 0.184203 0.242690 0.888503 0.000000
16 O1 s 0.660055 0.626923 0.916860 0.000000
17 O1 s 0.495299 0.087133 0.889301 0.000000
18 O1 s 0.972286 0.661212 0.914353 0.000000
19 O1 s 0.254166 0.769635 0.880535 0.000000
20 O1 s 0.783809 0.160932 0.888989 0.000000
--------------------------------------------------------------------------------
Final cell parameters and derivatives :
--------------------------------------------------------------------------------
a 8.809466 Angstrom dE/de1(xx) 0.000553 eV/strain
b 4.993449 Angstrom dE/de2(yy) 0.000098 eV/strain
c 9.787438 Angstrom dE/de3(zz) 0.003072 eV/strain
alpha 90.000000 Degrees dE/de4(yz) 0.000000 eV/strain
beta 95.950869 Degrees dE/de5(xz) 0.000716 eV/strain
gamma 90.000000 Degrees dE/de6(xy) 0.000000 eV/strain
--------------------------------------------------------------------------------
Primitive cell volume = 428.225533 Angs**3
Density of cell = 2.420046 g/cm**3
Non-primitive cell volume = 428.225533 Angs**3
Final internal derivatives :
--------------------------------------------------------------------------------
No. Atomic x y z Radius
Label (eV) (eV) (eV) (eV/Angs)
--------------------------------------------------------------------------------
1 Al c -0.000045 0.000208 0.001742 0.000000
2 Al c -0.000243 -0.000020 0.001699 0.000000
3 O1 c 0.003131 0.001088 0.006241 0.000000
4 O1 c 0.000664 0.000291 0.000016 0.000000
5 O1 c 0.000009 0.000078 -0.000125 0.000000
6 O1 c -0.000653 0.000514 -0.000064 0.000000
7 O1 c 0.002785 -0.001873 0.019092 0.000000
8 O1 c 0.000220 -0.000086 -0.000007 0.000000
9 H1 c -0.004514 -0.001588 -0.005774 0.000000
10 H1 c -0.000650 -0.000312 -0.000335 0.000000
11 H1 c 0.000289 0.000127 -0.000657 0.000000
12 H1 c 0.000343 -0.000141 -0.000037 0.000000
13 H1 c -0.002040 0.001610 -0.021172 0.000000
14 H1 c 0.000184 -0.000048 -0.000158 0.000000
15 O1 s 0.001017 0.000347 -0.001812 0.000000
16 O1 s -0.000104 0.000015 0.000442 0.000000
17 O1 s -0.000247 -0.000061 0.000459 0.000000
18 O1 s 0.000541 -0.000429 -0.000033 0.000000
19 O1 s -0.001401 0.000284 0.000421 0.000000
20 O1 s -0.000574 0.000177 0.000303 0.000000
--------------------------------------------------------------------------------
Comparison of initial and final structures :
--------------------------------------------------------------------------------
Parameter Initial value Final value Difference Units Percent
--------------------------------------------------------------------------------
Volume 427.984711 428.225533 0.240821 Angs**3 0.06
a 8.684000 8.809466 0.125466 Angstroms 1.44
b 5.078000 4.993449 -0.084551 Angstroms -1.67
c 9.736000 9.787438 0.051438 Angstroms 0.53
alpha 90.000000 90.000000 0.000000 Degrees 0.00
beta 94.540000 95.950869 1.410869 Degrees 1.49
gamma 90.000000 90.000000 0.000000 Degrees 0.00
1 x 0.167900 0.163906 0.003994 Fractional 2.38
1 y 0.529500 0.545673 0.016173 Fractional 3.05
1 z 0.997700 0.995790 0.001910 Fractional 0.19
2 x 0.334400 0.335105 0.000705 Fractional 0.21
2 y 0.023600 0.041903 0.018303 Fractional 77.55
2 z 0.997600 0.996397 0.001203 Fractional 0.12
3 x 0.177900 0.174186 0.003714 Fractional 2.09
3 y 0.218300 0.232565 0.014265 Fractional 6.53
3 z 0.888500 0.875988 0.012512 Fractional 1.41
4 x 0.669200 0.646417 0.022783 Fractional 3.40
4 y 0.655800 0.610924 0.044876 Fractional 6.84
4 z 0.897700 0.908882 0.011182 Fractional 1.25
5 x 0.498400 0.495827 0.002573 Fractional 0.52
5 y 0.131500 0.094021 0.037479 Fractional 28.50
5 z 0.895600 0.873227 0.022373 Fractional 2.50
6 x 0.979500 0.968739 0.010761 Fractional 1.10
6 y 0.629300 0.689307 0.060007 Fractional 9.54
6 z 0.893200 0.907255 0.014055 Fractional 1.57
7 x 0.297100 0.253157 0.043943 Fractional 14.79
7 y 0.717800 0.771086 0.053286 Fractional 7.42
7 z 0.894800 0.863629 0.031171 Fractional 3.48
8 x 0.819400 0.785315 0.034085 Fractional 4.16
8 y 0.149100 0.157229 0.008129 Fractional 5.45
8 z 0.898500 0.873150 0.025350 Fractional 2.82
9 x 0.077262 0.105687 0.028425 Fractional 36.79
9 y 0.136549 0.173221 0.036672 Fractional 26.86
9 z 0.874464 0.794685 0.079779 Fractional 9.12
10 x 0.574642 0.555853 0.018789 Fractional 3.27
10 y 0.552033 0.497175 0.054858 Fractional 9.94
10 z 0.897494 0.879283 0.018211 Fractional 2.03
11 x 0.494353 0.502767 0.008414 Fractional 1.70
11 y 0.110970 0.112793 0.001823 Fractional 1.64
11 z 0.795476 0.772665 0.022811 Fractional 2.87
12 x 0.951158 0.948073 0.003085 Fractional 0.32
12 y 0.814745 0.881514 0.066769 Fractional 8.20
12 z 0.886939 0.884056 0.002883 Fractional 0.33
13 x 0.295768 0.231647 0.064121 Fractional 21.68
13 y 0.716748 0.800112 0.083364 Fractional 11.63
13 z 0.794078 0.763007 0.031071 Fractional 3.91
14 x 0.805904 0.787893 0.018011 Fractional 2.23
14 y 0.161311 0.149378 0.011933 Fractional 7.40
14 z 0.797539 0.771571 0.025968 Fractional 3.26
15 x 0.177900 0.184203 0.006303 Fractional 3.54
15 y 0.218300 0.242690 0.024390 Fractional 11.17
15 z 0.888500 0.888503 0.000003 Fractional 0.00
16 x 0.669200 0.660055 0.009145 Fractional 1.37
16 y 0.655800 0.626923 0.028877 Fractional 4.40
16 z 0.897700 0.916860 0.019160 Fractional 2.13
17 x 0.498400 0.495299 0.003101 Fractional 0.62
17 y 0.131500 0.087133 0.044367 Fractional 33.74
17 z 0.895600 0.889301 0.006299 Fractional 0.70
18 x 0.979500 0.972286 0.007214 Fractional 0.74
18 y 0.629300 0.661212 0.031912 Fractional 5.07
18 z 0.893200 0.914353 0.021153 Fractional 2.37
19 x 0.297100 0.254166 0.042934 Fractional 14.45
19 y 0.717800 0.769635 0.051835 Fractional 7.22
19 z 0.894800 0.880535 0.014265 Fractional 1.59
20 x 0.819400 0.783809 0.035591 Fractional 4.34
20 y 0.149100 0.160932 0.011832 Fractional 7.94
20 z 0.898500 0.888989 0.009511 Fractional 1.06
--------------------------------------------------------------------------------
Bond calculation :
--------------------------------------------------------------------------------
Asymmetric unit site Full lattice sites No. Distance No. Distance
(Angs) (Angs)
--------------------------------------------------------------------------------
3 O1 core H1 core 1 0.9928
--------------------------------------------------------------------------------
4 O1 core H1 core 1 0.9976
--------------------------------------------------------------------------------
5 O1 core H1 core 1 0.9969
--------------------------------------------------------------------------------
6 O1 core H1 core 1 0.9986
--------------------------------------------------------------------------------
7 O1 core H1 core 1 0.9940
--------------------------------------------------------------------------------
8 O1 core H1 core 1 0.9976
--------------------------------------------------------------------------------
9 H1 core O1 core 1 0.9928
O1 shell 1 1.1447
--------------------------------------------------------------------------------
10 H1 core O1 core 1 0.9976
O1 shell 1 1.1522
--------------------------------------------------------------------------------
11 H1 core O1 core 1 0.9969
O1 shell 1 1.1574
--------------------------------------------------------------------------------
12 H1 core O1 core 1 0.9986
O1 shell 1 1.1535
--------------------------------------------------------------------------------
13 H1 core O1 core 1 0.9940
O1 shell 1 1.1569
--------------------------------------------------------------------------------
14 H1 core O1 core 1 0.9976
O1 shell 1 1.1550
--------------------------------------------------------------------------------
15 O1 shell H1 core 1 1.1447
--------------------------------------------------------------------------------
16 O1 shell H1 core 1 1.1522
--------------------------------------------------------------------------------
17 O1 shell H1 core 1 1.1574
--------------------------------------------------------------------------------
18 O1 shell H1 core 1 1.1535
--------------------------------------------------------------------------------
19 O1 shell H1 core 1 1.1569
--------------------------------------------------------------------------------
20 O1 shell H1 core 1 1.1550
--------------------------------------------------------------------------------
Phonon Calculation :
Number of k points for this configuration = 1
--------------------------------------------------------------------------------
K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000
--------------------------------------------------------------------------------
Frequencies (cm-1) :
0.00 0.00 0.00 50.92 56.30 82.89 95.27 99.85 100.12
105.94 111.26 138.54 144.92 155.36 164.17 166.66 171.61 178.37
183.10 188.18 198.03 200.94 203.71 208.43 213.26 213.39 216.67
219.36 222.33 230.78 253.97 257.80 260.16 265.55 271.45 274.80
283.16 288.29 304.15 307.76 313.75 322.13 356.50 358.01 361.12
362.91 371.20 379.28 385.97 390.59 393.97 395.43 408.23 411.03
424.95 431.64 431.88 435.00 438.79 442.17 454.96 457.72 459.04
471.32 472.86 494.16 499.91 505.20 512.89 515.32 518.54 527.24
529.91 534.97 535.12 536.22 541.20 542.08 544.81 546.19 557.25
562.26 567.21 569.37 573.69 579.60 586.21 587.67 593.29 599.26
602.83 609.83 610.38 611.23 621.89 624.95 628.87 640.38 647.19
648.00 653.86 661.30 665.16 675.51 680.23 684.12 689.39 704.09
713.22 713.24 730.37 735.12 736.23 747.42 756.63 764.10 776.05
780.56 793.46 798.40 804.71 818.06 836.71 839.49 841.05 842.95
847.65 860.06 895.85 903.18 907.34 919.27 932.34 949.63 954.77
961.02 965.69 986.60 991.07 995.59 1006.17 1019.47 1039.48 1042.56
3438.72 3439.18 3439.29 3440.19 3449.25 3449.99 3450.31 3452.50 3460.56
3464.27 3472.84 3473.65 3481.79 3483.43 3489.57 3495.49 3498.90 3499.57
3505.78 3506.59 3529.41 3530.30 3552.75 3575.11
--------------------------------------------------------------------------------
Phonon properties (per mole of unit cells): Temperature = 0.000 K
--------------------------------------------------------------------------------
Zero point energy = 9.752765 eV
--------------------------------------------------------------------------------
Phonon density of states :
--------------------------------------------------------------------------------
Frequency Density of States
--------------------------------------------------------------------------------
0.00000 |******** 0.012
56.00000 |****************************** 0.042
112.00000 |********************* 0.030
168.00000 |******************************************************* 0.078
224.00000 |****************************** 0.042
280.00000 |************************* 0.036
336.00000 |********************************** 0.048
392.00000 |****************************************** 0.060
448.00000 |****************************** 0.042
504.00000 |************************************************************ 0.084
560.00000 |******************************************************* 0.078
616.00000 |************************************** 0.054
672.00000 |****************************** 0.042
728.00000 |********************************** 0.048
784.00000 |************************* 0.036
840.00000 |********************* 0.030
896.00000 |********************* 0.030
952.00000 |****************************** 0.042
1008.00000 |************ 0.018
1064.00000 | 0.000
1120.00000 | 0.000
1176.00000 | 0.000
1232.00000 | 0.000
1288.00000 | 0.000
1344.00000 | 0.000
1400.00000 | 0.000
1456.00000 | 0.000
1512.00000 | 0.000
1568.00000 | 0.000
1624.00000 | 0.000
1680.00000 | 0.000
1736.00000 | 0.000
1792.00000 | 0.000
1848.00000 | 0.000
1904.00000 | 0.000
1960.00000 | 0.000
2016.00000 | 0.000
2072.00000 | 0.000
2128.00000 | 0.000
2184.00000 | 0.000
2240.00000 | 0.000
2296.00000 | 0.000
2352.00000 | 0.000
2408.00000 | 0.000
2464.00000 | 0.000
2520.00000 | 0.000
2576.00000 | 0.000
2632.00000 | 0.000
2688.00000 | 0.000
2744.00000 | 0.000
2800.00000 | 0.000
2856.00000 | 0.000
2912.00000 | 0.000
2968.00000 | 0.000
3024.00000 | 0.000
3080.00000 | 0.000
3136.00000 | 0.000
3192.00000 | 0.000
3248.00000 | 0.000
3304.00000 | 0.000
3360.00000 | 0.000
3416.00000 |****************************************** 0.060
3472.00000 |****************************************** 0.060
3528.00000 |***************** 0.024
--------------------------------------------------------------------------------
Time to end of optimisation = 8.5900 seconds
Peak dynamic memory used = 1.65 MB
Timing analysis for Gulp :
--------------------------------------------------------------------------------
Task / Subroutine Time (Seconds)
--------------------------------------------------------------------------------
Calculation of reciprocal space energy and derivatives 0.6600
Calculation of reciprocal space energy using symmetry 1.0700
Calculation of real space energy and derivatives 0.4400
Calculation of real space energy using symmetry 6.1500
Calculation of phonons 0.7300
Calculation of hessian 0.3600
Matrix diagonalisation 0.0200
Calculation of transformation matrix 0.0100
Symmetry generation of equivalent positions 0.0400
--------------------------------------------------------------------------------
Total CPU time 8.5900
--------------------------------------------------------------------------------
Job Finished at 10:12.56 16th May 2002
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