[gpaw-users] Calculations in LCAO mode
Ulrik Grønbjerg
s072139 at student.dtu.dk
Thu Feb 23 15:06:42 CET 2012
Hi all
I have attached the txt-file. In this case it managed to converge the first
SCF-cycle in 113 steps, but the second one failed to converge.
Best wishes
Ulrik
2012/2/23 Ask Hjorth Larsen <askhl at fysik.dtu.dk>
> Hi
>
>
> On Thu, 23 Feb 2012, Ulrik Grønbjerg wrote:
>
> Yes, it works when I set it at the time of submission/execution, so it is
>> only a matter of convenience.
>>
>> Unfortunately, some problems have come up with regard to convergence of
>> the SCF-cycle. I use the mixer that is suggested
>> for metallic systems and the strict convergence criterion for the
>> Poissonsolver that is suggested here:
>> https://wiki.fysik.dtu.dk/**gpaw/documentation/**
>> convergence/convergence.html?**highlight=convergence%20issue<https://wiki.fysik.dtu.dk/gpaw/documentation/convergence/convergence.html?highlight=convergence%20issue>
>>
>> The first calculation on the clean metal-slab converges after a little
>> more than 100 iterations, but the slabs with
>> adsorbates fail to converge in 120 iterations. Are there any other
>> "tricks" I can try to improve the convergence in LCAO
>> mode?
>>
>> Best wishes
>> Ulrik
>>
>
> If you send the GPAW text file we can have a look.
>
> Regards
> Ask
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___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.8.0.8092
|___|_|
User: s072139 at c100.dcsc.fysik.dtu.dk
Date: Tue Feb 21 13:50:12 2012
Arch: x86_64
Pid: 29235
Dir: /opt/campos-gpaw/0.8.0.8092/1.el5.fys.open64.4.2.4.python2.4.without_ase.openmpi.1.4.3.goto2.2.1.13.acml.4.4.0/lib64/python2.4/site-packages/gpaw
ase: /home/camp/s072139/ase/ase version: 3.5.2
numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpy
units: Angstrom and eV
Extra parameters: {'fprojectors': True}
Memory estimate
---------------
Process memory now: 78.59 MiB
Calculator 1795.69 MiB
Density 847.76 MiB
Arrays 90.59 MiB
Localized functions 650.06 MiB
Mixer 34.67 MiB
Interpolator 72.43 MiB
Hamiltonian 379.27 MiB
Arrays 59.24 MiB
Restrictor 48.92 MiB
XC 0.00 MiB
Poisson 222.85 MiB
vbar 48.27 MiB
Wavefunctions 568.66 MiB
C [qnM] 37.87 MiB
S, T [2 x qmm] 211.41 MiB
P [aqMi] 3.66 MiB
TCI 0.00 MiB
BasisFunctions 315.72 MiB
Eigensolver 0.00 MiB
Positions:
0 La 0.0000 0.0000 14.0000
1 La 2.7562 4.7741 14.0000
2 Pt 0.0000 3.1827 14.0000
3 Pt 0.0000 4.7741 16.2422
4 Pt 0.0000 6.3654 14.0000
5 Pt 1.3781 2.3870 16.2422
6 Pt 1.3781 7.1611 16.2422
7 Pt 2.7562 0.0000 16.2422
8 Pt 2.7562 1.5914 14.0000
9 Pt 2.7562 7.9568 14.0000
10 Pt 4.1343 2.3870 16.2422
11 Pt 4.1343 7.1611 16.2422
12 La 0.0000 0.0000 18.4845
13 La 2.7562 4.7741 18.4845
14 Pt 0.0000 3.1827 18.4845
15 Pt 0.0000 4.7741 20.7267
16 Pt 0.0000 6.3654 18.4845
17 Pt 1.3781 2.3870 20.7267
18 Pt 1.3781 7.1611 20.7267
19 Pt 2.7562 0.0000 20.7267
20 Pt 2.7562 1.5914 18.4845
21 Pt 2.7562 7.9568 18.4845
22 Pt 4.1343 2.3870 20.7267
23 Pt 4.1343 7.1611 20.7267
24 Pt 1.3781 0.9187 22.9690
25 Pt 4.1343 0.9187 22.9690
26 Pt 2.7562 3.1827 22.9690
27 Pt 0.0000 3.1827 22.9690
28 Pt 1.3781 5.5125 22.9690
29 Pt 4.1343 5.5125 22.9690
30 Pt 2.7562 7.9568 22.9690
31 Pt 0.0000 7.9568 22.9690
32 Pt 0.0000 1.9096 25.2112
33 Pt 2.7562 1.9096 25.2112
34 Pt 1.3781 4.1343 25.2112
35 Pt 4.1343 4.1343 25.2112
36 Pt 0.0000 6.3654 25.2112
37 Pt 2.7562 6.3654 25.2112
38 Pt 1.3781 8.5933 25.2112
39 Pt 4.1343 8.5933 25.2112
40 Pt 0.0000 0.0000 27.4534
41 Pt 2.7562 0.0000 27.4534
42 Pt 1.3781 2.3870 27.4534
43 Pt 4.1343 2.3870 27.4534
44 Pt 0.0000 4.7741 27.4534
45 Pt 2.7562 4.7741 27.4534
46 Pt 1.3781 7.1611 27.4534
47 Pt 4.1343 7.1611 27.4534
48 La 5.5125 0.0000 14.0000
49 La 8.2687 4.7741 14.0000
50 Pt 5.5125 3.1827 14.0000
51 Pt 5.5125 4.7741 16.2422
52 Pt 5.5125 6.3654 14.0000
53 Pt 6.8906 2.3870 16.2422
54 Pt 6.8906 7.1611 16.2422
55 Pt 8.2687 0.0000 16.2422
56 Pt 8.2687 1.5914 14.0000
57 Pt 8.2687 7.9568 14.0000
58 Pt 9.6468 2.3870 16.2422
59 Pt 9.6468 7.1611 16.2422
60 La 5.5125 0.0000 18.4845
61 La 8.2687 4.7741 18.4845
62 Pt 5.5125 3.1827 18.4845
63 Pt 5.5125 4.7741 20.7267
64 Pt 5.5125 6.3654 18.4845
65 Pt 6.8906 2.3870 20.7267
66 Pt 6.8906 7.1611 20.7267
67 Pt 8.2687 0.0000 20.7267
68 Pt 8.2687 1.5914 18.4845
69 Pt 8.2687 7.9568 18.4845
70 Pt 9.6468 2.3870 20.7267
71 Pt 9.6468 7.1611 20.7267
72 Pt 6.8906 0.9187 22.9690
73 Pt 9.6468 0.9187 22.9690
74 Pt 8.2687 3.1827 22.9690
75 Pt 5.5125 3.1827 22.9690
76 Pt 6.8906 5.5125 22.9690
77 Pt 9.6468 5.5125 22.9690
78 Pt 8.2687 7.9568 22.9690
79 Pt 5.5125 7.9568 22.9690
80 Pt 5.5125 1.9096 25.2112
81 Pt 8.2687 1.9096 25.2112
82 Pt 6.8906 4.1343 25.2112
83 Pt 9.6468 4.1343 25.2112
84 Pt 5.5125 6.3654 25.2112
85 Pt 8.2687 6.3654 25.2112
86 Pt 6.8906 8.5933 25.2112
87 Pt 9.6468 8.5933 25.2112
88 Pt 5.5125 0.0000 27.4534
89 Pt 8.2687 0.0000 27.4534
90 Pt 6.8906 2.3870 27.4534
91 Pt 9.6468 2.3870 27.4534
92 Pt 5.5125 4.7741 27.4534
93 Pt 8.2687 4.7741 27.4534
94 Pt 6.8906 7.1611 27.4534
95 Pt 9.6468 7.1611 27.4534
96 La 11.0249 0.0000 14.0000
97 La 13.7812 4.7741 14.0000
98 Pt 11.0249 3.1827 14.0000
99 Pt 11.0249 4.7741 16.2422
100 Pt 11.0249 6.3654 14.0000
101 Pt 12.4030 2.3870 16.2422
102 Pt 12.4030 7.1611 16.2422
103 Pt 13.7812 0.0000 16.2422
104 Pt 13.7812 1.5914 14.0000
105 Pt 13.7812 7.9568 14.0000
106 Pt 15.1593 2.3870 16.2422
107 Pt 15.1593 7.1611 16.2422
108 La 11.0249 0.0000 18.4845
109 La 13.7812 4.7741 18.4845
110 Pt 11.0249 3.1827 18.4845
111 Pt 11.0249 4.7741 20.7267
112 Pt 11.0249 6.3654 18.4845
113 Pt 12.4030 2.3870 20.7267
114 Pt 12.4030 7.1611 20.7267
115 Pt 13.7812 0.0000 20.7267
116 Pt 13.7812 1.5914 18.4845
117 Pt 13.7812 7.9568 18.4845
118 Pt 15.1593 2.3870 20.7267
119 Pt 15.1593 7.1611 20.7267
120 Pt 12.4030 0.9187 22.9690
121 Pt 15.1593 0.9187 22.9690
122 Pt 13.7812 3.1827 22.9690
123 Pt 11.0249 3.1827 22.9690
124 Pt 12.4030 5.5125 22.9690
125 Pt 15.1593 5.5125 22.9690
126 Pt 13.7812 7.9568 22.9690
127 Pt 11.0249 7.9568 22.9690
128 Pt 11.0249 1.9096 25.2112
129 Pt 13.7812 1.9096 25.2112
130 Pt 12.4030 4.1343 25.2112
131 Pt 15.1593 4.1343 25.2112
132 Pt 11.0249 6.3654 25.2112
133 Pt 13.7812 6.3654 25.2112
134 Pt 12.4030 8.5933 25.2112
135 Pt 15.1593 8.5933 25.2112
136 Pt 11.0249 0.0000 27.4534
137 Pt 13.7812 0.0000 27.4534
138 Pt 12.4030 2.3870 27.4534
139 Pt 15.1593 2.3870 27.4534
140 Pt 11.0249 4.7741 27.4534
141 Pt 13.7812 4.7741 27.4534
142 Pt 12.4030 7.1611 27.4534
143 Pt 15.1593 7.1611 27.4534
144 O 2.7562 0.0000 29.6534
145 H 2.0563 0.7000 29.6534
146 H 5.7325 0.9520 29.9534
147 H 4.5360 -0.0063 29.9534
148 O 5.5124 0.0004 29.9534
149 O 11.0249 0.0000 29.6534
150 H 10.3250 0.7000 29.6534
151 H 14.0012 0.9520 29.9534
152 H 12.8046 -0.0063 29.9534
153 O 13.7811 0.0004 29.9534
154 H 1.5981 3.3390 29.9534
155 H 0.4016 2.3808 29.9534
156 O 1.3780 2.3875 29.9534
157 O 6.8906 2.3870 29.6534
158 H 6.1906 3.0870 29.6534
159 H 9.8668 3.3390 29.9534
160 H 8.6703 2.3808 29.9534
161 O 9.6467 2.3875 29.9534
162 O 15.1593 2.3870 29.6534
163 H 14.4593 3.0870 29.6534
164 O 2.7562 4.7741 29.6534
165 H 2.0563 5.4740 29.6534
166 H 5.7325 5.7261 29.9534
167 H 4.5360 4.7678 29.9534
168 O 5.5124 4.7745 29.9534
169 O 11.0249 4.7741 29.6534
170 H 10.3250 5.4740 29.6534
171 H 14.0012 5.7261 29.9534
172 H 12.8046 4.7678 29.9534
173 O 13.7811 4.7745 29.9534
174 H 1.5981 8.1131 29.9534
175 H 0.4016 7.1548 29.9534
176 O 1.3780 7.1615 29.9534
177 O 6.8906 7.1611 29.6534
178 H 6.1906 7.8611 29.6534
179 H 9.8668 8.1131 29.9534
180 H 8.6703 7.1548 29.9534
181 O 9.6467 7.1615 29.9534
182 O 15.1593 7.1611 29.6534
183 H 14.4593 7.8611 29.6534
.----------------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
* | H H |
| H| OH H H O H H |
| | H O H O |
| | HO H O HO H O |
| H OH H H O H H |
| | Pt Ht O Pt Pt Ht O Pt |
| Pt HO PPt O PPt PPt HO PPt O PPt Pt |
| | |
| PPt PPt PPt PPt PPt PPt |
Pt PPt PPt Pt Pt PPt Pt |
| Pt Pt Pt Pt Pt Pt |
|Pt |PPt PPt PPt PtPt PPt Pt |
| | |
| Pt | PPt PPt Pt PPt PPt Pt |
| PPt| Pt PPt Pt PPt Pt |
| | Pt Pt Pt |
| PPt Pt PPt Pt PPt Pt |
| |Pt La Pt La Pt La |
| Pt | Pt PPt Pt PPt Pt Pt |
| | Pt Pt Pt |
La Pt | La Pt La Pt |
| Pt Pt Pt Pt Pt Pt |
| Pt| Pt Pt |
| |Pt La Pt La Pt La |
| Pt | Pt Pt |
| | Pt Pt Pt |
La | La La |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| .----------------------------------------.
| / /
| / /
| / /
| / /
|/ /
*----------------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 16.537381 0.000000 0.000000 92 0.1798
2. axis: yes 0.000000 9.548133 0.000000 52 0.1836
3. axis: no 0.000000 0.000000 34.726716 192 0.1809
La-setup:
name : Lanthanum
id : e8c7dd88c6684b3bd0b5a6a1f2f7c1cd
Z : 57
valence: 11
core : 46
charge : 0.0
file : /home/camp/s072139/setups/La.RPBE.gz
cutoffs: 1.01(comp), 2.14(filt), 2.20(core), lmax=2
valence states:
energy radius
5s(2) -38.884 1.217
6s(2) -3.627 1.217
5p(6) -22.423 1.058
5d(1) -3.063 1.005
*p 4.788 1.058
*d 24.148 1.005
LCAO basis set for La:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/La.dzp.basis.gz
Number of radial functions: 9
Number of spherical harmonics: 27
l=0, rc=11.3594 Bohr: 6s-sz confined orbital
l=2, rc=9.2812 Bohr: 5d-sz confined orbital
l=1, rc=5.5000 Bohr: 5p-sz confined orbital
l=0, rc=4.6250 Bohr: 5s-sz confined orbital
l=0, rc=7.1094 Bohr: 6s-dz split-valence wave
l=2, rc=5.4219 Bohr: 5d-dz split-valence wave
l=1, rc=3.1094 Bohr: 5p-dz split-valence wave
l=0, rc=2.5625 Bohr: 5s-dz split-valence wave
l=3, rc=11.3594 Bohr: f-type Gaussian polarization
H-setup:
name : Hydrogen
id : ea3f9156a1dc40d47a60fdce8f8bd75d
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/camp/s072139/setups/H.RPBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.572 0.476
*s 20.639 0.476
*p 0.000 0.476
LCAO basis set for H:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/H.dzp.basis.gz
Number of radial functions: 3
Number of spherical harmonics: 5
l=0, rc=6.4219 Bohr: 1s-sz confined orbital
l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
l=1, rc=6.4219 Bohr: p-type Gaussian polarization
O-setup:
name : Oxygen
id : bf5065e8ba67698021b6cc4570d76377
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/camp/s072139/setups/O.RPBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -24.041 0.741
2p(4) -8.984 0.741
*s 3.170 0.741
*p 18.228 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Using the RPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Mode: LCAO
Eigensolver: lcao (direct)
Poisson Solver: Gauss-Seidel
(3 nearest neighbors central finite-difference stencil)
Interpolation: 6th Order
Reference Energy: -68856605.881246
Total number of cores used: 16
Parallelization over k-points: 8
Domain Decomposition: 1 x 1 x 2
Diagonalizer layout: Serial LAPACK
Symmetries present: 1
8 k-points in the Irreducible Part of the Brillouin Zone (total: 16)
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 1e-09
Number of Bands in Calculation: 943
Bands to Converge: Occupied States Only
Number of Valence Electrons: 1572
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 14:10:20 -307264.90200 2 819
iter: 2 14:29:17 +0.1 -45790.66780 4 788
iter: 3 14:48:19 -0.0 -81204.18764 114 784
iter: 4 15:07:06 -0.1 -19319.47940 35 769
iter: 5 15:23:12 -0.1 -21198.95078 5 604
iter: 6 15:39:50 -0.1 -13057.96034 80 641
iter: 7 15:56:29 -0.2 -32025.80815 4 632
iter: 8 16:12:09 -0.2 -28239.15313 58 565
iter: 9 16:28:46 -0.2 -6368.91719 119 631
iter: 10 16:44:40 -0.4 -7846.66980 50 600
iter: 11 17:02:12 -0.4 -6286.61856 138 677
iter: 12 17:18:32 -0.3 -6414.91654 15 602
iter: 13 17:34:04 -0.4 -2773.48185 4 559
iter: 14 17:49:52 -0.6 -2175.98062 39 585
iter: 15 18:04:23 -0.7 -1853.72699 3 494
iter: 16 18:19:07 -0.8 -1520.76546 7 500
iter: 17 18:33:04 -0.8 -1360.72029 8 454
iter: 18 18:48:30 -0.9 -1245.55295 46 557
iter: 19 19:03:44 -1.0 -1263.90014 9 542
iter: 20 19:17:40 -0.9 -1091.73662 6 454
iter: 21 19:33:13 -1.0 -2305.15159 4 562
iter: 22 19:46:55 -0.6 -1886.71379 6 441
iter: 23 19:59:46 -0.7 -1585.16580 14 380
iter: 24 20:14:35 -0.8 -1169.19391 12 512
iter: 25 20:29:54 -1.1 -1015.96432 25 550
iter: 26 20:43:03 -1.2 -1074.51332 11 404
iter: 27 20:56:30 -1.1 -948.93263 4 423
iter: 28 21:10:10 -1.3 -944.96017 4 425
iter: 29 21:22:47 -1.3 -939.64494 6 370
iter: 30 21:37:28 -1.4 -982.33203 12 503
iter: 31 21:52:14 -1.3 -957.23870 9 507
iter: 32 22:04:44 -1.3 -915.01894 10 350
iter: 33 22:18:00 -1.6 -943.07107 7 410
iter: 34 22:31:46 -1.4 -931.49962 5 433
iter: 35 22:43:56 -1.5 -926.73172 5 327
iter: 36 22:56:32 -1.5 -912.30596 5 366
iter: 37 23:09:19 -1.7 -909.86230 4 380
iter: 38 23:20:52 -1.9 -913.88679 4 286
iter: 39 23:34:45 -1.7 -926.16837 4 436
iter: 40 23:48:35 -1.6 -910.18994 5 444
iter: 41 00:01:07 -1.9 -907.08751 3 366
iter: 42 00:13:11 -2.1 -907.46644 4 319
iter: 43 00:25:38 -2.1 -907.36997 4 354
iter: 44 00:36:48 -2.1 -906.90605 3 272
iter: 45 00:48:10 -2.2 -906.51504 3 279
iter: 46 00:56:18 -2.4 -906.55131 3 66
iter: 47 01:06:58 -2.5 -906.64743 3 236
iter: 48 01:18:38 -2.4 -906.99035 3 300
iter: 49 01:30:22 -2.3 -906.44996 3 307
iter: 50 01:41:09 -2.6 -906.53063 3 245
iter: 51 01:50:41 -2.6 -906.44633 3 158
iter: 52 02:00:45 -2.7 -906.48383 3 193
iter: 53 02:11:25 -2.6 -906.45441 3 231
iter: 54 02:19:43 -2.6 -906.50721 3 74
iter: 55 02:31:40 -2.6 -907.70121 3 319
iter: 56 02:44:03 -2.2 -906.52809 3 340
iter: 57 02:54:21 -2.6 -906.53845 3 208
iter: 58 03:04:36 -2.5 -906.43170 3 206
iter: 59 03:15:01 -2.7 -906.41797 3 219
iter: 60 03:23:21 -2.7 -906.43689 3 80
iter: 61 03:31:26 -2.7 -906.42761 2 64
iter: 62 03:43:51 -2.7 -908.24502 3 355
iter: 63 03:56:12 -2.1 -906.38805 3 351
iter: 64 04:05:08 -2.8 -906.37873 3 120
iter: 65 04:14:54 -2.8 -906.37676 3 173
iter: 66 04:23:51 -2.8 -906.36581 3 122
iter: 67 04:31:45 -2.9 -906.35945 2 51
iter: 68 04:39:53 -2.9 -906.36245 2 67
iter: 69 04:50:52 -3.0 -906.38029 3 256
iter: 70 05:00:58 -2.9 -906.39052 3 196
iter: 71 05:11:11 -2.9 -906.35607 2 210
iter: 72 05:20:47 -3.1 -906.34122 3 162
iter: 73 05:28:57 -3.6 -906.34305 2 69
iter: 74 05:36:23 -3.4 -906.33912 2 19
iter: 75 05:44:09 -3.7 -906.34229 2 41
iter: 76 05:52:33 -3.5 -906.34065 2 80
iter: 77 06:02:45 -3.7 -906.35947 2 202
iter: 78 06:12:50 -3.0 -906.33767 2 195
iter: 79 06:20:17 -3.8 -906.33772 2 19
iter: 80 06:27:43 -3.9 -906.33860 2 19
iter: 81 06:35:27 -3.8 -906.33742 2 38
iter: 82 06:42:56 -4.0 -906.33740 2 20
iter: 83 06:50:59 -4.0 -906.33828 2 59
iter: 84 06:59:13 -3.8 -906.33681 2 73
iter: 85 07:06:57 -3.9 -906.33716 2 39
iter: 86 07:14:21 -4.1 -906.33569 2 18
iter: 87 07:22:02 -4.0 -906.33632 2 33
iter: 88 07:29:26 -4.1 -906.33710 2 15
iter: 89 07:37:04 -4.1 -906.33635 2 31
iter: 90 07:44:48 -4.1 -906.33680 2 38
iter: 91 07:52:26 -4.2 -906.33580 2 32
iter: 92 07:59:45 -4.3 -906.33655 2 11
iter: 93 08:07:07 -4.3 -906.33673 2 13
iter: 94 08:14:29 -4.3 -906.33571 2 14
iter: 95 08:22:10 -4.2 -906.33654 2 34
iter: 96 08:29:44 -4.3 -906.33595 2 28
iter: 97 08:37:15 -4.4 -906.33705 2 24
iter: 98 08:44:33 -4.4 -906.33617 2 9
iter: 99 08:51:53 -4.5 -906.33595 2 9
iter: 100 08:59:10 -4.5 -906.33624 2 8
iter: 101 09:06:42 -4.5 -906.33604 2 24
iter: 102 09:14:09 -4.4 -906.33636 2 18
iter: 103 09:21:33 -4.6 -906.33536 2 14
iter: 104 09:28:53 -4.6 -906.33631 2 10
iter: 105 09:36:12 -4.6 -906.33651 2 10
iter: 106 09:43:28 -4.6 -906.33583 2 8
iter: 107 09:51:01 -4.7 -906.33636 2 25
iter: 108 09:58:31 -4.4 -906.33588 2 22
iter: 109 10:05:46 -4.8 -906.33584 2 6
iter: 110 10:13:04 -4.8 -906.33560 2 9
iter: 111 10:20:20 -4.7 -906.33580 2 7
iter: 112 10:27:35 -5.0 -906.33624 2 6
iter: 113 10:34:59 -5.1 -906.33624 2 17
------------------------------------
Converged After 113 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -68856605.88125)
-------------------------
Kinetic: -499.24807
Potential: +240.67282
External: +0.00000
XC: -665.71969
Entropy (-ST): -5.97629
Local: +20.94684
-------------------------
Free Energy: -909.32439
Zero Kelvin: -906.33624
Fermi Level: -4.96092
Total Charge: 0.000000 electrons
Dipole Moment: [-84.35204892 -82.02599456 -3.52538139]
Forces in eV/Ang:
0 La -0.00006 0.00233 0.70452
1 La -0.02934 -0.00210 0.73368
2 Pt -0.00543 0.00731 -0.58724
3 Pt 0.00664 0.01482 0.26091
4 Pt -0.00458 -0.01250 -0.57964
5 Pt 0.01798 0.00760 0.25825
6 Pt 0.00257 -0.01750 0.25257
7 Pt 0.00877 0.01560 0.25030
8 Pt -0.00567 -0.00844 -0.58751
9 Pt -0.00791 0.00488 -0.58544
10 Pt -0.01583 0.00479 0.26282
11 Pt 0.00470 -0.01201 0.25502
12 La -0.00050 0.00214 0.32760
13 La -0.02682 0.00801 0.28878
14 Pt -0.01404 0.00134 -0.18896
15 Pt -0.00630 -0.27333 -0.86883
16 Pt -0.02892 0.03146 0.04948
17 Pt -0.29981 0.26369 -1.24476
18 Pt 0.21674 0.10866 -0.59719
19 Pt 0.00477 -0.27252 -0.56406
20 Pt -0.00690 -0.03705 0.06333
21 Pt -0.00931 -0.00330 -0.18746
22 Pt 0.29035 0.27307 -1.17309
23 Pt -0.21719 0.12247 -0.52203
24 Pt -0.36680 -2.55191 0.51195
25 Pt 0.37578 -2.56867 0.50257
26 Pt -0.03129 1.85040 -1.66066
27 Pt -0.03331 1.13838 -1.44749
28 Pt 0.59755 0.92613 -1.52794
29 Pt -0.56741 0.88295 -1.49288
30 Pt -0.04920 0.56901 -0.96138
31 Pt -0.05478 0.90822 -1.07175
32 Pt 0.02005 -4.04917 0.24412
33 Pt -0.05778 -4.10815 0.70205
34 Pt 0.03091 -0.12547 0.09592
35 Pt 0.00169 -0.19487 0.11253
36 Pt 0.03902 -0.28259 -0.00478
37 Pt 0.00258 -0.25431 -0.48997
38 Pt 0.11388 3.63204 -0.42568
39 Pt 0.00663 3.66694 -0.39247
40 Pt -0.02964 0.31552 -0.09485
41 Pt 0.09772 0.08892 1.19102
42 Pt 0.08561 -0.13624 1.89696
43 Pt 0.00545 -0.09950 1.37978
44 Pt -0.01369 -0.01095 1.48860
45 Pt 0.07316 -0.09253 2.83865
46 Pt 0.02051 -0.04136 2.00526
47 Pt -0.03543 -0.11382 1.52117
48 La 0.02718 0.00020 0.73392
49 La -0.00028 -0.00287 0.70606
50 Pt 0.01168 -0.00454 -0.58825
51 Pt -0.01544 0.01649 0.25436
52 Pt 0.01143 0.00257 -0.58140
53 Pt 0.00919 -0.01052 0.24748
54 Pt -0.01486 -0.00139 0.24204
55 Pt 0.00665 0.01410 0.26524
56 Pt -0.00485 -0.00567 -0.58454
57 Pt -0.00455 0.01111 -0.58141
58 Pt -0.00329 -0.01479 0.25932
59 Pt 0.01665 0.00164 0.25185
60 La 0.02360 0.00011 0.31771
61 La 0.00075 0.01166 0.29511
62 Pt 0.01428 -0.01996 -0.18716
63 Pt 0.00483 -0.25761 -0.93472
64 Pt 0.04298 0.02295 0.05363
65 Pt -0.25630 0.27869 -1.30433
66 Pt 0.21576 0.08968 -0.62957
67 Pt 0.00385 -0.26676 -0.44841
68 Pt -0.02669 0.01162 0.06570
69 Pt -0.01560 -0.02666 -0.18934
70 Pt 0.26605 0.27842 -1.24907
71 Pt -0.22351 0.08755 -0.59122
72 Pt -0.40375 -2.46240 0.54858
73 Pt 0.42928 -2.52740 0.50589
74 Pt -0.04133 1.71072 -1.65064
75 Pt 0.07592 1.17781 -1.48921
76 Pt 0.51659 0.98403 -1.49740
77 Pt -0.47547 0.92298 -1.51076
78 Pt -0.05222 0.43538 -0.95973
79 Pt 0.09225 0.92378 -1.08805
80 Pt 0.01879 -4.12066 0.27346
81 Pt 0.02901 -3.92856 0.73477
82 Pt -0.01643 -0.14689 -0.01934
83 Pt 0.00864 -0.14315 0.05417
84 Pt 0.00610 -0.24356 0.04106
85 Pt 0.04051 -0.31083 -0.52824
86 Pt -0.12587 3.63591 -0.46435
87 Pt 0.17559 3.64036 -0.41165
88 Pt 0.05695 0.16436 0.33643
89 Pt -0.03642 0.30747 -0.12826
90 Pt 0.20473 -0.28741 2.72237
91 Pt -0.08215 -0.16150 1.88210
92 Pt 0.04702 0.05581 1.96807
93 Pt -0.00652 0.00640 1.55200
94 Pt 0.01225 -0.13055 2.86414
95 Pt 0.08348 -0.02700 2.00349
96 La -0.02733 0.00077 0.73320
97 La 0.02942 -0.00215 0.73469
98 Pt -0.00709 0.00134 -0.58933
99 Pt 0.00798 0.01601 0.24470
100 Pt -0.00540 -0.00289 -0.58000
101 Pt 0.00712 -0.00701 0.26286
102 Pt -0.01333 -0.00292 0.25399
103 Pt -0.01601 0.01440 0.26166
104 Pt 0.01126 0.00396 -0.58695
105 Pt 0.01117 -0.00205 -0.58425
106 Pt -0.01503 0.00030 0.24716
107 Pt 0.00408 -0.01279 0.24067
108 La -0.02426 0.00241 0.31935
109 La 0.02445 0.01114 0.28871
110 Pt 0.00047 0.00675 -0.18843
111 Pt 0.00408 -0.25277 -0.98407
112 Pt -0.01068 -0.00897 0.05901
113 Pt -0.28720 0.27125 -1.17544
114 Pt 0.22130 0.09964 -0.51953
115 Pt -0.00581 -0.26515 -0.51518
116 Pt 0.03549 0.01261 0.06262
117 Pt 0.02686 -0.03273 -0.18809
118 Pt 0.28475 0.26416 -1.29855
119 Pt -0.20856 0.09120 -0.63408
120 Pt -0.42048 -2.56028 0.49937
121 Pt 0.38691 -2.47527 0.54530
122 Pt 0.07863 1.73839 -1.65375
123 Pt -0.04431 1.22563 -1.47327
124 Pt 0.48660 0.89054 -1.48908
125 Pt -0.55147 0.99515 -1.50542
126 Pt 0.10314 0.49119 -0.98476
127 Pt -0.03099 1.01461 -1.05987
128 Pt -0.02440 -4.16641 0.26568
129 Pt 0.03608 -4.03447 0.69601
130 Pt 0.07506 -0.18298 0.10608
131 Pt -0.06919 -0.11710 0.01177
132 Pt -0.02705 -0.26418 0.01657
133 Pt -0.01420 -0.26956 -0.46161
134 Pt -0.07359 3.66471 -0.40505
135 Pt -0.05951 3.62147 -0.48941
136 Pt 0.09300 0.02450 1.21073
137 Pt 0.06251 0.20514 0.33244
138 Pt 0.05233 -0.09746 1.37117
139 Pt -0.02472 -0.26051 2.72485
140 Pt 0.08072 0.00227 2.83547
141 Pt 0.04032 0.00476 1.99240
142 Pt -0.02431 -0.12416 1.52578
143 Pt 0.12850 -0.15183 2.87233
144 O -0.07813 -0.65541 -1.17101
145 H 0.14990 0.59813 0.60743
146 H 1.01855 1.43970 0.11508
147 H -1.75149 0.01992 0.18212
148 O 0.52842 -1.18777 -0.36478
149 O -0.07104 -0.62929 -1.22247
150 H 0.14138 0.60543 0.61470
151 H 1.02404 1.44619 0.11086
152 H -1.74118 0.02040 0.18385
153 O 0.52212 -1.19270 -0.37291
154 H 1.01923 1.45499 0.10968
155 H -1.77416 0.01893 0.19416
156 O 0.52547 -1.21504 -0.45942
157 O -0.10664 -0.67629 -1.23757
158 H 0.16455 0.60808 0.62347
159 H 1.02433 1.46279 0.11109
160 H -1.76715 0.01843 0.18325
161 O 0.53412 -1.22101 -0.45011
162 O -0.04035 -0.69033 -1.21307
163 H 0.16356 0.61262 0.60473
164 O -0.06790 -0.70749 -1.24247
165 H 0.14927 0.60557 0.60402
166 H 1.02904 1.45908 0.10063
167 H -1.75435 0.01991 0.18691
168 O 0.51880 -1.23917 -0.41662
169 O -0.07552 -0.73917 -1.21948
170 H 0.15348 0.60111 0.59587
171 H 1.02304 1.44852 0.10395
172 H -1.75074 0.01944 0.18493
173 O 0.51940 -1.23119 -0.39779
174 H 1.02515 1.45505 0.09291
175 H -1.76191 0.02196 0.18263
176 O 0.52667 -1.26657 -0.42523
177 O -0.04246 -0.74805 -1.21720
178 H 0.14096 0.60166 0.58568
179 H 1.01862 1.44274 0.09317
180 H -1.76683 0.02253 0.18877
181 O 0.53176 -1.25807 -0.42587
182 O -0.08419 -0.73811 -1.23914
183 H 0.14281 0.59937 0.59765
Positions:
0 La 0.0000 0.0000 14.0000
1 La 2.7562 4.7741 14.0000
2 Pt 0.0000 3.1827 14.0000
3 Pt 0.0000 4.7741 16.2422
4 Pt 0.0000 6.3654 14.0000
5 Pt 1.3781 2.3870 16.2422
6 Pt 1.3781 7.1611 16.2422
7 Pt 2.7562 0.0000 16.2422
8 Pt 2.7562 1.5914 14.0000
9 Pt 2.7562 7.9568 14.0000
10 Pt 4.1343 2.3870 16.2422
11 Pt 4.1343 7.1611 16.2422
12 La -0.0000 0.0001 18.5023
13 La 2.7548 4.7745 18.5002
14 Pt -0.0008 3.1828 18.4742
15 Pt -0.0003 4.7592 20.6793
16 Pt -0.0016 6.3671 18.4872
17 Pt 1.3618 2.4014 20.6588
18 Pt 1.3899 7.1670 20.6941
19 Pt 2.7565 -0.0149 20.6960
20 Pt 2.7559 1.5893 18.4879
21 Pt 2.7557 7.9566 18.4743
22 Pt 4.1502 2.4019 20.6627
23 Pt 4.1225 7.1678 20.6982
24 Pt 1.3581 0.7796 22.9969
25 Pt 4.1548 0.7786 22.9964
26 Pt 2.7545 3.2836 22.8784
27 Pt -0.0018 3.2448 22.8900
28 Pt 1.4107 5.5630 22.8856
29 Pt 4.1034 5.5606 22.8875
30 Pt 2.7535 7.9878 22.9165
31 Pt -0.0030 8.0063 22.9105
32 Pt 0.0011 1.6888 25.2245
33 Pt 2.7531 1.6856 25.2495
34 Pt 1.3798 4.1275 25.2164
35 Pt 4.1344 4.1237 25.2173
36 Pt 0.0021 6.3500 25.2109
37 Pt 2.7564 6.3516 25.1845
38 Pt 1.3843 8.7914 25.1880
39 Pt 4.1347 8.7933 25.1898
40 Pt -0.0016 0.0172 27.4483
41 Pt 2.7616 0.0048 27.5184
42 Pt 1.3828 2.3796 27.5569
43 Pt 4.1346 2.3816 27.5287
44 Pt -0.0007 4.7735 27.5346
45 Pt 2.7602 4.7690 27.6083
46 Pt 1.3792 7.1588 27.5628
47 Pt 4.1324 7.1549 27.5364
48 La 5.5125 0.0000 14.0000
49 La 8.2687 4.7741 14.0000
50 Pt 5.5125 3.1827 14.0000
51 Pt 5.5125 4.7741 16.2422
52 Pt 5.5125 6.3654 14.0000
53 Pt 6.8906 2.3870 16.2422
54 Pt 6.8906 7.1611 16.2422
55 Pt 8.2687 0.0000 16.2422
56 Pt 8.2687 1.5914 14.0000
57 Pt 8.2687 7.9568 14.0000
58 Pt 9.6468 2.3870 16.2422
59 Pt 9.6468 7.1611 16.2422
60 La 5.5137 0.0000 18.5018
61 La 8.2687 4.7747 18.5006
62 Pt 5.5132 3.1816 18.4743
63 Pt 5.5127 4.7600 20.6757
64 Pt 5.5148 6.3667 18.4874
65 Pt 6.8766 2.4022 20.6556
66 Pt 6.9023 7.1660 20.6924
67 Pt 8.2689 -0.0145 20.7023
68 Pt 8.2672 1.5920 18.4881
69 Pt 8.2678 7.9553 18.4742
70 Pt 9.6613 2.4022 20.6586
71 Pt 9.6346 7.1659 20.6945
72 Pt 6.8686 0.7844 22.9989
73 Pt 9.6702 0.7809 22.9965
74 Pt 8.2664 3.2760 22.8789
75 Pt 5.5166 3.2470 22.8877
76 Pt 6.9188 5.5661 22.8873
77 Pt 9.6209 5.5628 22.8866
78 Pt 8.2658 7.9805 22.9166
79 Pt 5.5175 8.0072 22.9096
80 Pt 5.5135 1.6849 25.2261
81 Pt 8.2703 1.6954 25.2513
82 Pt 6.8897 4.1263 25.2101
83 Pt 9.6473 4.1265 25.2141
84 Pt 5.5128 6.3521 25.2134
85 Pt 8.2709 6.3485 25.1824
86 Pt 6.8837 8.7916 25.1859
87 Pt 9.6564 8.7919 25.1887
88 Pt 5.5156 0.0090 27.4718
89 Pt 8.2667 0.0168 27.4464
90 Pt 6.9017 2.3714 27.6019
91 Pt 9.6423 2.3782 27.5561
92 Pt 5.5150 4.7771 27.5608
93 Pt 8.2683 4.7744 27.5381
94 Pt 6.8912 7.1540 27.6096
95 Pt 9.6514 7.1596 27.5627
96 La 11.0249 0.0000 14.0000
97 La 13.7812 4.7741 14.0000
98 Pt 11.0249 3.1827 14.0000
99 Pt 11.0249 4.7741 16.2422
100 Pt 11.0249 6.3654 14.0000
101 Pt 12.4030 2.3870 16.2422
102 Pt 12.4030 7.1611 16.2422
103 Pt 13.7812 0.0000 16.2422
104 Pt 13.7812 1.5914 14.0000
105 Pt 13.7812 7.9568 14.0000
106 Pt 15.1593 2.3870 16.2422
107 Pt 15.1593 7.1611 16.2422
108 La 11.0236 0.0001 18.5019
109 La 13.7825 4.7747 18.5002
110 Pt 11.0249 3.1831 18.4742
111 Pt 11.0251 4.7603 20.6730
112 Pt 11.0243 6.3649 18.4877
113 Pt 12.3874 2.4018 20.6626
114 Pt 12.4151 7.1665 20.6984
115 Pt 13.7808 -0.0145 20.6986
116 Pt 13.7831 1.5920 18.4879
117 Pt 13.7826 7.9550 18.4742
118 Pt 15.1748 2.4014 20.6559
119 Pt 15.1479 7.1661 20.6921
120 Pt 12.3801 0.7791 22.9962
121 Pt 15.1804 0.7837 22.9987
122 Pt 13.7854 3.2775 22.8788
123 Pt 11.0225 3.2496 22.8886
124 Pt 12.4296 5.5610 22.8877
125 Pt 15.1292 5.5667 22.8868
126 Pt 13.7868 7.9836 22.9152
127 Pt 11.0232 8.0121 22.9111
128 Pt 11.0236 1.6824 25.2257
129 Pt 13.7831 1.6896 25.2492
130 Pt 12.4071 4.1244 25.2170
131 Pt 15.1555 4.1280 25.2118
132 Pt 11.0234 6.3510 25.2121
133 Pt 13.7804 6.3507 25.1860
134 Pt 12.3990 8.7932 25.1891
135 Pt 15.1560 8.7908 25.1845
136 Pt 11.0300 0.0013 27.5195
137 Pt 13.7846 0.0112 27.4716
138 Pt 12.4059 2.3817 27.5282
139 Pt 15.1579 2.3728 27.6020
140 Pt 11.0293 4.7742 27.6081
141 Pt 13.7834 4.7743 27.5621
142 Pt 12.4017 7.1543 27.5367
143 Pt 15.1663 7.1528 27.6101
144 O 2.7520 -0.0357 29.5896
145 H 2.0644 0.7326 29.6866
146 H 5.7880 1.0305 29.9597
147 H 4.4404 -0.0052 29.9634
148 O 5.5412 -0.0644 29.9335
149 O 11.0210 -0.0343 29.5868
150 H 10.3327 0.7330 29.6870
151 H 14.0570 1.0309 29.9595
152 H 12.7097 -0.0052 29.9635
153 O 13.8096 -0.0646 29.9331
154 H 1.6537 3.4184 29.9594
155 H 0.3048 2.3818 29.9640
156 O 1.4067 2.3212 29.9284
157 O 6.8848 2.3501 29.5859
158 H 6.1996 3.1202 29.6874
159 H 9.9227 3.4188 29.9595
160 H 8.5739 2.3818 29.9634
161 O 9.6759 2.3209 29.9289
162 O 15.1571 2.3494 29.5873
163 H 14.4682 3.1204 29.6864
164 O 2.7525 4.7355 29.5857
165 H 2.0644 5.5071 29.6864
166 H 5.7886 5.8056 29.9589
167 H 4.4403 4.7689 29.9636
168 O 5.5407 4.7069 29.9307
169 O 11.0208 4.7338 29.5869
170 H 10.3333 5.5068 29.6859
171 H 14.0569 5.8051 29.9591
172 H 12.7092 4.7689 29.9635
173 O 13.8094 4.7073 29.9317
174 H 1.6540 8.1925 29.9585
175 H 0.3055 7.1560 29.9634
176 O 1.4068 7.0924 29.9302
177 O 6.8883 7.1203 29.5870
178 H 6.1983 7.8939 29.6854
179 H 9.9224 8.1918 29.9585
180 H 8.5739 7.1561 29.9637
181 O 9.6757 7.0929 29.9302
182 O 15.1547 7.1208 29.5858
183 H 14.4671 7.8937 29.6860
.----------------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
* | O H O O H O |
| H| OH H H O H H |
| | H O H O |
| | HO H O HO H O |
| H OH Pt PtH PH O HPt Pt H Pt |
| | H O H O |
| H PPt PPt Pt H PPt PPt PPt |
| Pt Pt Pt Pt Pt Pt |
| Pt| Pt Pt Pt Pt Pt |
| PPt PPt PPt Pt PPt PPt |
| | Pt Pt Pt Pt Pt Pt
|Pt |PPt PPPt PPt PPPt PPt PPt |
| | |
| | PPt PPt PPt PPt PPt PPt |
| Pt| Pt PPt Pt PPt Pt Pt |
| | Pt Pt Pt |
| Pt Pt PPt Pt PPt Pt Pt|
| | La La La |
| | Pt PPt Pt PPt Pt PPt |
| | Pt Pt Pt |
| Pt | La Pt La Pt La |
| Pt Pt Pt Pt Pt Pt |
| Pt| Pt Pt |
| |Pt La Pt La Pt La |
| Pt | Pt Pt |
| | Pt Pt Pt |
La | La La |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| | |
| .----------------------------------------.
| / /
| / /
| / /
| / /
|/ /
*----------------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 16.537381 0.000000 0.000000 92 0.1798
2. axis: yes 0.000000 9.548133 0.000000 52 0.1836
3. axis: no 0.000000 0.000000 34.726716 192 0.1809
La-setup:
name : Lanthanum
id : e8c7dd88c6684b3bd0b5a6a1f2f7c1cd
Z : 57
valence: 11
core : 46
charge : 0.0
file : /home/camp/s072139/setups/La.RPBE.gz
cutoffs: 1.01(comp), 2.14(filt), 2.20(core), lmax=2
valence states:
energy radius
5s(2) -38.884 1.217
6s(2) -3.627 1.217
5p(6) -22.423 1.058
5d(1) -3.063 1.005
*p 4.788 1.058
*d 24.148 1.005
LCAO basis set for La:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/La.dzp.basis.gz
Number of radial functions: 9
Number of spherical harmonics: 27
l=0, rc=11.3594 Bohr: 6s-sz confined orbital
l=2, rc=9.2812 Bohr: 5d-sz confined orbital
l=1, rc=5.5000 Bohr: 5p-sz confined orbital
l=0, rc=4.6250 Bohr: 5s-sz confined orbital
l=0, rc=7.1094 Bohr: 6s-dz split-valence wave
l=2, rc=5.4219 Bohr: 5d-dz split-valence wave
l=1, rc=3.1094 Bohr: 5p-dz split-valence wave
l=0, rc=2.5625 Bohr: 5s-dz split-valence wave
l=3, rc=11.3594 Bohr: f-type Gaussian polarization
H-setup:
name : Hydrogen
id : ea3f9156a1dc40d47a60fdce8f8bd75d
Z : 1
valence: 1
core : 0
charge : 0.0
file : /home/camp/s072139/setups/H.RPBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.572 0.476
*s 20.639 0.476
*p 0.000 0.476
LCAO basis set for H:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/H.dzp.basis.gz
Number of radial functions: 3
Number of spherical harmonics: 5
l=0, rc=6.4219 Bohr: 1s-sz confined orbital
l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
l=1, rc=6.4219 Bohr: p-type Gaussian polarization
O-setup:
name : Oxygen
id : bf5065e8ba67698021b6cc4570d76377
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/camp/s072139/setups/O.RPBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -24.041 0.741
2p(4) -8.984 0.741
*s 3.170 0.741
*p 18.228 0.741
*d 0.000 0.741
LCAO basis set for O:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/O.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 13
l=0, rc=4.4219 Bohr: 2s-sz confined orbital
l=1, rc=5.3438 Bohr: 2p-sz confined orbital
l=0, rc=2.2812 Bohr: 2s-dz split-valence wave
l=1, rc=2.9375 Bohr: 2p-dz split-valence wave
l=2, rc=5.3438 Bohr: d-type Gaussian polarization
Pt-setup:
name : Platinum
id : fea7f8a3d406fea545496296c7c8a5d1
Z : 78
valence: 10
core : 68
charge : 0.0
file : /home/camp/s072139/setups/Pt.RPBE.gz
cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2
valence states:
energy radius
6s(1) -5.516 1.323
6p(0) -0.856 1.429
5d(9) -6.087 1.217
*s 21.695 1.323
*p 26.355 1.429
*d 21.125 1.217
LCAO basis set for Pt:
Name: dzp
Basis set was loaded from file /home/camp/s072139/setups/Pt.dzp.basis.gz
Number of radial functions: 5
Number of spherical harmonics: 15
l=0, rc=8.5938 Bohr: 6s-sz confined orbital
l=2, rc=6.1406 Bohr: 5d-sz confined orbital
l=0, rc=5.0625 Bohr: 6s-dz split-valence wave
l=2, rc=3.6094 Bohr: 5d-dz split-valence wave
l=1, rc=8.5938 Bohr: p-type Gaussian polarization
Using the RPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Mode: LCAO
Eigensolver: lcao (direct)
Poisson Solver: Gauss-Seidel
(3 nearest neighbors central finite-difference stencil)
Interpolation: 6th Order
Reference Energy: -68856605.881246
Total number of cores used: 16
Parallelization over k-points: 8
Domain Decomposition: 1 x 1 x 2
Diagonalizer layout: Serial LAPACK
Symmetries present: 1
8 k-points in the Irreducible Part of the Brillouin Zone (total: 16)
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 100
Convergence Criteria:
Total Energy Change: 0.0005 eV / electron
Integral of Absolute Density Change: 1e-05 electrons
Integral of Absolute Eigenstate Change: 1e-09
Number of Bands in Calculation: 943
Bands to Converge: Occupied States Only
Number of Valence Electrons: 1572
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 11:07:12 -10941.55631 279 704
iter: 2 11:25:47 -0.3 -52715.24469 3 785
iter: 3 11:43:22 -0.1 -10548.00264 3 725
iter: 4 11:59:46 -0.3 -3624.71864 134 636
iter: 5 12:16:15 -0.5 -1743.81126 78 649
iter: 6 12:31:10 -0.9 -1139.32214 6 518
iter: 7 12:45:54 -1.1 -1152.03054 11 534
iter: 8 12:59:58 -1.1 -987.12543 17 513
iter: 9 13:14:10 -1.3 -985.06914 11 476
iter: 10 13:28:29 -1.3 -967.91599 7 476
iter: 11 13:43:00 -1.4 -975.99178 18 522
iter: 12 13:54:05 -1.4 -936.21497 3 265
iter: 13 14:06:30 -1.5 -947.41979 9 353
iter: 14 14:19:28 -1.4 -935.56104 6 419
iter: 15 14:32:51 -1.5 -927.72769 3 414
iter: 16 14:46:45 -1.6 -921.49534 9 450
iter: 17 14:59:39 -1.7 -920.68818 7 418
iter: 18 15:13:32 -1.8 -920.64824 8 451
iter: 19 15:23:23 -1.8 -915.25147 3 204
iter: 20 15:33:34 -2.0 -916.03991 3 256
iter: 21 15:45:56 -1.9 -917.83273 3 377
iter: 22 15:57:49 -1.9 -916.20798 3 349
iter: 23 16:09:38 -2.0 -915.04125 4 366
iter: 24 16:20:13 -2.1 -914.14633 3 258
iter: 25 16:31:00 -2.3 -914.05860 3 275
iter: 26 16:40:17 -2.4 -914.18435 3 200
iter: 27 16:50:44 -2.3 -913.99523 3 252
iter: 28 17:02:42 -2.4 -914.92973 3 351
iter: 29 17:13:40 -2.2 -913.92729 3 313
iter: 30 17:23:39 -2.5 -913.89917 3 220
iter: 31 17:33:59 -2.5 -913.77649 3 245
iter: 32 17:43:44 -2.7 -913.86391 3 231
iter: 33 17:53:45 -2.6 -913.85078 3 221
iter: 34 18:05:04 -2.6 -913.90190 3 309
iter: 35 18:16:02 -2.5 -913.97538 3 312
iter: 36 18:26:34 -2.5 -913.76810 2 257
iter: 37 18:36:28 -2.7 -913.72361 3 216
iter: 38 18:46:04 -2.8 -913.72750 3 220
iter: 39 18:55:54 -2.8 -913.70624 2 210
iter: 40 19:06:14 -2.8 -913.73670 3 244
iter: 41 19:16:30 -2.8 -913.79198 3 268
iter: 42 19:26:01 -2.6 -913.69817 3 188
iter: 43 19:35:30 -2.9 -913.68436 3 189
iter: 44 19:44:38 -3.0 -913.68403 3 190
iter: 45 19:53:41 -2.9 -913.69153 2 158
iter: 46 20:03:48 -3.0 -913.66916 3 229
iter: 47 20:13:33 -3.0 -913.73050 3 232
iter: 48 20:23:18 -2.8 -913.66788 2 203
iter: 49 20:32:07 -3.1 -913.67310 3 143
iter: 50 20:41:03 -3.1 -913.67342 3 179
iter: 51 20:50:09 -3.1 -913.66731 2 160
iter: 52 21:00:09 -3.1 -913.67939 3 221
iter: 53 21:09:42 -3.1 -913.67688 3 219
iter: 54 21:18:57 -3.0 -913.66698 2 169
iter: 55 21:27:23 -3.2 -913.66493 2 119
iter: 56 21:35:29 -3.2 -913.66201 3 123
iter: 57 21:43:12 -3.3 -913.67103 3 70
iter: 58 21:52:49 -3.2 -913.65869 3 197
iter: 59 22:01:56 -3.2 -913.68808 2 189
iter: 60 22:11:02 -3.0 -913.65884 2 162
iter: 61 22:18:49 -3.3 -913.65815 2 76
iter: 62 22:26:48 -3.3 -913.65899 3 113
iter: 63 22:34:32 -3.4 -913.65644 2 71
iter: 64 22:43:52 -3.4 -913.66481 3 177
iter: 65 22:52:52 -3.3 -913.65801 3 182
iter: 66 23:01:50 -3.3 -913.66555 2 152
iter: 67 23:09:51 -3.3 -913.66271 2 91
iter: 68 23:17:10 -3.4 -913.65835 3 70
iter: 69 23:24:38 -3.5 -913.66205 2 53
iter: 70 23:33:29 -3.5 -913.65620 3 149
iter: 71 23:41:45 -3.5 -913.66236 2 132
iter: 72 23:50:04 -3.4 -913.65625 2 110
iter: 73 23:57:23 -3.4 -913.65576 2 45
iter: 74 00:04:32 -3.5 -913.65823 3 60
iter: 75 00:11:56 -3.6 -913.65517 2 50
iter: 76 00:20:31 -3.6 -913.65902 2 127
iter: 77 00:28:39 -3.6 -913.65529 2 126
iter: 78 00:36:29 -3.6 -913.65843 2 78
iter: 79 00:43:34 -3.6 -913.65770 2 30
iter: 80 00:50:30 -3.7 -913.65574 2 44
iter: 81 00:57:46 -3.7 -913.65800 2 41
iter: 82 01:06:10 -3.7 -913.65529 2 115
iter: 83 01:14:17 -3.7 -913.65909 2 124
iter: 84 01:21:53 -3.6 -913.65631 2 63
iter: 85 01:28:49 -3.7 -913.65636 2 22
iter: 86 01:35:40 -3.8 -913.65784 2 41
iter: 87 01:42:48 -3.8 -913.65611 2 32
iter: 88 01:50:21 -3.8 -913.65737 2 62
iter: 89 01:58:17 -3.8 -913.65480 2 112
iter: 90 02:05:49 -3.7 -913.65641 2 58
iter: 91 02:12:41 -3.8 -913.65624 2 17
iter: 92 02:19:34 -3.8 -913.65445 2 44
iter: 93 02:26:39 -3.9 -913.65588 2 28
iter: 94 02:33:47 -3.9 -913.65555 2 34
iter: 95 02:41:20 -4.0 -913.65752 2 88
iter: 96 02:48:39 -3.8 -913.65623 2 44
iter: 97 02:55:27 -4.0 -913.65637 2 13
iter: 98 03:02:18 -4.0 -913.65773 2 41
iter: 99 03:09:19 -3.9 -913.65639 2 25
iter: 100 03:16:11 -3.9 -913.65592 2 18
iter: 101 03:23:49 -4.0 -913.65456 2 94
iter: 102 03:31:21 -3.8 -913.65512 2 57
iter: 103 03:38:09 -4.1 -913.65516 2 13
iter: 104 03:44:52 -4.2 -913.65452 2 33
iter: 105 03:51:44 -4.2 -913.65538 2 14
iter: 106 03:58:31 -4.2 -913.65582 2 12
iter: 107 04:05:52 -4.3 -913.65792 2 74
iter: 108 04:13:17 -3.8 -913.65606 2 50
iter: 109 04:20:05 -4.2 -913.65603 2 13
iter: 110 04:26:53 -4.3 -913.65641 2 37
iter: 111 04:33:51 -4.3 -913.65553 2 21
iter: 112 04:40:42 -4.2 -913.65499 2 15
iter: 113 04:48:17 -4.3 -913.65898 2 90
iter: 114 04:56:05 -3.7 -913.65627 2 73
iter: 115 05:02:55 -4.3 -913.65614 2 15
iter: 116 05:09:26 -4.4 -913.65525 2 21
iter: 117 05:16:19 -4.3 -913.65616 2 15
iter: 118 05:23:22 -4.4 -913.65627 2 29
iter: 119 05:30:35 -4.3 -913.65731 2 66
iter: 120 05:37:54 -3.9 -913.65606 2 43
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