[gpaw-users] Fwd: Possible error
Ask Hjorth Larsen
asklarsen at gmail.com
Wed Aug 20 15:58:01 CEST 2014
Hi Isabela
(I am taking the liberty of forwarding this to gpaw-users.)
Yes, the new Mg setup includes an entire shell of extra valence
electrons. These setups are meant to be accurate but they are
frequently more difficult to converge. The RMM-DIIS eigensolver is
known not to work so well with the extra shells. Use the Davidson as
is default in new versions of GPAW. Or you can switch to the older
setups. The documentation has been updated with info on how to
specify the old ones:
https://wiki.fysik.dtu.dk/gpaw/documentation/manual.html#type-of-setup-to-use
Best regards
Ask
2014-08-20 12:57 GMT+02:00 Isabela Man <isabelac.man at gmail.com>:
> Dear Ask,
> I am writting to you to tell about a small possible error that I
> encountered by passing from one version of gpaw to the other for the
> Mg atom. Probably I should have written to Jens but it is easier for
> me so far.
>
> This happened becasue I have convergence problems for MgO, for Mg
> setups. I attach the two txt files. The major difference I notticed is
> the way the electrons are distributed between the core and valence. I
> have notticed this change by passing from gpaw-setups-0.8.7929 to
> gpaw-setups-0.9.11271 for at least: Na and Mg, where it was considered
> He instead Ne and for Na there are 4 e in core and 7 in valence.
>
> If you consider I will send this problem to gpaw-users.
>
> Another question is related to how to choose the number of processors
> function of grid dimension and k-points. For example if I have
> kpts_1x1x1 and 64x64x104 grid, how I should choose the number of
> processors. But if I increase the number of k-points (ex. 1x2x1 or
> 2x2x1).
>
> Thank you in advance
> Isabela
-------------- next part --------------
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.0.8965
|___|_|
User: isa at n1
Date: Tue Aug 19 05:07:59 2014
Arch: x86_64
Pid: 3931
Dir: /usr/lib64/python2.6/site-packages/gpaw
ase: /usr/lib/python2.6/site-packages/ase (version 3.8.1.3440)
numpy: /usr/lib64/python2.6/site-packages/numpy (version 1.4.1)
units: Angstrom and eV
cores: 24
**NOTE**: please start using occupations=FermiDirac(width).
Memory estimate
---------------
Process memory now: 25.20 MiB
Calculator 270.46 MiB
Density 15.98 MiB
Arrays 3.48 MiB
Localized functions 11.15 MiB
Mixer 1.34 MiB
Hamiltonian 5.64 MiB
Arrays 2.28 MiB
XC 0.00 MiB
Poisson 2.60 MiB
vbar 0.77 MiB
Wavefunctions 248.84 MiB
Arrays psit_nG 81.37 MiB
Eigensolver 82.05 MiB
Projectors 1.24 MiB
Overlap op 84.17 MiB
Positions:
0 Mg 0.0000 0.0000 7.0000
1 O 0.0000 0.0000 9.1550
2 O 0.0000 2.1550 7.0000
3 Mg 0.0000 2.1550 9.1550
4 O 2.1550 0.0000 7.0000
5 Mg 2.1550 0.0000 9.1550
6 Mg 2.1550 2.1550 7.0000
7 O 2.1550 2.1550 9.1550
8 Mg 4.3100 0.0000 7.0000
9 O 4.3100 0.0000 9.1550
10 O 4.3100 2.1550 7.0000
11 Mg 4.3100 2.1550 9.1550
12 O 6.4650 0.0000 7.0000
13 Mg 6.4650 0.0000 9.1550
14 Mg 6.4650 2.1550 7.0000
15 O 6.4650 2.1550 9.1550
16 Mg 8.6200 0.0000 7.0000
17 O 8.6200 0.0000 9.1550
18 O 8.6200 2.1550 7.0000
19 Mg 8.6200 2.1550 9.1550
20 O 10.7750 0.0000 7.0000
21 Mg 10.7750 0.0000 9.1550
22 Mg 10.7750 2.1550 7.0000
23 O 10.7750 2.1550 9.1550
24 Mg 0.0000 4.3100 7.0000
25 O 0.0000 4.3100 9.1550
26 O 0.0000 6.4650 7.0000
27 Mg 0.0000 6.4650 9.1550
28 O 2.1550 4.3100 7.0000
29 Mg 2.1550 4.3100 9.1550
30 Mg 2.1550 6.4650 7.0000
31 O 2.1550 6.4650 9.1550
32 Mg 4.3100 4.3100 7.0000
33 O 4.3100 4.3100 9.1550
34 O 4.3100 6.4650 7.0000
35 Mg 4.3100 6.4650 9.1550
36 O 6.4650 4.3100 7.0000
37 Mg 6.4650 4.3100 9.1550
38 Mg 6.4650 6.4650 7.0000
39 O 6.4650 6.4650 9.1550
40 Mg 8.6200 4.3100 7.0000
41 O 8.6200 4.3100 9.1550
42 O 8.6200 6.4650 7.0000
43 Mg 8.6200 6.4650 9.1550
44 O 10.7750 4.3100 7.0000
45 Mg 10.7750 4.3100 9.1550
46 Mg 10.7750 6.4650 7.0000
47 O 10.7750 6.4650 9.1550
48 Mg 0.0000 8.6200 7.0000
49 O 0.0000 8.6200 9.1550
50 O 0.0000 10.7750 7.0000
51 Mg 0.0000 10.7750 9.1550
52 O 2.1550 8.6200 7.0000
53 Mg 2.1550 8.6200 9.1550
54 Mg 2.1550 10.7750 7.0000
55 O 2.1550 10.7750 9.1550
56 Mg 4.3100 8.6200 7.0000
57 O 4.3100 8.6200 9.1550
58 O 4.3100 10.7750 7.0000
59 Mg 4.3100 10.7750 9.1550
60 O 6.4650 8.6200 7.0000
61 Mg 6.4650 8.6200 9.1550
62 Mg 6.4650 10.7750 7.0000
63 O 6.4650 10.7750 9.1550
64 Mg 8.6200 8.6200 7.0000
65 O 8.6200 8.6200 9.1550
66 O 8.6200 10.7750 7.0000
67 Mg 8.6200 10.7750 9.1550
68 O 10.7750 8.6200 7.0000
69 Mg 10.7750 8.6200 9.1550
70 Mg 10.7750 10.7750 7.0000
71 O 10.7750 10.7750 9.1550
72 Mg 0.0000 -0.0000 11.3092
73 O 0.0000 -0.0000 13.4767
74 O 0.0000 2.1553 11.3009
75 Mg 0.0000 2.1546 13.4233
76 O 2.1553 0.0000 11.3009
77 Mg 2.1546 0.0000 13.4233
78 Mg 2.1551 2.1551 11.3077
79 O 2.1546 2.1546 13.4806
80 Mg 4.3101 0.0000 11.3061
81 O 4.3101 -0.0000 13.4783
82 O 4.3100 2.1550 11.2977
83 Mg 4.3096 2.1554 13.4205
84 O 6.4650 -0.0000 11.2961
85 Mg 6.4650 -0.0000 13.4185
86 Mg 6.4650 2.1549 11.3061
87 O 6.4650 2.1549 13.4783
88 Mg 8.6199 -0.0000 11.3061
89 O 8.6199 0.0000 13.4783
90 O 8.6200 2.1550 11.2977
91 Mg 8.6204 2.1554 13.4205
92 O 10.7747 -0.0000 11.3009
93 Mg 10.7754 -0.0000 13.4233
94 Mg 10.7749 2.1551 11.3077
95 O 10.7754 2.1546 13.4806
96 Mg 0.0000 4.3101 11.3061
97 O -0.0000 4.3101 13.4783
98 O -0.0000 6.4650 11.2961
99 Mg 0.0000 6.4650 13.4185
100 O 2.1550 4.3100 11.2977
101 Mg 2.1554 4.3096 13.4205
102 Mg 2.1549 6.4650 11.3061
103 O 2.1549 6.4650 13.4783
104 Mg 4.3099 4.3099 11.3077
105 O 4.3104 4.3104 13.4806
106 O 4.3097 6.4650 11.3009
107 Mg 4.3104 6.4650 13.4233
108 O 6.4650 4.3097 11.3009
109 Mg 6.4650 4.3104 13.4233
110 Mg 6.4650 6.4650 11.3092
111 O 6.4650 6.4650 13.4767
112 Mg 8.6201 4.3099 11.3077
113 O 8.6196 4.3104 13.4806
114 O 8.6203 6.4650 11.3009
115 Mg 8.6196 6.4650 13.4233
116 O 10.7750 4.3100 11.2977
117 Mg 10.7746 4.3096 13.4205
118 Mg 10.7751 6.4650 11.3061
119 O 10.7751 6.4650 13.4783
120 Mg -0.0000 8.6199 11.3061
121 O 0.0000 8.6199 13.4783
122 O -0.0000 10.7747 11.3009
123 Mg -0.0000 10.7754 13.4233
124 O 2.1550 8.6200 11.2977
125 Mg 2.1554 8.6204 13.4205
126 Mg 2.1551 10.7749 11.3077
127 O 2.1546 10.7754 13.4806
128 Mg 4.3099 8.6201 11.3077
129 O 4.3104 8.6196 13.4806
130 O 4.3100 10.7750 11.2977
131 Mg 4.3096 10.7746 13.4205
132 O 6.4650 8.6203 11.3009
133 Mg 6.4650 8.6196 13.4233
134 Mg 6.4650 10.7751 11.3061
135 O 6.4650 10.7751 13.4783
136 Mg 8.6201 8.6201 11.3077
137 O 8.6196 8.6196 13.4806
138 O 8.6200 10.7750 11.2977
139 Mg 8.6204 10.7746 13.4205
140 O 10.7750 8.6200 11.2977
141 Mg 10.7746 8.6204 13.4205
142 Mg 10.7749 10.7749 11.3077
143 O 10.7754 10.7754 13.4806
.-------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| O O Mg Mg |
| | O Mg O Mg O Mg
| O Mg Mg O Mg O O Mg Mg O |
| | |
| Mg |O Mg MgO O MgMg O O Mg O|
| Mg O O Mg MgO O MgMg O O Mg |
|Mg OgMg Mg O Og Mg MgO Og MgO O |
| O | Mg O Mg O Mg |
| MgMg O Mg O O Mg O |
|O Mg MgO Og MgMg O OgMg Mg O Mg |
| O Og Mg MgO Mg MgO O MgMg O |
|Mg O O|Mg Mg O O Mg MgO O Mg |
| | |
O MgMg O O Mg Mg O O Mg MgO |
|O Mg O Mg O Mg |
Mg O | Mg O Mg O |
| .-------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*-------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 12.930000 0.000000 0.000000 64 0.2020
2. axis: yes 0.000000 12.930000 0.000000 64 0.2020
3. axis: no 0.000000 0.000000 20.465000 104 0.1968
Mg-setup:
name : Magnesium
id : 04e1a7826409b4b9e3c003f7a95b22ef
Z : 12
valence: 10
core : 2
charge : 0.0
file : /usr/share/gpaw-setups/Mg.revPBE.gz
cutoffs: 1.03(comp), 1.86(filt), 0.54(core), lmax=2
valence states:
energy radius
2s(2) -79.960 1.090
3s(2) -4.681 1.090
2p(6) -46.600 1.085
3p(0) -1.339 1.085
*d 0.000 1.037
Using partial waves for Mg as LCAO basis
O-setup:
name : Oxygen
id : 8807ab0b23fac600b91fae4a56f9e82e
Z : 8
valence: 6
core : 2
charge : 0.0
file : /usr/share/gpaw-setups/O.revPBE.gz
cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.998 0.688
2p(4) -8.969 0.598
*s 3.214 0.688
*p 18.243 0.598
*d 0.000 0.619
Using partial waves for O as LCAO basis
Using the revPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: rmm-diis
XC and Coulomb potentials evaluated on a 128*128*208 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Dipole correctaion along z-axis
Reference Energy: -539589.451096
Total number of cores used: 24
Domain Decomposition: 3 x 2 x 4
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present: 1
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.1
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: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 144
Number of Atomic Orbitals: 864
Number of Bands in Calculation: 606
Bands to Converge: Occupied States Only
Number of Valence Electrons: 1152
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 05:11:50 +1.3 -876.454649 0 69
iter: 2 05:14:09 +1.2 -879.226756 0
iter: 3 05:16:27 +1.3 -879.718042 0
iter: 4 05:18:54 +1.3 -0.9 -786.587869 10 41
iter: 5 05:21:19 +1.8 -1.0 -514.112772 6 59
iter: 6 05:23:47 +1.8 -1.8 -488.836100 14 37
iter: 7 05:26:15 +1.9 -1.7 -445.284428 14 39
iter: 8 05:28:43 +1.9 -1.7 -402.818292 14 43
iter: 9 05:31:55 +2.0 -1.7 -363.530969 23 49
iter: 10 05:35:13 +2.1 -1.7 -312.010291 8 46
iter: 11 05:38:17 +2.2 -1.7 -255.665042 14 30
iter: 12 05:41:31 +2.3 -1.7 -198.240296 10 37
iter: 13 05:44:51 +2.3 -1.6 -129.641135 5 26
-------------- next part --------------
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.0.8965
|___|_|
User: isa at n4
Date: Tue Aug 19 13:29:03 2014
Arch: x86_64
Pid: 1978
Dir: /usr/lib64/python2.6/site-packages/gpaw
ase: /usr/lib/python2.6/site-packages/ase (version 3.7.1.3184)
numpy: /usr/lib64/python2.6/site-packages/numpy (version 1.4.1)
units: Angstrom and eV
cores: 24
**NOTE**: please start using occupations=FermiDirac(width).
Memory estimate
---------------
Process memory now: 26.08 MiB
Calculator 152.03 MiB
Density 16.06 MiB
Arrays 3.48 MiB
Localized functions 11.23 MiB
Mixer 1.34 MiB
Hamiltonian 5.70 MiB
Arrays 2.28 MiB
XC 0.00 MiB
Poisson 2.60 MiB
vbar 0.82 MiB
Wavefunctions 130.27 MiB
Arrays psit_nG 42.70 MiB
Eigensolver 43.38 MiB
Projectors 0.72 MiB
Overlap op 43.47 MiB
Positions:
0 Mg 0.0000 0.0000 7.0000
1 O 0.0000 0.0000 9.1550
2 O 0.0000 2.1550 7.0000
3 Mg 0.0000 2.1550 9.1550
4 O 2.1550 0.0000 7.0000
5 Mg 2.1550 0.0000 9.1550
6 Mg 2.1550 2.1550 7.0000
7 O 2.1550 2.1550 9.1550
8 Mg 4.3100 0.0000 7.0000
9 O 4.3100 0.0000 9.1550
10 O 4.3100 2.1550 7.0000
11 Mg 4.3100 2.1550 9.1550
12 O 6.4650 0.0000 7.0000
13 Mg 6.4650 0.0000 9.1550
14 Mg 6.4650 2.1550 7.0000
15 O 6.4650 2.1550 9.1550
16 Mg 8.6200 0.0000 7.0000
17 O 8.6200 0.0000 9.1550
18 O 8.6200 2.1550 7.0000
19 Mg 8.6200 2.1550 9.1550
20 O 10.7750 0.0000 7.0000
21 Mg 10.7750 0.0000 9.1550
22 Mg 10.7750 2.1550 7.0000
23 O 10.7750 2.1550 9.1550
24 Mg 0.0000 4.3100 7.0000
25 O 0.0000 4.3100 9.1550
26 O 0.0000 6.4650 7.0000
27 Mg 0.0000 6.4650 9.1550
28 O 2.1550 4.3100 7.0000
29 Mg 2.1550 4.3100 9.1550
30 Mg 2.1550 6.4650 7.0000
31 O 2.1550 6.4650 9.1550
32 Mg 4.3100 4.3100 7.0000
33 O 4.3100 4.3100 9.1550
34 O 4.3100 6.4650 7.0000
35 Mg 4.3100 6.4650 9.1550
36 O 6.4650 4.3100 7.0000
37 Mg 6.4650 4.3100 9.1550
38 Mg 6.4650 6.4650 7.0000
39 O 6.4650 6.4650 9.1550
40 Mg 8.6200 4.3100 7.0000
41 O 8.6200 4.3100 9.1550
42 O 8.6200 6.4650 7.0000
43 Mg 8.6200 6.4650 9.1550
44 O 10.7750 4.3100 7.0000
45 Mg 10.7750 4.3100 9.1550
46 Mg 10.7750 6.4650 7.0000
47 O 10.7750 6.4650 9.1550
48 Mg 0.0000 8.6200 7.0000
49 O 0.0000 8.6200 9.1550
50 O 0.0000 10.7750 7.0000
51 Mg 0.0000 10.7750 9.1550
52 O 2.1550 8.6200 7.0000
53 Mg 2.1550 8.6200 9.1550
54 Mg 2.1550 10.7750 7.0000
55 O 2.1550 10.7750 9.1550
56 Mg 4.3100 8.6200 7.0000
57 O 4.3100 8.6200 9.1550
58 O 4.3100 10.7750 7.0000
59 Mg 4.3100 10.7750 9.1550
60 O 6.4650 8.6200 7.0000
61 Mg 6.4650 8.6200 9.1550
62 Mg 6.4650 10.7750 7.0000
63 O 6.4650 10.7750 9.1550
64 Mg 8.6200 8.6200 7.0000
65 O 8.6200 8.6200 9.1550
66 O 8.6200 10.7750 7.0000
67 Mg 8.6200 10.7750 9.1550
68 O 10.7750 8.6200 7.0000
69 Mg 10.7750 8.6200 9.1550
70 Mg 10.7750 10.7750 7.0000
71 O 10.7750 10.7750 9.1550
72 Mg 0.0000 -0.0000 11.3092
73 O 0.0000 -0.0000 13.4767
74 O 0.0000 2.1553 11.3009
75 Mg 0.0000 2.1546 13.4233
76 O 2.1553 0.0000 11.3009
77 Mg 2.1546 0.0000 13.4233
78 Mg 2.1551 2.1551 11.3077
79 O 2.1546 2.1546 13.4806
80 Mg 4.3101 0.0000 11.3061
81 O 4.3101 -0.0000 13.4783
82 O 4.3100 2.1550 11.2977
83 Mg 4.3096 2.1554 13.4205
84 O 6.4650 -0.0000 11.2961
85 Mg 6.4650 -0.0000 13.4185
86 Mg 6.4650 2.1549 11.3061
87 O 6.4650 2.1549 13.4783
88 Mg 8.6199 -0.0000 11.3061
89 O 8.6199 0.0000 13.4783
90 O 8.6200 2.1550 11.2977
91 Mg 8.6204 2.1554 13.4205
92 O 10.7747 -0.0000 11.3009
93 Mg 10.7754 -0.0000 13.4233
94 Mg 10.7749 2.1551 11.3077
95 O 10.7754 2.1546 13.4806
96 Mg 0.0000 4.3101 11.3061
97 O -0.0000 4.3101 13.4783
98 O -0.0000 6.4650 11.2961
99 Mg 0.0000 6.4650 13.4185
100 O 2.1550 4.3100 11.2977
101 Mg 2.1554 4.3096 13.4205
102 Mg 2.1549 6.4650 11.3061
103 O 2.1549 6.4650 13.4783
104 Mg 4.3099 4.3099 11.3077
105 O 4.3104 4.3104 13.4806
106 O 4.3097 6.4650 11.3009
107 Mg 4.3104 6.4650 13.4233
108 O 6.4650 4.3097 11.3009
109 Mg 6.4650 4.3104 13.4233
110 Mg 6.4650 6.4650 11.3092
111 O 6.4650 6.4650 13.4767
112 Mg 8.6201 4.3099 11.3077
113 O 8.6196 4.3104 13.4806
114 O 8.6203 6.4650 11.3009
115 Mg 8.6196 6.4650 13.4233
116 O 10.7750 4.3100 11.2977
117 Mg 10.7746 4.3096 13.4205
118 Mg 10.7751 6.4650 11.3061
119 O 10.7751 6.4650 13.4783
120 Mg -0.0000 8.6199 11.3061
121 O 0.0000 8.6199 13.4783
122 O -0.0000 10.7747 11.3009
123 Mg -0.0000 10.7754 13.4233
124 O 2.1550 8.6200 11.2977
125 Mg 2.1554 8.6204 13.4205
126 Mg 2.1551 10.7749 11.3077
127 O 2.1546 10.7754 13.4806
128 Mg 4.3099 8.6201 11.3077
129 O 4.3104 8.6196 13.4806
130 O 4.3100 10.7750 11.2977
131 Mg 4.3096 10.7746 13.4205
132 O 6.4650 8.6203 11.3009
133 Mg 6.4650 8.6196 13.4233
134 Mg 6.4650 10.7751 11.3061
135 O 6.4650 10.7751 13.4783
136 Mg 8.6201 8.6201 11.3077
137 O 8.6196 8.6196 13.4806
138 O 8.6200 10.7750 11.2977
139 Mg 8.6204 10.7746 13.4205
140 O 10.7750 8.6200 11.2977
141 Mg 10.7746 8.6204 13.4205
142 Mg 10.7749 10.7749 11.3077
143 O 10.7754 10.7754 13.4806
.-------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| O O Mg Mg |
| | O Mg O Mg O Mg
| O Mg Mg O Mg O O Mg Mg O |
| | |
| Mg |O Mg MgO O MgMg O O Mg O|
| Mg O O Mg MgO O MgMg O O Mg |
|Mg OgMg Mg O Og Mg MgO Og MgO O |
| O | Mg O Mg O Mg |
| MgMg O Mg O O Mg O |
|O Mg MgO Og MgMg O OgMg Mg O Mg |
| O Og Mg MgO Mg MgO O MgMg O |
|Mg O O|Mg Mg O O Mg MgO O Mg |
| | |
O MgMg O O Mg Mg O O Mg MgO |
|O Mg O Mg O Mg |
Mg O | Mg O Mg O |
| .-------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*-------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 12.930000 0.000000 0.000000 64 0.2020
2. axis: yes 0.000000 12.930000 0.000000 64 0.2020
3. axis: no 0.000000 0.000000 20.465000 104 0.1968
Mg-setup:
name : Magnesium
id : df2a29402e8cd816098ec9800b104e06
Z : 12
valence: 2
core : 10
charge : 0.0
file : /usr/share/gpaw-setups/Mg.revPBE.gz
cutoffs: 1.01(comp), 1.86(filt), 2.86(core), lmax=2
valence states:
energy radius
3s(2) -4.681 1.005
3p(0) -1.339 1.058
*s 22.530 1.005
Using partial waves for Mg as LCAO basis
O-setup:
name : Oxygen
id : 67c3882fbc6f3c92bc2234e8514132d8
Z : 8
valence: 6
core : 2
charge : 0.0
file : /usr/share/gpaw-setups/O.revPBE.gz
cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2
valence states:
energy radius
2s(2) -23.998 0.741
2p(4) -8.969 0.741
*s 3.214 0.741
*p 18.243 0.741
*d 0.000 0.741
Using partial waves for O as LCAO basis
Using the revPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: rmm-diis
XC and Coulomb potentials evaluated on a 128*128*208 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Dipole correctaion along z-axis
Reference Energy: -539589.451205
Total number of cores used: 24
Domain Decomposition: 3 x 2 x 4
MatrixOperator buffer_size: default value or
see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
Symmetries present: 1
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.1
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: 0.0001 electrons
Integral of Absolute Eigenstate Change: 4e-08 eV^2
Number of Atoms: 144
Number of Atomic Orbitals: 576
Number of Bands in Calculation: 318
Bands to Converge: Occupied States Only
Number of Valence Electrons: 576
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 13:30:38 +1.1 -861.022212 0 69
iter: 2 13:31:27 -0.2 -915.482242 0
iter: 3 13:32:16 -0.9 -918.294243 0
iter: 4 13:33:14 -0.1 -0.7 -852.136659 8 43
iter: 5 13:34:06 +0.8 -0.8 -741.078404 41 54
iter: 6 13:34:57 +0.1 -1.1 -800.060084 8 32
iter: 7 13:35:49 -1.0 -1.3 -801.272727 8 40
iter: 8 13:36:40 -0.4 -1.8 -800.438946 9 39
iter: 9 13:37:30 -1.1 -1.8 -801.919454 6 33
iter: 10 13:38:22 -1.9 -2.0 -802.564905 3 27
iter: 11 13:39:11 -1.6 -1.9 -801.993016 3 12
iter: 12 13:40:01 -1.1 -2.2 -801.756266 5 31
iter: 13 13:40:54 -1.7 -2.2 -801.939494 3 22
iter: 14 13:41:42 -3.4 -2.8 -802.010135 1 8
iter: 15 13:42:30 -2.9 -2.7 -801.999978 1 11
iter: 16 13:43:20 -2.7 -2.8 -801.983801 2 10
iter: 17 13:44:11 -2.8 -2.9 -801.988357 1 11
iter: 18 13:44:58 -3.9 -3.2 -801.995090 1 6
iter: 19 13:45:46 -3.3 -3.3 -801.997567 1 10
iter: 20 13:46:35 -3.4 -3.2 -801.998533 2 12
iter: 21 13:47:22 -3.3 -3.4 -801.993164 2 8
iter: 22 13:48:12 -3.7 -3.2 -801.993395 1 8
iter: 23 13:49:01 -4.5 -3.8 -801.994617 1 7
iter: 24 13:49:50 -4.7 -3.8 -801.992858 1 8
iter: 25 13:50:38 -5.1 -4.1 -801.993651 1 7
iter: 26 13:51:27 -5.1 -4.2 -801.993841 1 4
iter: 27 13:52:15 -5.9 -4.2 -801.995228 1 4
iter: 28 13:53:03 -5.6 -4.3 -801.994708 1 5
iter: 29 13:53:51 -6.0 -4.8 -801.994136 1 5
iter: 30 13:54:38 -6.4 -4.6 -801.994536 1 4
iter: 31 13:55:26 -7.2 -5.0 -801.994708 1 3
iter: 32 13:56:13 -7.1 -5.0 -801.994415 0 4
iter: 33 13:57:01 -7.6 -5.4 -801.994899 1 2
------------------------------------
Converged After 33 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -539589.451205)
-------------------------
Kinetic: +536.770383
Potential: -482.987477
External: +0.000000
XC: -873.099564
Entropy (-ST): -0.000002
Local: +17.321761
-------------------------
Free Energy: -801.994900
Zero Kelvin: -801.994899
Fermi Level: -3.21679
Band Eigenvalues Occupancy
0 -21.66641 2.00000
1 -21.37213 2.00000
2 -21.37000 2.00000
3 -21.36997 2.00000
4 -21.36678 2.00000
5 -21.19011 2.00000
6 -21.13726 2.00000
7 -21.13606 2.00000
8 -21.13476 2.00000
9 -21.13475 2.00000
10 -20.96283 2.00000
11 -20.96235 2.00000
12 -20.96232 2.00000
13 -20.96168 2.00000
14 -20.81902 2.00000
15 -20.81866 2.00000
16 -20.81795 2.00000
17 -20.81795 2.00000
18 -20.77427 2.00000
19 -20.77251 2.00000
20 -20.77248 2.00000
21 -20.76970 2.00000
22 -20.75136 2.00000
23 -20.74913 2.00000
24 -20.74605 2.00000
25 -20.74603 2.00000
26 -20.67628 2.00000
27 -20.67628 2.00000
28 -20.67538 2.00000
29 -20.67501 2.00000
30 -20.67448 2.00000
31 -20.57530 2.00000
32 -20.57493 2.00000
33 -20.57492 2.00000
34 -20.57404 2.00000
35 -20.53437 2.00000
36 -20.53391 2.00000
37 -20.53390 2.00000
38 -20.53370 2.00000
39 -20.51906 2.00000
40 -20.49350 2.00000
41 -20.49347 2.00000
42 -20.49346 2.00000
43 -20.49329 2.00000
44 -20.44630 2.00000
45 -20.44617 2.00000
46 -20.42353 2.00000
47 -20.42342 2.00000
48 -20.42332 2.00000
49 -20.42332 2.00000
50 -20.35345 2.00000
51 -20.35240 2.00000
52 -20.35235 2.00000
53 -20.34993 2.00000
54 -20.32473 2.00000
55 -20.32471 2.00000
56 -20.32466 2.00000
57 -20.32466 2.00000
58 -20.31720 2.00000
59 -20.31631 2.00000
60 -20.31250 2.00000
61 -20.31247 2.00000
62 -20.19505 2.00000
63 -20.19497 2.00000
64 -20.19436 2.00000
65 -20.19045 2.00000
66 -20.19042 2.00000
67 -20.11704 2.00000
68 -20.11347 2.00000
69 -20.11340 2.00000
70 -20.10877 2.00000
71 -19.96358 2.00000
72 -8.66357 2.00000
73 -8.66356 2.00000
74 -8.66087 2.00000
75 -8.66048 2.00000
76 -8.61228 2.00000
77 -8.61205 2.00000
78 -8.61115 2.00000
79 -8.61114 2.00000
80 -8.49832 2.00000
81 -8.49832 2.00000
82 -8.49642 2.00000
83 -8.49613 2.00000
84 -8.46460 2.00000
85 -8.46460 2.00000
86 -8.41289 2.00000
87 -8.41158 2.00000
88 -8.41084 2.00000
89 -8.41084 2.00000
90 -8.34674 2.00000
91 -8.17404 2.00000
92 -8.17403 2.00000
93 -8.17328 2.00000
94 -8.17320 2.00000
95 -8.09676 2.00000
96 -8.09562 2.00000
97 -8.09559 2.00000
98 -8.09322 2.00000
99 -8.08660 2.00000
100 -8.08625 2.00000
101 -8.08615 2.00000
102 -8.08614 2.00000
103 -8.01570 2.00000
104 -8.01568 2.00000
105 -8.01275 2.00000
106 -8.01272 2.00000
107 -7.97169 2.00000
108 -7.97164 2.00000
109 -7.97118 2.00000
110 -7.97118 2.00000
111 -7.94332 2.00000
112 -7.94246 2.00000
113 -7.94246 2.00000
114 -7.94116 2.00000
115 -7.80783 2.00000
116 -7.80783 2.00000
117 -7.76058 2.00000
118 -7.76058 2.00000
119 -7.75910 2.00000
120 -7.75867 2.00000
121 -7.64170 2.00000
122 -7.64098 2.00000
123 -7.64096 2.00000
124 -7.63858 2.00000
125 -7.58049 2.00000
126 -7.57972 2.00000
127 -7.57972 2.00000
128 -7.57846 2.00000
129 -7.56416 2.00000
130 -7.56284 2.00000
131 -7.56284 2.00000
132 -7.56269 2.00000
133 -7.40869 2.00000
134 -7.35187 2.00000
135 -7.35187 2.00000
136 -7.35182 2.00000
137 -7.35149 2.00000
138 -6.98587 2.00000
139 -6.98587 2.00000
140 -6.95277 2.00000
141 -6.95204 2.00000
142 -6.95202 2.00000
143 -6.95166 2.00000
144 -6.81679 2.00000
145 -6.81678 2.00000
146 -6.81635 2.00000
147 -6.81601 2.00000
148 -6.76683 2.00000
149 -6.76634 2.00000
150 -6.76633 2.00000
151 -6.76622 2.00000
152 -6.76494 2.00000
153 -6.76422 2.00000
154 -6.76370 2.00000
155 -6.76370 2.00000
156 -6.59192 2.00000
157 -6.59173 2.00000
158 -6.59144 2.00000
159 -6.59143 2.00000
160 -6.50810 2.00000
161 -6.50701 2.00000
162 -6.50698 2.00000
163 -6.50698 2.00000
164 -6.38994 2.00000
165 -6.35199 2.00000
166 -6.35199 2.00000
167 -6.31623 2.00000
168 -6.30331 2.00000
169 -6.26255 2.00000
170 -6.26255 2.00000
171 -6.26247 2.00000
172 -6.26243 2.00000
173 -6.25450 2.00000
174 -6.25253 2.00000
175 -6.25252 2.00000
176 -6.25217 2.00000
177 -6.20164 2.00000
178 -6.20048 2.00000
179 -6.19981 2.00000
180 -6.19980 2.00000
181 -6.12756 2.00000
182 -6.12515 2.00000
183 -6.12514 2.00000
184 -6.12509 2.00000
185 -6.11410 2.00000
186 -6.11396 2.00000
187 -6.11384 2.00000
188 -6.11383 2.00000
189 -6.03454 2.00000
190 -6.03446 2.00000
191 -6.03343 2.00000
192 -6.03343 2.00000
193 -5.98522 2.00000
194 -5.98522 2.00000
195 -5.95117 2.00000
196 -5.95117 2.00000
197 -5.94994 2.00000
198 -5.94938 2.00000
199 -5.90711 2.00000
200 -5.90711 2.00000
201 -5.90670 2.00000
202 -5.90669 2.00000
203 -5.90117 2.00000
204 -5.90093 2.00000
205 -5.90071 2.00000
206 -5.90071 2.00000
207 -5.88645 2.00000
208 -5.88645 2.00000
209 -5.88635 2.00000
210 -5.88593 2.00000
211 -5.80809 2.00000
212 -5.80803 2.00000
213 -5.80801 2.00000
214 -5.80747 2.00000
215 -5.75570 2.00000
216 -5.75368 2.00000
217 -5.75366 2.00000
218 -5.75316 2.00000
219 -5.67921 2.00000
220 -5.67743 2.00000
221 -5.67729 2.00000
222 -5.67728 2.00000
223 -5.67367 2.00000
224 -5.67259 2.00000
225 -5.67256 2.00000
226 -5.67117 2.00000
227 -5.66732 2.00000
228 -5.66731 2.00000
229 -5.66549 2.00000
230 -5.66538 2.00000
231 -5.58466 2.00000
232 -5.58466 2.00000
233 -5.58021 2.00000
234 -5.44350 2.00000
235 -5.44337 2.00000
236 -5.44329 2.00000
237 -5.44329 2.00000
238 -5.42488 2.00000
239 -5.42483 2.00000
240 -5.42437 2.00000
241 -5.42437 2.00000
242 -5.42212 2.00000
243 -5.42200 2.00000
244 -5.42154 2.00000
245 -5.42154 2.00000
246 -5.41854 2.00000
247 -5.41853 2.00000
248 -5.41750 2.00000
249 -5.41745 2.00000
250 -5.38309 2.00000
251 -5.34585 2.00000
252 -5.31462 2.00000
253 -5.31445 2.00000
254 -5.31343 2.00000
255 -5.31343 2.00000
256 -5.28619 2.00000
257 -5.28176 2.00000
258 -5.28170 2.00000
259 -5.28100 2.00000
260 -5.27957 2.00000
261 -5.27683 2.00000
262 -5.27683 2.00000
263 -5.27664 2.00000
264 -5.27132 2.00000
265 -5.27130 2.00000
266 -5.27106 2.00000
267 -5.27013 2.00000
268 -5.19339 2.00000
269 -5.19338 2.00000
270 -5.19330 2.00000
271 -5.19328 2.00000
272 -5.15555 2.00000
273 -5.15549 2.00000
274 -5.15549 2.00000
275 -5.15539 2.00000
276 -5.13380 2.00000
277 -5.13380 2.00000
278 -5.03065 2.00000
279 -5.02976 2.00000
280 -5.02973 2.00000
281 -5.02775 2.00000
282 -4.99171 2.00000
283 -4.99168 2.00000
284 -4.98731 2.00000
285 -4.98713 2.00000
286 -4.89230 2.00000
287 -4.89230 2.00000
288 -1.71322 0.00000
289 -1.19449 0.00000
290 -0.61463 0.00000
291 -0.61456 0.00000
292 -0.61456 0.00000
293 -0.61456 0.00000
294 -0.12866 0.00000
295 -0.12331 0.00000
296 -0.12327 0.00000
297 -0.11910 0.00000
298 0.11771 0.00000
299 0.11773 0.00000
300 0.11774 0.00000
301 0.11774 0.00000
302 0.20265 0.00000
303 0.62524 0.00000
304 0.62525 0.00000
305 0.62686 0.00000
306 0.62883 0.00000
307 0.78748 0.00000
308 1.52246 0.00000
309 1.52249 0.00000
310 1.53024 0.00000
311 1.53105 0.00000
312 1.63167 0.00000
313 1.63169 0.00000
314 2.34112 0.00000
315 2.34259 0.00000
316 2.34341 0.00000
317 2.34342 0.00000
Total Charge: -0.000000 electrons
Dipole Moment: [-84.30899443 -84.30899409 -0.4541618 ]
Memory usage: 194.05 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 23.477 2.095 0.1% |
Hamiltonian: 13.678 0.001 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 1.890 1.890 0.1% |
Hartree integrate/restrict: 0.031 0.031 0.0% |
Initialize Hamiltonian: 0.006 0.006 0.0% |
Poisson: 11.119 11.119 0.7% |
XC 3D grid: 0.629 0.629 0.0% |
vbar: 0.002 0.002 0.0% |
LCAO initialization: 7.704 0.216 0.0% |
LCAO eigensolver: 3.322 0.003 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 1.086 1.086 0.1% |
Orbital Layouts: 2.209 2.209 0.1% |
Potential matrix: 0.024 0.024 0.0% |
LCAO to grid: 0.735 0.735 0.0% |
Set positions (LCAO WFS): 3.430 1.971 0.1% |
Basic WFS set positions: 0.140 0.140 0.0% |
Basis functions set positions: 0.002 0.002 0.0% |
TCI: Calculate S, T, P: 1.318 1.318 0.1% |
SCF-cycle: 1654.778 0.108 0.0% |
Density: 16.462 0.001 0.0% |
Atomic density matrices: 0.001 0.001 0.0% |
Mix: 0.635 0.635 0.0% |
Multipole moments: 15.035 15.035 0.9% |
Pseudo density: 0.790 0.789 0.0% |
Symmetrize density: 0.001 0.001 0.0% |
Hamiltonian: 123.075 0.018 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 53.247 53.247 3.2% ||
Hartree integrate/restrict: 0.409 0.409 0.0% |
Poisson: 57.459 57.459 3.4% ||
XC 3D grid: 11.849 11.849 0.7% |
vbar: 0.093 0.093 0.0% |
Orthonormalize: 335.548 0.003 0.0% |
Band Layouts: 0.802 0.001 0.0% |
Inverse Cholesky: 0.802 0.802 0.0% |
calc_s_matrix: 186.213 186.213 11.1% |---|
projections: 0.002 0.002 0.0% |
rotate_psi: 148.527 148.527 8.8% |---|
RMM-DIIS: 279.460 71.915 4.3% |-|
Apply hamiltonian: 24.088 24.088 1.4% ||
precondition: 183.391 183.391 10.9% |---|
projections: 0.066 0.066 0.0% |
Subspace diag: 900.126 0.003 0.0% |
Band Layouts: 7.560 0.001 0.0% |
Diagonalize: 7.557 7.557 0.5% |
Distribute results: 0.001 0.001 0.0% |
calc_h_matrix: 316.383 292.527 17.4% |------|
Apply hamiltonian: 23.855 23.855 1.4% ||
rotate_psi: 576.181 576.181 34.3% |-------------|
Other: 0.561 0.561 0.0% |
============================================================
Total: 1678.815 100.0%
============================================================
date: Tue Aug 19 13:57:02 2014
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