[gpaw-users] Convergence Problem with Core-Hole Calculations
Hongliang Xin
hxin at umich.edu
Wed May 19 03:39:47 CEST 2010
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User: hxin at nyx0821.engin.umich.edu
Date: Sun May 2 21:24:21 2010
Arch: x86_64
Pid: 18515
Dir: /home/hxin/usr/lib64/python/gpaw
ase: /home/hxin/usr/source/python-ase-3.3.1.1390/ase version: 3.3.1.1390
numpy: /home/software/rhel5/python/lib64/python2.4/site-packages/numpy
units: Angstrom and eV
Memory estimate
---------------
Calculator 394.12 MiB
Initial overhead 27.95 MiB
Density 12.79 MiB
Arrays 1.59 MiB
Localized functions 8.81 MiB
Mixer 0.37 MiB
Interpolator 2.03 MiB
Hamiltonian 11.94 MiB
Arrays 1.04 MiB
Restrictor 1.26 MiB
XC 3D grid 4.63 MiB
Poisson 4.34 MiB
vbar 0.68 MiB
Wavefunctions 341.44 MiB
Arrays psit_nG 240.48 MiB
Eigensolver 48.71 MiB
Projectors 1.52 MiB
Overlap op 50.46 MiB
Kinetic operator 0.27 MiB
Positions:
0 Ag 0.0015 -0.0861 7.1843
1 Ag 2.9408 0.0007 7.0234
2 Ag -1.5458 2.5910 7.1847
3 Ag 1.5462 2.5895 7.1843
4 Ag 1.4607 0.8552 4.7598
5 Ag 4.4232 0.8558 4.7596
6 Ag -0.0005 3.3850 4.7596
7 Ag 2.9428 3.3966 4.8161
8 Ag -0.0000 1.6986 2.4021
9 Ag 2.9420 1.6986 2.4021
10 Ag -1.4710 4.2464 2.4021
11 Ag 1.4710 4.2464 2.4021
12 Ag 0.0000 0.0000 0.0000
13 Ag 2.9420 0.0000 0.0000
14 Ag -1.4710 2.5478 0.0000
15 Ag 1.4710 2.5478 0.0000
16 O -0.0007 1.6989 8.3264
17 Ag 5.8855 -0.0861 7.1843
18 Ag 8.8248 0.0007 7.0234
19 Ag 4.3382 2.5910 7.1847
20 Ag 7.4302 2.5895 7.1843
21 Ag 7.3447 0.8552 4.7598
22 Ag 10.3072 0.8558 4.7596
23 Ag 5.8835 3.3850 4.7596
24 Ag 8.8268 3.3966 4.8161
25 Ag 5.8840 1.6986 2.4021
26 Ag 8.8260 1.6986 2.4021
27 Ag 4.4130 4.2464 2.4021
28 Ag 7.3550 4.2464 2.4021
29 Ag 5.8840 0.0000 0.0000
30 Ag 8.8260 0.0000 0.0000
31 Ag 4.4130 2.5478 0.0000
32 Ag 7.3550 2.5478 0.0000
33 O 5.8833 1.6989 8.3264
34 Ag -2.9405 5.0096 7.1843
35 Ag -0.0012 5.0964 7.0234
36 Ag -4.4878 7.6867 7.1847
37 Ag -1.3958 7.6852 7.1843
38 Ag -1.4813 5.9509 4.7598
39 Ag 1.4812 5.9515 4.7596
40 Ag -2.9425 8.4807 4.7596
41 Ag 0.0008 8.4923 4.8161
42 Ag -2.9420 6.7943 2.4021
43 Ag 0.0000 6.7943 2.4021
44 Ag -4.4130 9.3421 2.4021
45 Ag -1.4710 9.3421 2.4021
46 Ag -2.9420 5.0957 0.0000
47 Ag 0.0000 5.0957 0.0000
48 Ag -4.4130 7.6435 0.0000
49 Ag -1.4710 7.6435 0.0000
50 O -2.9427 6.7946 8.3264
51 Ag 2.9435 5.0096 7.1843
52 Ag 5.8828 5.0964 7.0234
53 Ag 1.3962 7.6867 7.1847
54 Ag 4.4882 7.6852 7.1843
55 Ag 4.4027 5.9509 4.7598
56 Ag 7.3652 5.9515 4.7596
57 Ag 2.9415 8.4807 4.7596
58 Ag 5.8848 8.4923 4.8161
59 Ag 2.9420 6.7943 2.4021
60 Ag 5.8840 6.7943 2.4021
61 Ag 1.4710 9.3421 2.4021
62 Ag 4.4130 9.3421 2.4021
63 Ag 2.9420 5.0957 0.0000
64 Ag 5.8840 5.0957 0.0000
65 Ag 1.4710 7.6435 0.0000
66 Ag 4.4130 7.6435 0.0000
67 O 2.9413 6.7946 8.3264
O O
Ag Ag Ag Ag
AgAg O AgAg AgAg O AgAg
Ag Ag Ag Ag
Ag Ag Ag Ag
Ag AgAg AgAg AgAg AgAg
Ag AgAg Ag AgAg
Ag Ag Ag Ag
Ag Ag Ag Ag
Ag Ag Ag AAg Ag
Ag Ag Ag Ag
Ag Ag Ag Ag
Ag Ag Ag Ag
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 11.768000 0.000000 0.000000 40 0.2942
2. axis: yes -5.884000 10.191387 0.000000 40 0.2942
3. axis: yes 0.000000 0.000000 20.000000 80 0.2500
Ag-setup:
name : Silver
id : 62f507b65bc9ac25968dcd12adf23f32
Z : 47
valence: 11
core : 36
charge : 0.0
file : /home/hxin/usr/source/gpaw0.7/gpaw-setups-0.6.6300/Ag.RPBE.gz
cutoffs: 1.30(comp), 2.31(filt), 2.78(core), lmax=2
valence states:
energy radius
5s(1) -4.277 1.296
5p(0) -0.755 1.296
4d(10) -7.386 1.296
*s 22.934 1.296
*p 26.456 1.296
*d 19.825 1.296
Using partial waves for Ag as LCAO basis
O-setup:
name : Oxygen
id : bf5065e8ba67698021b6cc4570d76377
Z : 8
valence: 6
core : 2
charge : 0.0
file : /home/hxin/usr/source/gpaw0.7/gpaw-setups-0.6.6300/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
Using partial waves for O as LCAO basis
O-setup (1.0 core hole):
name : Oxygen
id : d3b304f198a5b2147ba3110f0e596f6c
Z : 8
valence: 6
core : 1.0
charge : 1.0
file : ./O.fch1s.RPBE
cutoffs: 0.74(comp), 1.30(filt), 0.77(core), lmax=2
valence states:
energy radius
2s(2) -43.870 0.741
2p(4) -28.861 0.741
*s -16.658 0.741
*p -1.650 0.741
*d 0.000 0.741
Using partial waves for O as LCAO basis
Using the RPBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Mode: fd
Eigensolver: rmm-diis
(3 nearest neighbors central finite-difference stencil)
Poisson Solver: 0
(17 nearest neighbors central finite-difference stencil)
Interpolation: 6th Order
Reference Energy: -9262425.357044
Total number of cores used: 16
Domain Decomposition: 2 x 2 x 4
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK
5 k-points in the Irreducible Part of the Brillouin Zone (total: 9)
Linear Mixing Parameter: 0.1
Pulay Mixing with 3 Old Densities
Damping of Long Wave Oscillations: 50
Convergence Criteria:
Total Energy Change per Atom: 0.001 eV / atom
Integral of Absolute Density Change: 0.001 electrons
Integral of Absolute Eigenstate Change: 1e-06
Number of Bands in Calculation: 394
Bands to Converge: Occupied States Only
Number of Valence Electrons: 728
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 21:30:11 +0.5 -3432.35234 3 16
iter: 2 21:36:07 +0.3 -4763.91030 55
iter: 3 21:41:24 -0.1 -5520.67787 7
iter: 4 21:47:28 +1.2 -0.5 6942.93708 3 18
iter: 5 21:52:44 +1.2 -0.7 18642.21703 345 17
iter: 6 21:58:54 +1.1 -0.7 34287.15635 4 18
iter: 7 22:04:16 +1.8 -0.7 62887.28902 54 19
iter: 8 22:11:15 +1.8 -1.1 66266.87777 73 21
iter: 9 22:16:46 +1.7 -1.3 66756.11649 102 21
iter: 10 22:24:16 +1.7 -1.5 67525.96963 61 21
iter: 11 22:29:34 +1.7 -1.4 68151.22405 18 21
iter: 12 22:36:39 +1.6 -1.3 68846.07788 34 21
iter: 13 22:42:11 +1.6 -1.2 69080.25079 107 21
iter: 14 22:49:40 +1.5 -1.1 69655.43692 37 21
iter: 15 22:55:16 +1.5 -1.0 69742.25653 19 21
iter: 16 23:02:46 +1.5 -1.0 70198.43754 85 21
iter: 17 23:08:15 +1.5 -1.0 70322.23701 144 21
iter: 18 23:15:09 +1.5 -0.9 70054.50278 344 21
iter: 19 23:20:49 +1.5 -0.8 71339.25006 4 21
iter: 20 23:27:24 +1.4 -1.1 70854.17265 4 21
iter: 21 23:33:08 +1.4 -1.2 70902.01399 36 21
iter: 22 23:40:11 +1.4 -1.2 70711.88698 65 21
iter: 23 23:45:46 +1.5 -1.2 71046.40559 108 21
iter: 24 23:52:20 +1.5 -1.4 71378.81748 306 21
iter: 25 23:57:38 +1.5 -1.7 71584.78734 40 21
iter: 26 00:04:19 +1.5 -1.8 71676.89412 68 21
iter: 27 00:09:33 +1.5 -2.0 71813.43123 57 21
iter: 28 00:16:19 +1.5 -2.1 71925.66256 35 21
iter: 29 00:21:15 +1.5 -2.1 72059.81725 10 21
iter: 30 00:27:45 +1.5 -2.0 72136.93397 29 21
iter: 31 00:33:12 +1.5 -2.0 72259.65706 11 21
iter: 32 00:39:52 +1.5 -1.9 72325.49651 16 21
iter: 33 00:45:02 +1.5 -1.8 72424.16148 28 21
iter: 34 00:51:39 +1.5 -1.8 72496.92118 6 21
iter: 35 00:57:10 +1.5 -1.8 72546.29622 6 21
iter: 36 01:03:30 +1.5 -1.6 72624.19611 96 21
iter: 37 01:09:03 +1.5 -1.7 72686.00504 82 21
iter: 38 01:15:53 +1.5 -1.8 72708.58579 46 21
iter: 39 01:21:29 +1.5 -1.8 72701.97019 30 21
iter: 40 01:27:39 +1.5 -1.9 72730.99076 37 21
iter: 41 01:32:55 +1.5 -2.0 72719.93290 39 21
iter: 42 01:39:27 +1.5 -2.1 72726.11283 38 21
iter: 43 01:44:30 +1.5 -2.1 72706.38417 26 21
iter: 44 01:50:50 +1.5 -2.2 72704.00065 30 21
iter: 45 01:55:42 +1.5 -2.2 72662.15582 24 21
iter: 46 02:02:13 +1.5 -2.2 72645.60260 28 21
iter: 47 02:07:08 +1.5 -2.1 72587.35905 44 21
iter: 48 02:13:33 +1.5 -2.1 72594.26212 37 21
iter: 49 02:18:04 +1.5 -2.1 72542.04935 36 21
iter: 50 02:24:14 +1.5 -1.9 72538.47206 67 21
iter: 51 02:29:24 +1.5 -2.1 72537.85788 33 21
iter: 52 02:35:32 +1.5 -2.3 72569.59623 48 21
iter: 53 02:40:29 +1.5 -2.3 72556.50155 50 21
iter: 54 02:46:51 +1.5 -2.1 72596.77387 93 21
iter: 55 02:51:13 +1.5 -2.0 72640.75398 54 21
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