[gpaw-users] Zr atom fail to converge
Jakob Blomqvist
jakob.blomqvist at mah.se
Mon Sep 9 09:10:06 CEST 2013
please find attached txt-file from the calculation.
/J
Jakob Blomquist
Assistant Professor
Dep. of Material Science
IMP, School of Technology
Malmo University
SWEDEN
+46(0)40 6657751
jakob.blomqvist at mah.se
On 09/09/2013 01:44 AM, Ask Hjorth Larsen wrote:
> logfile?
>
> 2013/9/8 Jakob Blomqvist <jakob.blomqvist at mah.se>:
>> Dear list
>>
>> My system is Ubuntu 12.04 on AMD opeteron interlagos machines.
>> I have gpaw rev 0.9.1.10646; gpaw-setups-0.9.9672
>> Python 2.7; ASE 3.8.0.3354; numpy 1.7.0;
>>
>> I have trouble converging a singe spin polarized Zr atom in PW mode.
>> I have tried 'rmm-diis' with a range of mixer options but that didn't work,
>> and 'cg' (see below) doesn't converge either.
>> Any ideas?
>>
>> ******
>> from ase import Atoms, Atom
>> from ase.parallel import parprint
>> from gpaw import GPAW, PW, MixerDif
>>
>> zr = Atoms([Atom('Zr', [5.,5.,5.])], cell=(9.8,9.9,10.0))
>>
>> calc = GPAW(txt='Zr_atom.txt',
>> hund=True,
>> maxiter=200,
>> eigensolver='cg',
>> kpts=(1,1,1),I
>> mode=PW(700),
>> mixer=MixerDif(beta=0.05,nmaxold=5,weight=70.),
>> xc='PBE')
>>
>> zr.set_calculator(calc)
>> E = zr.get_potential_energy()
>> parprint('Total Energy = %3.7f' %(E))
>> ******
>>
>> --
>> Jakob Blomquist
>> Assistant Professor
>> Dep. of Material Science
>> IMP, School of Technology
>> Malmo University
>> SWEDEN
>> +46(0)40 6657751
>> jakob.blomqvist at mah.se
>>
>>
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
-------------- next part --------------
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.1.10646
|___|_|
User: jakob at atom2
Date: Sun Sep 8 00:07:50 2013
Arch: x86_64
Pid: 5852
Dir: /sw/pkg/gpaw/0.9.1/lib/python2.7/site-packages/gpaw
ase: /sw/pkg/ase/3.8.0/lib/python2.7/site-packages/ase (version 3.8.0.3354)
numpy: /sw/pkg/numpy/1.7.0/lib/python2.7/site-packages/numpy (version 1.7.0)
scipy: /sw/pkg/numpy/1.7.0/lib/python2.7/site-packages/scipy (version 0.12.0)
units: Angstrom and eV
cores: 2
Memory estimate
---------------
Process memory now: 184.62 MiB
Calculator 186.60 MiB
Density 120.13 MiB
Arrays 60.56 MiB
Localized functions 42.26 MiB
Mixer 17.30 MiB
Hamiltonian 45.85 MiB
Arrays 44.99 MiB
XC 0.00 MiB
Poisson 0.00 MiB
vbar 0.86 MiB
Wavefunctions 20.62 MiB
Arrays psit_nG 4.04 MiB
Eigensolver 5.60 MiB
Projectors 2.33 MiB
Overlap op 4.04 MiB
PW-descriptor 4.60 MiB
Positions:
0 Zr 5.0000 5.0000 5.0000
.-----------------------.
/| |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | |
| | Zr |
| | |
| | |
| .-----------------------.
| / /
| / /
| / /
| / /
|/ /
*-----------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: yes 9.800000 0.000000 0.000000 60 0.1633
2. axis: yes 0.000000 9.900000 0.000000 60 0.1650
3. axis: yes 0.000000 0.000000 10.000000 63 0.1587
Zr-setup:
name : Zirconium
id : f4b60a1bb385e46bf0db97b795f56c22
Z : 40
valence: 12
core : 28
charge : 0.0
file : /sw/src/gpaw-setups/Zr.PBE.gz
cutoffs: 1.25(comp), 2.39(filt), 1.59(core), lmax=2
valence states:
energy radius
4s(2) -54.478 1.323
5s(2) -4.438 1.323
4p(6) -32.467 1.334
5p(0) -1.470 1.334
4d(2) -3.600 1.244
*d 23.611 1.244
Using partial waves for Zr as LCAO basis
Using the PBE Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 2.000000)
Total Charge: 0.000000
Fermi Temperature: 0.000000
Wave functions: Plane wave expansion
Cutoff energy: 700.000 eV
Number of coefficients: 40767 (reduced to 20384)
Using FFTW library
Eigensolver: cg
XC and Coulomb potentials evaluated on a 120*120*126 grid
Interpolation: FFT
Poisson solver: FFT
Reference Energy: -97893.605884
Total number of cores used: 2
Parallelization over spin
Symmetries present: 1
1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone
Linear Mixing Parameter: 0.05
Pulay Mixing with 5 Old Densities
Damping of Long Wave Oscillations: 70
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: 1
Number of Atomic Orbitals: 13
Number of Bands in Calculation: 13
Bands to Converge: Occupied States Only
Number of Valence Electrons: 12
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 00:08:05 +1.11 -0.980194 0 +2.0000
iter: 2 00:08:07 -0.73 -1.013622 0 +2.0000
iter: 3 00:08:09 -1.58 -1.019745 0 +2.0000
iter: 4 00:08:20 -2.03 -1.47 -1.045952 0 +2.0000
iter: 5 00:08:32 -1.16 -1.49 -1.071684 0 +2.0000
iter: 6 00:08:44 -1.87 -1.89 -1.086680 0 +2.0000
iter: 7 00:08:55 -1.40 -2.00 -1.089171 0 +2.0000
iter: 8 00:09:06 -1.66 -1.74 -1.092860 0 +2.0000
iter: 9 00:09:18 -1.61 -1.88 -1.082993 0 +2.0000
iter: 10 00:09:30 -2.72 -2.18 -1.083309 0 +2.0000
iter: 11 00:09:41 -2.43 -2.27 -1.083888 0 +2.0000
iter: 12 00:09:53 -2.69 -2.49 -1.085306 0 +2.0000
iter: 13 00:10:04 -3.15 -2.24 -1.085813 0 +2.0000
iter: 14 00:10:16 -4.05 -2.15 -1.085790 0 +2.0000
iter: 15 00:10:27 -4.11 -2.14 -1.085617 0 +2.0000
iter: 16 00:10:39 -3.13 -2.13 -1.084737 0 +2.0000
iter: 17 00:10:50 -3.06 -2.61 -1.084422 0 +2.0000
iter: 18 00:11:02 -3.89 -2.93 -1.084473 0 +2.0000
iter: 19 00:11:14 -4.24 -3.12 -1.084614 0 +2.0000
iter: 20 00:11:25 -3.84 -3.12 -1.084687 0 +2.0000
iter: 21 00:11:37 -3.71 -3.35 -1.084762 0 +2.0000
iter: 22 00:11:48 -4.91 -3.01 -1.084768 0 +2.0000
iter: 23 00:12:00 -5.28 -3.02 -1.084763 0 +2.0000
iter: 24 00:12:11 -4.07 -3.04 -1.084714 0 +2.0000
iter: 25 00:12:23 -4.57 -3.12 -1.084723 0 +2.0000
iter: 26 00:12:34 -5.04 -3.19 -1.084712 0 +2.0000
iter: 27 00:12:46 -5.15 -3.26 -1.084715 0 +2.0000
iter: 28 00:12:57 -5.14 -3.28 -1.084706 0 +2.0000
iter: 29 00:13:09 -5.11 -3.30 -1.084725 0 +2.0000
iter: 30 00:13:21 -4.59 -3.15 -1.084703 0 +2.0000
iter: 31 00:13:32 -4.46 -3.42 -1.084690 0 +2.0000
iter: 32 00:13:44 -5.12 -3.46 -1.084692 0 +2.0000
iter: 33 00:13:55 -5.11 -3.52 -1.084698 0 +2.0000
iter: 34 00:14:07 -5.67 -3.50 -1.084696 0 +2.0000
iter: 35 00:14:18 -6.48 -3.50 -1.084697 0 +2.0000
iter: 36 00:14:30 -5.92 -3.48 -1.084700 0 +2.0000
iter: 37 00:14:41 -5.41 -3.36 -1.084706 0 +2.0000
iter: 38 00:14:53 -5.82 -3.29 -1.084704 0 +2.0000
iter: 39 00:15:04 -4.59 -3.44 -1.084693 0 +2.0000
iter: 40 00:15:16 -4.75 -3.46 -1.084699 0 +2.0000
iter: 41 00:15:27 -5.30 -3.41 -1.084695 0 +2.0000
iter: 42 00:15:39 -5.08 -3.47 -1.084699 0 +2.0000
iter: 43 00:15:50 -5.02 -3.42 -1.084694 0 +2.0000
iter: 44 00:16:02 -5.65 -3.45 -1.084693 0 +2.0000
iter: 45 00:16:13 -4.73 -3.43 -1.084700 0 +2.0000
iter: 46 00:16:24 -4.39 -3.40 -1.084693 0 +2.0000
iter: 47 00:16:36 -4.68 -3.35 -1.084695 0 +2.0000
iter: 48 00:16:47 -4.42 -3.33 -1.084695 0 +2.0000
iter: 49 00:16:59 -4.61 -3.32 -1.084695 0 +2.0000
iter: 50 00:17:10 -4.36 -3.31 -1.084706 0 +2.0000
iter: 51 00:17:21 -3.75 -3.25 -1.084693 0 +2.0000
iter: 52 00:17:32 -4.08 -3.26 -1.084698 0 +2.0000
iter: 53 00:17:44 -4.14 -3.15 -1.084696 0 +2.0000
iter: 54 00:17:55 -3.93 -3.19 -1.084702 0 +2.0000
iter: 55 00:18:07 -3.97 -3.12 -1.084698 0 +2.0000
iter: 56 00:18:18 -4.41 -3.15 -1.084710 0 +2.0000
iter: 57 00:18:29 -3.59 -3.05 -1.084700 0 +2.0000
iter: 58 00:18:41 -4.08 -3.12 -1.084695 0 +2.0000
iter: 59 00:18:52 -3.75 -3.02 -1.084729 0 +2.0000
iter: 60 00:19:04 -3.37 -3.02 -1.084701 0 +2.0000
iter: 61 00:19:15 -3.52 -3.00 -1.084731 0 +2.0000
iter: 62 00:19:27 -4.55 -2.91 -1.084742 0 +2.0000
iter: 63 00:19:38 -3.49 -2.90 -1.084689 0 +2.0000
iter: 64 00:19:49 -3.71 -2.96 -1.084705 0 +2.0000
iter: 65 00:20:01 -3.39 -2.84 -1.084740 0 +2.0000
iter: 66 00:20:12 -3.30 -2.87 -1.084692 0 +2.0000
iter: 67 00:20:24 -3.81 -2.79 -1.084715 0 +2.0000
iter: 68 00:20:35 -4.35 -2.80 -1.084726 0 +2.0000
iter: 69 00:20:46 -3.28 -2.78 -1.084721 0 +2.0000
iter: 70 00:20:57 -2.81 -2.68 -1.084834 0 +2.0000
iter: 71 00:21:09 -2.95 -2.68 -1.084657 0 +2.0000
iter: 72 00:21:20 -3.17 -2.50 -1.084773 0 +2.0000
iter: 73 00:21:32 -4.14 -2.60 -1.084735 0 +2.0000
iter: 74 00:21:43 -2.93 -2.54 -1.084750 0 +2.0000
iter: 75 00:21:54 -2.21 -2.50 -1.085317 0 +2.0000
iter: 76 00:22:06 -2.24 -2.44 -1.084766 0 +2.0000
iter: 77 00:22:17 -2.88 -2.39 -1.084771 0 +2.0000
iter: 78 00:22:28 -2.82 -2.38 -1.084802 0 +2.0000
iter: 79 00:22:40 -3.78 -2.35 -1.084864 0 +2.0000
iter: 80 00:22:51 -2.15 -2.30 -1.085187 0 +2.0000
iter: 81 00:23:02 -1.56 -2.26 -1.086245 0 +2.0000
iter: 82 00:23:14 -1.61 -2.12 -1.085299 0 +2.0000
iter: 83 00:23:25 -2.04 -2.21 -1.084664 0 +2.0000
iter: 84 00:23:36 -1.92 -2.09 -1.086270 0 +2.0000
iter: 85 00:23:48 -2.75 -2.11 -1.086712 0 +2.0000
iter: 86 00:23:59 -1.66 -2.00 -1.084372 0 +2.0000
iter: 87 00:24:10 -1.43 -2.05 -1.089187 0 +2.0000
iter: 88 00:24:22 -1.30 -1.98 -1.086447 0 +2.0000
iter: 89 00:24:33 -1.57 -1.93 -1.085330 0 +2.0000
iter: 90 00:24:45 -1.59 -1.87 -1.087251 0 +2.0000
iter: 91 00:24:56 -2.27 -1.82 -1.086340 0 +2.0000
iter: 92 00:25:07 -1.57 -1.83 -1.085009 0 +2.0000
iter: 93 00:25:19 -1.06 -1.76 -1.092912 0 +2.0000
iter: 94 00:25:30 -0.94 -1.71 -1.089948 0 +2.0000
iter: 95 00:25:41 -0.97 -1.67 -1.089735 0 +2.0000
iter: 96 00:25:53 -1.11 -1.67 -1.087665 0 +2.0000
iter: 97 00:26:04 -1.53 -1.59 -1.076861 0 +2.0000
iter: 98 00:26:15 -1.56 -1.44 -1.097467 0 +2.0000
iter: 99 00:26:27 -0.67 -1.45 -1.094729 0 +2.0000
iter: 100 00:26:38 -1.48 -1.70 -1.094652 0 +2.0000
iter: 101 00:26:49 -1.03 -1.61 -1.129920 0 +2.0000
iter: 102 00:27:01 -0.74 -1.40 -1.085252 0 +2.0000
iter: 103 00:27:12 -2.02 -1.61 -1.086882 0 +2.0000
iter: 104 00:27:24 -2.71 -1.67 -1.085409 0 +2.0000
iter: 105 00:27:35 -1.29 -1.54 -1.088392 0 +2.0000
iter: 106 00:27:47 -1.54 -1.63 -1.086525 0 +2.0000
iter: 107 00:27:59 -1.59 -1.59 -1.084605 0 +2.0000
iter: 108 00:28:10 -2.13 -2.04 -1.085479 0 +2.0000
iter: 109 00:28:22 -1.52 -1.84 -1.089584 0 +2.0000
iter: 110 00:28:33 -1.58 -1.85 -1.086767 0 +2.0000
iter: 111 00:28:45 -3.05 -1.88 -1.086941 0 +2.0000
iter: 112 00:28:56 -2.31 -1.86 -1.087107 0 +2.0000
iter: 113 00:29:08 -2.46 -1.75 -1.086688 0 +2.0000
iter: 114 00:29:20 -2.21 -1.99 -1.087638 0 +2.0000
iter: 115 00:29:31 -1.72 -1.95 -1.091814 0 +2.0000
iter: 116 00:29:42 -2.14 -1.83 -1.087853 0 +2.0000
iter: 117 00:29:54 -2.43 -1.96 -1.086268 0 +2.0000
iter: 118 00:30:05 -2.93 -2.06 -1.086376 0 +2.0000
iter: 119 00:30:17 -3.11 -2.07 -1.085324 0 +2.0000
iter: 120 00:30:28 -2.17 -1.95 -1.089566 0 +2.0000
iter: 121 00:30:40 -2.01 -1.89 -1.086665 0 +2.0000
iter: 122 00:30:52 -2.61 -2.00 -1.086750 0 +2.0000
iter: 123 00:31:03 -2.88 -1.98 -1.086915 0 +2.0000
iter: 124 00:31:14 -3.14 -2.02 -1.088113 0 +2.0000
iter: 125 00:31:26 -3.43 -1.96 -1.088490 0 +2.0000
iter: 126 00:31:38 -2.66 -1.96 -1.087408 0 +2.0000
iter: 127 00:31:49 -2.51 -1.92 -1.085641 0 +2.0000
iter: 128 00:32:01 -2.78 -1.93 -1.085952 0 +2.0000
iter: 129 00:32:12 -2.82 -1.95 -1.087329 0 +2.0000
iter: 130 00:32:24 -2.84 -1.99 -1.089788 0 +2.0000
iter: 131 00:32:35 -2.96 -2.15 -1.090219 0 +2.0000
iter: 132 00:32:47 -2.98 -2.17 -1.092537 0 +2.0000
iter: 133 00:32:58 -2.35 -1.88 -1.088856 0 +2.0000
iter: 134 00:33:10 -3.27 -2.56 -1.089159 0 +2.0000
iter: 135 00:33:22 -4.12 -2.42 -1.089455 0 +2.0000
iter: 136 00:33:33 -3.40 -2.48 -1.090366 0 +2.0000
iter: 137 00:33:45 -3.80 -2.40 -1.089981 0 +2.0000
iter: 138 00:33:57 -3.78 -2.39 -1.090712 0 +2.0000
iter: 139 00:34:08 -2.94 -2.34 -1.092257 0 +2.0000
iter: 140 00:34:19 -2.25 -2.15 -1.088988 0 +2.0000
iter: 141 00:34:31 -2.66 -2.41 -1.087577 0 +2.0000
iter: 142 00:34:42 -2.58 -2.23 -1.090183 0 +2.0000
iter: 143 00:34:54 -2.66 -2.43 -1.091784 0 +2.0000
iter: 144 00:35:05 -3.06 -2.25 -1.090811 0 +2.0000
iter: 145 00:35:17 -3.56 -2.39 -1.091516 0 +2.0000
iter: 146 00:35:29 -3.31 -2.34 -1.092665 0 +2.0000
iter: 147 00:35:40 -2.68 -2.18 -1.091055 0 +2.0000
iter: 148 00:35:51 -2.30 -2.29 -1.094297 0 +2.0000
iter: 149 00:36:03 -3.13 -2.04 -1.093344 0 +2.0000
iter: 150 00:36:15 -3.68 -2.09 -1.093886 0 +2.0000
iter: 151 00:36:26 -3.37 -2.06 -1.094303 0 +2.0000
iter: 152 00:36:38 -3.57 -2.04 -1.095260 0 +2.0000
iter: 153 00:36:49 -2.39 -1.96 -1.093306 0 +2.0000
iter: 154 00:37:01 -2.67 -1.98 -1.092938 0 +2.0000
iter: 155 00:37:12 -3.27 -2.12 -1.093472 0 +2.0000
iter: 156 00:37:24 -3.44 -2.15 -1.092735 0 +2.0000
iter: 157 00:37:36 -3.89 -2.06 -1.092831 0 +2.0000
iter: 158 00:37:47 -4.13 -2.10 -1.093146 0 +2.0000
iter: 159 00:37:59 -4.00 -2.12 -1.092927 0 +2.0000
iter: 160 00:38:10 -4.53 -2.14 -1.092956 0 +2.0000
iter: 161 00:38:22 -3.13 -2.17 -1.092806 0 +2.0000
iter: 162 00:38:33 -3.91 -2.33 -1.092838 0 +2.0000
iter: 163 00:38:45 -3.53 -2.37 -1.092546 0 +2.0000
iter: 164 00:38:57 -4.26 -2.38 -1.092669 0 +2.0000
iter: 165 00:39:08 -4.65 -2.41 -1.092703 0 +2.0000
iter: 166 00:39:20 -3.81 -2.39 -1.092941 0 +2.0000
iter: 167 00:39:31 -3.92 -2.40 -1.092736 0 +2.0000
iter: 168 00:39:43 -4.45 -2.44 -1.092877 0 +2.0000
iter: 169 00:39:54 -4.10 -2.41 -1.092739 0 +2.0000
iter: 170 00:40:06 -4.03 -2.41 -1.092798 0 +2.0000
iter: 171 00:40:17 -4.29 -2.42 -1.092781 0 +2.0000
iter: 172 00:40:29 -4.16 -2.38 -1.092878 0 +2.0000
iter: 173 00:40:40 -4.46 -2.46 -1.092861 0 +2.0000
iter: 174 00:40:52 -4.71 -2.50 -1.092863 0 +2.0000
iter: 175 00:41:04 -4.22 -2.55 -1.092947 0 +2.0000
iter: 176 00:41:15 -3.67 -2.63 -1.093079 0 +2.0000
iter: 177 00:41:27 -3.09 -2.46 -1.092846 0 +2.0000
iter: 178 00:41:38 -3.51 -2.50 -1.093170 0 +2.0000
iter: 179 00:41:50 -3.53 -2.29 -1.092810 0 +2.0000
iter: 180 00:42:02 -4.10 -2.53 -1.092793 0 +2.0000
iter: 181 00:42:13 -4.02 -2.59 -1.092856 0 +2.0000
iter: 182 00:42:25 -4.25 -2.77 -1.092771 0 +2.0000
iter: 183 00:42:36 -4.41 -2.79 -1.092947 0 +2.0000
iter: 184 00:42:48 -3.67 -2.63 -1.092615 0 +2.0000
iter: 185 00:43:00 -4.35 -2.69 -1.092632 0 +2.0000
iter: 186 00:43:11 -3.92 -2.65 -1.092705 0 +2.0000
iter: 187 00:43:23 -4.85 -2.38 -1.092700 0 +2.0000
iter: 188 00:43:35 -4.43 -2.41 -1.092678 0 +2.0000
iter: 189 00:43:46 -4.39 -2.49 -1.092646 0 +2.0000
iter: 190 00:43:58 -4.43 -2.56 -1.092692 0 +2.0000
iter: 191 00:44:09 -4.53 -2.51 -1.092686 0 +2.0000
iter: 192 00:44:21 -4.68 -2.58 -1.092639 0 +2.0000
iter: 193 00:44:32 -4.04 -2.59 -1.092650 0 +2.0000
iter: 194 00:44:44 -4.43 -2.47 -1.092658 0 +2.0000
iter: 195 00:44:55 -4.57 -2.57 -1.092678 0 +2.0000
iter: 196 00:45:07 -4.26 -2.48 -1.092694 0 +2.0000
iter: 197 00:45:18 -4.50 -2.57 -1.092627 0 +2.0000
iter: 198 00:45:30 -4.26 -2.49 -1.092685 0 +2.0000
iter: 199 00:45:41 -4.65 -2.51 -1.092724 0 +2.0000
iter: 200 00:45:53 -4.42 -2.54 -1.092752 0 +2.0000
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