[gpaw-users] Problems with converging a molecule in a high spin state
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Sun Jan 20 21:18:52 CET 2013
Hi,
On 01/17/13 01:11, Keld Lundgaard wrote:
> Dear GPAW-users
>
>
> I am having problems with converging high state system, so I would
> like to hear if this is something other people have found solutions to
> or that it is not something that GPAW is capable of.
such systems will be tricky in probably any DFT program.
I managed to converge it with the new Sc setup, still not with the old one.
I got 2.4 eV for dissociation energy of singlet and 0.7 of triplet. The
triplet has half occupied homo.
The dissociation energy for the triplet one is far from the article you
are probably trying to reproduce:
doi:10.1063/1.3489110
distance | dissociation energy
singlet 1.760 2.59 eV
triplet 1.844 2.33
doi:10.1063/1.2162161
singlet 60.5 * kcal / mol = 2.62
I would recommend to verify the triplet result with NWchem.
Check also if doi:10.1063/1.3489110 provides any further details
about the electronic state of triplet ScH they got.
Best regards,
Marcin
>
> Best regards
>
> Keld Lundgaard
> PhD Student at CAMD, DTU, visitor at SUNCAT, SLAC
>
>
> *Below the problem is illustrated:*
>
> To illustrates how it will not converge:
> iter: 39 16:06:22 -1.3 -2.2 -1.911203 0 4 +3.0000
> iter: 40 16:06:25 -0.8 -1.9 -1.839254 0 4 +3.0000
> iter: 41 16:06:28 -0.3 -1.6 -1.520076 0 5 +3.0000
> iter: 42 16:06:31 +0.3 -1.5 -0.797068 0 5 +3.0000
> iter: 43 16:06:35 +0.3 -1.4 -0.021212 0 5 +3.0000
> iter: 44 16:06:38 +0.1 -1.4 0.478514 0 5 +3.0000
> iter: 45 16:06:41 +0.1 -1.4 0.848129 0 6 +3.0000
> iter: 46 16:06:44 -0.2 -1.4 0.907136 0 7 +3.0000
> iter: 47 16:06:47 +0.1 -1.3 1.309572 0 7 +3.0000
> iter: 48 16:06:51 -0.1 -1.4 0.984924 0 7 +3.0000
> iter: 49 16:06:54 -0.3 -1.4 0.291408 0 8 +3.0000
> iter: 50 16:06:58 +0.5 -1.5 -1.285408 0 8 +3.0000
> iter: 51 16:07:01 +0.0 -1.7 -1.476658 0 7 +3.0000
> iter: 52 16:07:04 +0.3 -1.4 -0.754970 0 7 +3.0000
> iter: 53 16:07:07 +0.0 -1.5 -0.415069 0 5 +3.0000
> iter: 54 16:07:10 -0.3 -1.5 -0.261194 0 6 +3.0000
> iter: 55 16:07:14 -0.1 -1.5 0.201020 0 6 +3.0000
> iter: 56 16:07:17 +0.2 -1.4 -0.816876 0 8 +3.0000
> iter: 57 16:07:20 -0.4 -1.8 -1.396651 0 6 +3.0000
>
>
> *Script*
> from ase import Atoms
> from gpaw.cluster import Cluster
> from gpaw import GPAW, FermiDirac, MixerSum
>
> h =.2
> functional = 'PBE' #'PBE' #
> Hubmode = 'noHubU'#'U0_3d'
> molecule_name = 'ScH'#'ScH'
> tot_mag = 3
> spinpol=1
>
> data_mol={'symbols':molecule_name,
> 'positions': ([
> [ 0., 0., 0.],
> [ 0., 0., 1.775],
> ]),
> 'magmoms':[0.,0.]
> }
>
> s = Cluster(Atoms(
> data_mol['symbols'],
> positions=data_mol['positions'],
> magmoms=data_mol['magmoms'])
> )
> s.set_initial_magnetic_moments([tot_mag,0])
> s.minimal_box(4.,h=h)
>
> c = GPAW(h=h,
> kpts = (1,1,1),
> occupations=FermiDirac(
> width=0.0,
> fixmagmom=True
> ),
> convergence = {'energy': 1.0e-3, # eV / electron
> 'density': 5.0e-4,
> 'eigenstates': 1.0e-5, # eV^2 / electron
> 'bands': 'occupied'
> },
> stencils=(4, 3),
> mixer = MixerSum(0.1,5,100),
> nbands = -40,
> spinpol=spinpol,
> maxiter = 1000,
> xc = functional,
> )
>
> s.set_calculator(c)
> s.get_potential_energy()
>
>
> _______________________________________________
> gpaw-users mailing list
> gpaw-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
--
***********************************
Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk
***********************************
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Warning: no access to tty (Bad file descriptor).
Thus no job control in this shell.
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.1.9759:9784M
|___|_|
User: dulak at a128.dcsc.fysik.dtu.dk
Date: Sun Jan 20 19:26:08 2013
Arch: x86_64
Pid: 21007
Dir: /home/niflheim/dulak/fedora16/gpaw/gpaw
ase: /home/niflheim/dulak/fedora16/ase/ase (version 3.6.1.2771:2810M)
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 (version 1.3.0)
units: Angstrom and eV
cores: 8
Extra parameters: {'fprojectors': 1}
**NOTE**: please start using occupations=FermiDirac(width, fixmagmom=True).
Memory estimate
---------------
Process memory now: 27.97 MiB
Calculator 221.07 MiB
Density 65.61 MiB
Arrays 59.35 MiB
Localized functions 2.95 MiB
Mixer 3.31 MiB
Hamiltonian 77.21 MiB
Arrays 44.10 MiB
XC 0.00 MiB
Poisson 32.92 MiB
vbar 0.19 MiB
Wavefunctions 78.24 MiB
Arrays psit_nG 23.18 MiB
Eigensolver 31.46 MiB
Projectors 0.42 MiB
Overlap op 23.18 MiB
Positions:
0 Sc 7.0050 7.0100 7.0930
1 H 7.0050 7.0100 8.9370
.---------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | |
| | |
| | H |
| | |
| | |
| | Sc |
| | |
| | |
| | |
| .---------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*---------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 14.010000 0.000000 0.000000 92 0.1523
2. axis: no 0.000000 14.020000 0.000000 92 0.1524
3. axis: no 0.000000 0.000000 16.030000 108 0.1484
Sc-setup:
name : Scandium
id : 9182747e73e33f9338b970fa96a64975
Z : 21
valence: 11
core : 10
charge : 0.0
file : /opt/campos-gpaw-setups/0.9.9672-1.el5.fys/Sc.PBE.gz
cutoffs: 1.23(comp), 2.14(filt), 1.08(core), lmax=2
valence states:
energy radius
3s(2) -55.031 1.228
4s(2) -4.183 1.228
3p(6) -33.625 1.281
4p(0) -1.467 1.281
3d(1) -3.233 1.196
*d 23.979 1.196
Using partial waves for Sc as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /opt/campos-gpaw-setups/0.9.9672-1.el5.fys/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
Using the PBE Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 3.000000)(fixed)
Total Charge: 0.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: cg
XC and Coulomb potentials evaluated on a 184*184*216 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 4 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Reference Energy: -20801.380645
Total number of cores used: 8
Parallelization over spin
Domain Decomposition: 1 x 2 x 2
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: 0.04
Pulay Mixing with 1 Old Densities
Damping of Long Wave Oscillations: 50
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: 2
Number of Atomic Orbitals: 14
Number of Bands in Calculation: 14
Bands to Converge: Occupied States Only
Number of Valence Electrons: 12
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 19:26:46 +1.9 -5.717535 0 66 +3.0000
iter: 2 19:26:48 +0.8 -5.894640 0 +3.0000
iter: 3 19:26:50 -0.3 -5.914926 0 +3.0000
iter: 4 19:27:06 +0.3 -0.7 -5.072037 0 24 +3.0000
iter: 5 19:27:24 +0.1 -0.7 -4.116528 0 26 +3.0000
iter: 6 19:27:41 +0.1 -0.8 -3.358063 0 26 +3.0000
iter: 7 19:27:58 +0.4 -0.8 -2.749922 0 25 +3.0000
iter: 8 19:28:14 -0.1 -0.8 -2.350178 0 24 +3.0000
iter: 9 19:28:29 -0.4 -0.9 -2.125223 0 21 +3.0000
iter: 10 19:28:43 -0.1 -1.0 -2.211341 0 20 +3.0000
iter: 11 19:28:56 -0.8 -1.1 -2.239247 0 13 +3.0000
iter: 12 19:29:07 +0.1 -1.2 -2.003991 0 12 +3.0000
iter: 13 19:29:17 -0.6 -1.2 -2.207627 0 9 +3.0000
iter: 14 19:29:28 -0.5 -1.2 -2.186288 0 9 +3.0000
iter: 15 19:29:37 -1.0 -1.2 -2.123454 0 8 +3.0000
iter: 16 19:29:47 -0.7 -1.2 -2.014664 0 7 +3.0000
iter: 17 19:29:56 -1.2 -1.3 -1.947347 0 7 +3.0000
iter: 18 19:30:05 -1.4 -1.3 -1.888650 0 6 +3.0000
iter: 19 19:30:14 -0.9 -1.3 -1.987939 0 6 +3.0000
iter: 20 19:30:22 -0.5 -1.3 -1.749004 0 6 +3.0000
iter: 21 19:30:31 +0.1 -1.3 -1.286700 0 6 +3.0000
iter: 22 19:30:40 -0.9 -1.3 -1.418172 0 6 +3.0000
iter: 23 19:30:49 -1.4 -1.3 -1.374578 0 7 +3.0000
iter: 24 19:30:58 -2.2 -1.4 -1.355921 0 7 +3.0000
iter: 25 19:31:07 -2.3 -1.4 -1.352382 0 7 +3.0000
iter: 26 19:31:17 -2.0 -1.4 -1.393270 0 7 +3.0000
iter: 27 19:31:26 -1.8 -1.4 -1.364980 0 7 +3.0000
iter: 28 19:31:35 -1.8 -1.4 -1.359120 0 7 +3.0000
iter: 29 19:31:45 -1.7 -1.4 -1.271046 0 8 +3.0000
iter: 30 19:31:54 -1.9 -1.4 -1.247960 0 7 +3.0000
iter: 31 19:32:04 -2.3 -1.5 -1.243130 0 8 +3.0000
iter: 32 19:32:14 -1.7 -1.5 -1.309339 0 8 +3.0000
iter: 33 19:32:23 -1.7 -1.5 -1.285962 0 7 +3.0000
iter: 34 19:32:33 -1.4 -1.5 -1.362023 0 8 +3.0000
iter: 35 19:32:42 -2.0 -1.5 -1.362978 0 7 +3.0000
iter: 36 19:32:51 -1.5 -1.6 -1.367942 0 7 +3.0000
iter: 37 19:33:01 -1.6 -1.6 -1.424638 0 7 +3.0000
iter: 38 19:33:10 -1.9 -1.6 -1.434093 0 7 +3.0000
iter: 39 19:33:19 -2.0 -1.6 -1.471189 0 7 +3.0000
iter: 40 19:33:29 -2.1 -1.6 -1.488445 0 7 +3.0000
iter: 41 19:33:38 -2.5 -1.6 -1.519239 0 7 +3.0000
iter: 42 19:33:47 -1.5 -1.7 -1.532360 0 6 +3.0000
iter: 43 19:33:56 -1.5 -1.7 -1.567771 0 6 +3.0000
iter: 44 19:34:05 -1.5 -1.7 -1.591893 0 6 +3.0000
iter: 45 19:34:14 -0.9 -1.7 -1.615775 0 6 +3.0000
iter: 46 19:34:23 -2.1 -1.7 -1.646616 0 6 +3.0000
iter: 47 19:34:32 -1.9 -1.8 -1.663987 0 6 +3.0000
iter: 48 19:34:41 -1.7 -1.8 -1.691397 0 6 +3.0000
iter: 49 19:34:50 -2.3 -1.8 -1.717847 0 5 +3.0000
iter: 50 19:34:58 -1.5 -1.8 -1.733141 0 5 +3.0000
iter: 51 19:35:07 -1.5 -1.8 -1.762090 0 5 +3.0000
iter: 52 19:35:15 -2.0 -1.8 -1.773906 0 5 +3.0000
iter: 53 19:35:24 -1.4 -1.9 -1.802039 0 5 +3.0000
iter: 54 19:35:32 -1.7 -1.9 -1.809695 0 5 +3.0000
iter: 55 19:35:41 -1.4 -1.9 -1.838010 0 5 +3.0000
iter: 56 19:35:49 -1.6 -1.9 -1.843543 0 4 +3.0000
iter: 57 19:35:58 -1.6 -1.9 -1.869597 0 5 +3.0000
iter: 58 19:36:05 -0.9 -2.0 -1.907335 0 4 +3.0000
iter: 59 19:36:13 -2.1 -2.0 -1.921968 0 4 +3.0000
iter: 60 19:36:22 -1.8 -2.0 -1.937961 0 4 +3.0000
iter: 61 19:36:30 -1.3 -2.0 -1.961758 0 4 +3.0000
iter: 62 19:36:38 -2.4 -2.0 -1.974880 0 4 +3.0000
iter: 63 19:36:46 -1.9 -2.1 -1.985671 0 4 +3.0000
iter: 64 19:36:54 -1.6 -2.1 -2.000739 0 4 +3.0000
iter: 65 19:37:03 -2.2 -2.1 -2.004976 0 4 +3.0000
iter: 66 19:37:11 -1.7 -2.1 -2.020552 0 4 +3.0000
iter: 67 19:37:19 -2.0 -2.1 -2.024097 0 3 +3.0000
iter: 68 19:37:27 -1.7 -2.1 -2.038941 0 4 +3.0000
iter: 69 19:37:35 -2.0 -2.2 -2.040622 0 3 +3.0000
iter: 70 19:37:42 -1.8 -2.2 -2.054183 0 3 +3.0000
iter: 71 19:37:50 -1.5 -2.2 -2.070295 0 3 +3.0000
iter: 72 19:37:58 -2.3 -2.2 -2.076219 0 3 +3.0000
iter: 73 19:38:05 -2.0 -2.2 -2.086350 0 3 +3.0000
iter: 74 19:38:13 -1.9 -2.3 -2.094377 0 3 +3.0000
iter: 75 19:38:20 -1.6 -2.3 -2.098846 0 3 +3.0000
iter: 76 19:38:28 -1.9 -2.3 -2.108014 0 3 +3.0000
iter: 77 19:38:36 -1.6 -2.3 -2.109274 0 3 +3.0000
iter: 78 19:38:43 -1.6 -2.3 -2.118517 0 3 +3.0000
iter: 79 19:38:51 -1.7 -2.3 -2.118986 0 3 +3.0000
iter: 80 19:38:59 -1.7 -2.4 -2.128135 0 3 +3.0000
iter: 81 19:39:06 -1.4 -2.3 -2.127795 0 3 +3.0000
iter: 82 19:39:14 -2.0 -2.4 -2.137837 0 3 +3.0000
iter: 83 19:39:21 -1.9 -2.4 -2.138487 0 3 +3.0000
iter: 84 19:39:29 -2.1 -2.4 -2.146647 0 3 +3.0000
iter: 85 19:39:37 -2.1 -2.4 -2.148781 0 3 +3.0000
iter: 86 19:39:44 -1.9 -2.5 -2.157171 0 3 +3.0000
iter: 87 19:39:52 -1.5 -2.5 -2.156684 0 3 +3.0000
iter: 88 19:39:59 -1.5 -2.5 -2.164828 0 3 +3.0000
iter: 89 19:40:07 -1.3 -2.5 -2.161786 0 3 +3.0000
iter: 90 19:40:14 -1.3 -2.5 -2.169386 0 3 +3.0000
iter: 91 19:40:22 -1.1 -2.4 -2.165302 0 3 +3.0000
iter: 92 19:40:30 -1.4 -2.5 -2.171390 0 3 +3.0000
iter: 93 19:40:37 -0.9 -2.4 -2.166354 0 3 +3.0000
iter: 94 19:40:44 -1.3 -2.5 -2.169325 0 3 +3.0000
iter: 95 19:40:52 -0.9 -2.3 -2.169925 0 3 +3.0000
iter: 96 19:41:00 -1.4 -2.5 -2.172787 0 3 +3.0000
iter: 97 19:41:07 -1.5 -2.4 -2.178645 0 3 +3.0000
iter: 98 19:41:14 -1.8 -2.6 -2.187073 0 2 +3.0000
iter: 99 19:41:21 -2.0 -2.6 -2.185729 0 2 +3.0000
iter: 100 19:41:28 -1.9 -2.7 -2.190051 0 2 +3.0000
iter: 101 19:41:35 -1.7 -2.6 -2.193648 0 2 +3.0000
iter: 102 19:41:43 -1.6 -2.7 -2.197414 0 2 +3.0000
iter: 103 19:41:50 -1.2 -2.6 -2.200059 0 3 +3.0000
iter: 104 19:41:57 -1.0 -2.5 -2.200654 0 3 +3.0000
iter: 105 19:42:05 -0.9 -2.4 -2.198436 0 3 +3.0000
iter: 106 19:42:12 -0.9 -2.3 -2.193119 0 3 +3.0000
iter: 107 19:42:20 -0.7 -2.2 -2.182567 0 3 +3.0000
iter: 108 19:42:27 -0.5 -2.1 -2.165496 0 3 +3.0000
iter: 109 19:42:35 -0.3 -1.9 -2.132424 0 4 +3.0000
iter: 110 19:42:43 -0.2 -1.8 -2.090800 0 4 +3.0000
iter: 111 19:42:51 +0.2 -1.7 -2.006002 0 4 +3.0000
iter: 112 19:42:58 +0.1 -1.6 -1.918524 0 4 +3.0000
iter: 113 19:43:07 +0.5 -1.5 -1.725501 0 5 +3.0000
iter: 114 19:43:15 +0.5 -1.5 -1.550308 0 5 +3.0000
iter: 115 19:43:24 +0.9 -1.4 -1.134959 0 6 +3.0000
iter: 116 19:43:32 +0.5 -1.5 -1.367281 0 5 +3.0000
iter: 117 19:43:41 +0.3 -1.4 -1.097914 0 5 +3.0000
iter: 118 19:43:50 +0.6 -1.4 -0.851704 0 6 +3.0000
iter: 119 19:43:59 +0.6 -1.3 -0.536567 0 6 +3.0000
iter: 120 19:44:08 +0.7 -1.3 0.072636 0 6 +3.0000
iter: 121 19:44:18 +1.0 -1.3 1.788584 0 7 +3.0000
iter: 122 19:44:27 +0.9 -1.2 3.443546 0 7 +3.0000
iter: 123 19:44:37 +1.0 -1.2 5.214827 0 8 +3.0000
iter: 124 19:44:47 +0.8 -1.2 5.752174 0 9 +3.0000
iter: 125 19:44:57 +0.2 -1.2 5.540735 0 9 +3.0000
iter: 126 19:45:07 +0.2 -1.2 5.359952 0 9 +3.0000
iter: 127 19:45:17 -0.6 -1.2 5.067695 0 8 +3.0000
iter: 128 19:45:27 -1.0 -1.2 4.792133 0 8 +3.0000
iter: 129 19:45:36 -0.8 -1.3 4.580145 0 7 +3.0000
iter: 130 19:45:46 -0.6 -1.3 4.266627 0 7 +3.0000
iter: 131 19:45:55 +0.5 -1.3 4.559243 0 7 +3.0000
iter: 132 19:46:05 +0.9 -1.3 3.396108 0 7 +3.0000
iter: 133 19:46:14 +0.3 -1.4 3.036325 0 6 +3.0000
iter: 134 19:46:22 +0.0 -1.4 2.522573 0 5 +3.0000
iter: 135 19:46:31 -0.3 -1.5 2.391645 0 5 +3.0000
iter: 136 19:46:39 +0.8 -1.5 1.877545 0 5 +3.0000
iter: 137 19:46:48 +0.8 -1.5 2.049044 0 5 +3.0000
iter: 138 19:46:57 +0.3 -1.5 1.599888 0 5 +3.0000
iter: 139 19:47:05 +0.6 -1.5 1.002322 0 5 +3.0000
iter: 140 19:47:14 +0.2 -1.6 0.671217 0 5 +3.0000
iter: 141 19:47:23 -0.2 -1.6 0.419231 0 5 +3.0000
iter: 142 19:47:31 -0.1 -1.6 0.530891 0 5 +3.0000
iter: 143 19:47:40 +0.9 -1.6 -0.041663 0 5 +3.0000
iter: 144 19:47:48 -0.2 -1.7 -0.199011 0 5 +3.0000
iter: 145 19:47:57 -0.1 -1.7 -0.380570 0 5 +3.0000
iter: 146 19:48:05 +0.6 -1.7 -0.062724 0 5 +3.0000
iter: 147 19:48:13 -0.3 -1.7 -0.214906 0 4 +3.0000
iter: 148 19:48:21 -0.2 -1.7 -0.529186 0 4 +3.0000
iter: 149 19:48:29 +0.2 -1.8 -0.812859 0 4 +3.0000
iter: 150 19:48:38 -0.5 -1.8 -0.877602 0 4 +3.0000
iter: 151 19:48:46 -0.4 -1.8 -1.006111 0 4 +3.0000
iter: 152 19:48:54 +0.6 -1.8 -1.179284 0 4 +3.0000
iter: 153 19:49:02 +0.3 -1.8 -1.205084 0 4 +3.0000
iter: 154 19:49:10 -0.5 -1.9 -1.303024 0 4 +3.0000
iter: 155 19:49:18 +0.4 -1.9 -1.341570 0 4 +3.0000
iter: 156 19:49:26 +0.1 -1.8 -1.390897 0 4 +3.0000
iter: 157 19:49:34 -0.6 -1.9 -1.458673 0 4 +3.0000
iter: 158 19:49:42 -0.4 -1.9 -1.537422 0 4 +3.0000
iter: 159 19:49:51 -0.2 -1.9 -1.565506 0 4 +3.0000
iter: 160 19:49:59 -0.8 -1.9 -1.595516 0 4 +3.0000
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iter: 439 20:25:06 -6.2 -3.2 -2.335136 0 2 +3.0000
iter: 440 20:25:13 -6.1 -3.2 -2.335142 0 2 +3.0000
iter: 441 20:25:21 -5.9 -3.3 -2.335150 0 2 +3.0000
iter: 442 20:25:29 -6.0 -3.3 -2.335157 0 2 +3.0000
iter: 443 20:25:37 -5.9 -3.4 -2.335164 0 2 +3.0000
iter: 444 20:25:44 -5.9 -3.5 -2.335174 0 1 +3.0000
iter: 445 20:25:52 -5.9 -3.5 -2.335185 0 1 +3.0000
iter: 446 20:25:59 -6.0 -3.6 -2.335196 0 1 +3.0000
iter: 447 20:26:07 -5.9 -3.7 -2.335206 0 1 +3.0000
iter: 448 20:26:14 -5.8 -3.8 -2.335216 0 1 +3.0000
iter: 449 20:26:22 -5.9 -3.8 -2.335225 0 1 +3.0000
iter: 450 20:26:29 -5.9 -3.8 -2.335233 0 1 +3.0000
iter: 451 20:26:36 -5.7 -3.7 -2.335239 0 1 +3.0000
iter: 452 20:26:43 -5.1 -3.6 -2.335245 0 1 +3.0000
iter: 453 20:26:51 -5.6 -3.5 -2.335215 0 2 +3.0000
iter: 454 20:26:58 -5.4 -3.6 -2.335239 0 1 +3.0000
iter: 455 20:27:06 -6.0 -3.5 -2.335212 0 2 +3.0000
iter: 456 20:27:13 -5.7 -3.6 -2.335233 0 1 +3.0000
iter: 457 20:27:21 -5.7 -3.5 -2.335211 0 2 +3.0000
iter: 458 20:27:28 -6.2 -3.6 -2.335224 0 1 +3.0000
iter: 459 20:27:36 -5.9 -3.6 -2.335221 0 1 +3.0000
iter: 460 20:27:43 -5.8 -3.6 -2.335224 0 1 +3.0000
iter: 461 20:27:51 -6.5 -3.5 -2.335206 0 2 +3.0000
iter: 462 20:27:58 -5.2 -3.5 -2.335217 0 1 +3.0000
iter: 463 20:28:06 -5.5 -3.3 -2.335206 0 2 +3.0000
iter: 464 20:28:13 -5.8 -3.5 -2.335213 0 1 +3.0000
iter: 465 20:28:21 -5.6 -3.4 -2.335199 0 2 +3.0000
iter: 466 20:28:28 -6.3 -3.4 -2.335198 0 2 +3.0000
iter: 467 20:28:36 -6.1 -3.4 -2.335197 0 2 +3.0000
iter: 468 20:28:44 -6.3 -3.4 -2.335194 0 2 +3.0000
iter: 469 20:28:51 -6.4 -3.4 -2.335204 0 1 +3.0000
iter: 470 20:28:59 -6.5 -3.5 -2.335194 0 2 +3.0000
iter: 471 20:29:06 -7.0 -3.5 -2.335201 0 1 +3.0000
iter: 472 20:29:14 -6.8 -3.5 -2.335193 0 2 +3.0000
iter: 473 20:29:21 -6.8 -3.5 -2.335198 0 1 +3.0000
iter: 474 20:29:28 -6.5 -3.5 -2.335196 0 1 +3.0000
iter: 475 20:29:36 -6.7 -3.5 -2.335197 0 1 +3.0000
iter: 476 20:29:43 -6.6 -3.6 -2.335194 0 1 +3.0000
iter: 477 20:29:50 -7.0 -3.6 -2.335191 0 1 +3.0000
iter: 478 20:29:58 -6.4 -3.6 -2.335192 0 1 +3.0000
iter: 479 20:30:05 -6.8 -3.7 -2.335188 0 1 +3.0000
iter: 480 20:30:13 -6.7 -3.7 -2.335185 0 1 +3.0000
iter: 481 20:30:20 -6.8 -3.8 -2.335182 0 1 +3.0000
iter: 482 20:30:27 -6.6 -3.8 -2.335181 0 1 +3.0000
iter: 483 20:30:35 -6.6 -3.9 -2.335178 0 1 +3.0000
iter: 484 20:30:42 -7.0 -3.9 -2.335176 0 1 +3.0000
iter: 485 20:30:50 -6.5 -3.9 -2.335174 0 1 +3.0000
iter: 486 20:30:57 -6.7 -4.0 -2.335172 0 1 +3.0000
iter: 487 20:31:04 -6.5 -4.0 -2.335171 0 1 +3.0000
iter: 488 20:31:12 -6.6 -4.0 -2.335169 0 1 +3.0000
iter: 489 20:31:19 -5.9 -3.9 -2.335167 0 1 +3.0000
iter: 490 20:31:26 -6.3 -3.8 -2.335163 0 1 +3.0000
iter: 491 20:31:33 -6.7 -3.9 -2.335167 0 1 +3.0000
iter: 492 20:31:40 -4.5 -3.9 -2.335160 0 1 +3.0000
iter: 493 20:31:48 -4.6 -3.3 -2.335172 0 2 +3.0000
iter: 494 20:31:54 -5.3 -3.8 -2.335164 0 1 +3.0000
iter: 495 20:32:01 -4.4 -3.6 -2.335142 0 1 +3.0000
iter: 496 20:32:09 -5.3 -3.3 -2.335158 0 2 +3.0000
iter: 497 20:32:17 -5.4 -3.3 -2.335157 0 2 +3.0000
iter: 498 20:32:24 -5.7 -3.3 -2.335155 0 2 +3.0000
iter: 499 20:32:32 -6.1 -3.3 -2.335155 0 2 +3.0000
iter: 500 20:32:40 -6.5 -3.3 -2.335158 0 2 +3.0000
iter: 501 20:32:48 -6.6 -3.3 -2.335160 0 2 +3.0000
iter: 502 20:32:56 -6.3 -3.3 -2.335163 0 2 +3.0000
iter: 503 20:33:04 -6.5 -3.4 -2.335167 0 2 +3.0000
iter: 504 20:33:11 -6.3 -3.4 -2.335161 0 1 +3.0000
iter: 505 20:33:19 -6.4 -3.5 -2.335173 0 2 +3.0000
iter: 506 20:33:26 -6.0 -3.5 -2.335174 0 1 +3.0000
iter: 507 20:33:33 -6.5 -3.6 -2.335181 0 1 +3.0000
iter: 508 20:33:40 -6.2 -3.7 -2.335187 0 1 +3.0000
iter: 509 20:33:48 -6.3 -3.8 -2.335194 0 1 +3.0000
iter: 510 20:33:55 -6.2 -3.8 -2.335200 0 1 +3.0000
iter: 511 20:34:02 -6.4 -3.9 -2.335207 0 1 +3.0000
iter: 512 20:34:09 -6.0 -4.0 -2.335212 0 1 +3.0000
iter: 513 20:34:17 -6.2 -4.0 -2.335218 0 1 +3.0000
iter: 514 20:34:24 -6.2 -3.9 -2.335221 0 1 +3.0000
iter: 515 20:34:31 -5.8 -3.9 -2.335226 0 1 +3.0000
iter: 516 20:34:38 -4.8 -3.8 -2.335224 0 1 +3.0000
iter: 517 20:34:46 -4.5 -3.8 -2.335186 0 1 +3.0000
iter: 518 20:34:53 -4.6 -3.4 -2.335183 0 2 +3.0000
iter: 519 20:35:01 -5.5 -4.0 -2.335191 0 1 +3.0000
iter: 520 20:35:08 -6.2 -4.0 -2.335197 0 1 +3.0000
iter: 521 20:35:15 -6.0 -4.0 -2.335201 0 1 +3.0000
iter: 522 20:35:22 -6.0 -4.0 -2.335206 0 1 +3.0000
iter: 523 20:35:30 -6.0 -3.9 -2.335213 0 1 +3.0000
iter: 524 20:35:37 -6.3 -3.8 -2.335216 0 1 +3.0000
iter: 525 20:35:45 -6.5 -3.8 -2.335220 0 1 +3.0000
iter: 526 20:35:52 -5.6 -3.7 -2.335221 0 1 +3.0000
iter: 527 20:35:59 -6.4 -3.6 -2.335228 0 1 +3.0000
iter: 528 20:36:06 -6.0 -3.6 -2.335226 0 1 +3.0000
iter: 529 20:36:13 -6.5 -3.6 -2.335228 0 1 +3.0000
iter: 530 20:36:21 -6.4 -3.6 -2.335226 0 1 +3.0000
iter: 531 20:36:28 -6.6 -3.6 -2.335222 0 1 +3.0000
iter: 532 20:36:35 -6.1 -3.6 -2.335221 0 1 +3.0000
iter: 533 20:36:42 -6.7 -3.5 -2.335222 0 1 +3.0000
iter: 534 20:36:50 -6.0 -3.5 -2.335220 0 1 +3.0000
iter: 535 20:36:57 -6.2 -3.5 -2.335203 0 2 +3.0000
iter: 536 20:37:04 -6.5 -3.6 -2.335209 0 1 +3.0000
iter: 537 20:37:12 -6.5 -3.5 -2.335211 0 1 +3.0000
iter: 538 20:37:19 -6.9 -3.5 -2.335211 0 1 +3.0000
iter: 539 20:37:26 -6.6 -3.6 -2.335209 0 1 +3.0000
iter: 540 20:37:34 -6.7 -3.5 -2.335207 0 1 +3.0000
iter: 541 20:37:41 -6.9 -3.6 -2.335205 0 1 +3.0000
iter: 542 20:37:48 -7.0 -3.6 -2.335203 0 1 +3.0000
iter: 543 20:37:56 -7.0 -3.6 -2.335200 0 1 +3.0000
iter: 544 20:38:03 -7.2 -3.7 -2.335198 0 1 +3.0000
iter: 545 20:38:10 -6.9 -3.7 -2.335197 0 1 +3.0000
iter: 546 20:38:17 -7.0 -3.7 -2.335194 0 1 +3.0000
iter: 547 20:38:25 -7.1 -3.8 -2.335192 0 1 +3.0000
iter: 548 20:38:32 -7.1 -3.8 -2.335189 0 1 +3.0000
iter: 549 20:38:39 -7.0 -3.8 -2.335188 0 1 +3.0000
iter: 550 20:38:47 -6.9 -3.9 -2.335186 0 1 +3.0000
iter: 551 20:38:54 -6.9 -3.9 -2.335184 0 1 +3.0000
iter: 552 20:39:01 -6.7 -4.0 -2.335182 0 1 +3.0000
iter: 553 20:39:09 -7.0 -4.0 -2.335181 0 1 +3.0000
iter: 554 20:39:16 -6.8 -4.0 -2.335179 0 1 +3.0000
iter: 555 20:39:24 -6.9 -4.0 -2.335178 0 1 +3.0000
iter: 556 20:39:31 -6.7 -4.1 -2.335177 0 1 +3.0000
iter: 557 20:39:39 -6.5 -4.0 -2.335176 0 1 +3.0000
iter: 558 20:39:46 -7.1 -4.0 -2.335174 0 1 +3.0000
iter: 559 20:39:53 -6.4 -4.0 -2.335174 0 1 +3.0000
iter: 560 20:40:00 -6.5 -4.1 -2.335179 0 1 +3.0000
iter: 561 20:40:07 -6.0 -4.0 -2.335185 0 1 +3.0000
iter: 562 20:40:15 -6.7 -4.1 -2.335182 0 1 +3.0000
iter: 563 20:40:22 -6.9 -4.1 -2.335181 0 1 +3.0000
iter: 564 20:40:29 -6.6 -4.1 -2.335183 0 1 +3.0000
iter: 565 20:40:37 -6.8 -4.1 -2.335181 0 1 +3.0000
iter: 566 20:40:44 -7.2 -4.0 -2.335180 0 1 +3.0000
iter: 567 20:40:52 -7.5 -4.0 -2.335180 0 1 +3.0000
------------------------------------
Converged After 567 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -20801.380645)
-------------------------
Kinetic: -1.805308
Potential: +5.766610
External: +0.000000
XC: -6.499962
Entropy (-ST): -0.000000
Local: +0.203480
-------------------------
Free Energy: -2.335180
Zero Kelvin: -2.335180
Fermi Levels: -2.41534, -6.16651
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -52.96354 1.00000 -51.88071 1.00000
1 -31.79241 1.00000 -30.80075 1.00000
2 -31.73808 1.00000 -30.67531 1.00000
3 -31.56600 1.00000 -30.28609 1.00000
4 -7.78358 1.00000 -6.16651 0.50000
5 -3.52692 1.00000 -1.93956 0.00000
6 -2.45302 1.00000 -1.06631 0.00000
7 -2.41534 0.50000 -0.94856 0.00000
8 -1.93600 0.00000 -0.81744 0.00000
9 -1.70917 0.00000 -0.67828 0.00000
10 -1.65964 0.00000 -0.43241 0.00000
11 -1.49645 0.00000 -0.15851 0.00000
12 -1.46589 0.00000 -0.09697 0.00000
13 0.12481 0.00000 0.56545 0.00000
Dipole Moment: [ 0.00699517 0.00423801 -0.06320894]
Total Magnetic Moment: 3.000000
Spin contamination: 0.074301 electrons
Local Magnetic Moments:
0 2.71167262862
1 0.288327371377
-2.33517958011
Memory usage: 484.59 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 34.588 0.451 0.0% |
Hamiltonian: 33.937 0.011 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 0.164 0.164 0.0% |
Hartree integrate/restrict: 0.092 0.092 0.0% |
Initialize Hamiltonian: 0.008 0.008 0.0% |
Poisson: 30.938 30.938 0.7% |
XC 3D grid: 2.711 2.711 0.1% |
vbar: 0.015 0.015 0.0% |
LCAO initialization: 0.200 0.161 0.0% |
LCAO eigensolver: 0.009 0.000 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.001 0.001 0.0% |
Orbital Layouts: 0.000 0.000 0.0% |
Potential matrix: 0.008 0.008 0.0% |
LCAO to grid: 0.021 0.021 0.0% |
Set positions (LCAO WFS): 0.008 0.007 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.001 0.001 0.0% |
SCF-cycle: 4448.787 9.441 0.2% |
CG: 1155.274 617.407 13.8% |-----|
Apply hamiltonian: 176.916 176.916 3.9% |-|
CG: orthonormalize: 360.952 212.148 4.7% |-|
CG: overlap: 148.701 148.701 3.3% ||
CG: overlap2: 0.102 0.102 0.0% |
Density: 137.762 0.013 0.0% |
Atomic density matrices: 0.011 0.011 0.0% |
Mix: 114.277 114.277 2.5% ||
Multipole moments: 3.368 3.368 0.1% |
Pseudo density: 20.093 20.078 0.4% |
Symmetrize density: 0.016 0.016 0.0% |
Hamiltonian: 2975.357 5.003 0.1% |
Atomic: 0.004 0.004 0.0% |
Communicate energies: 98.120 98.120 2.2% ||
Hartree integrate/restrict: 49.676 49.676 1.1% |
Poisson: 810.094 810.094 18.1% |------|
XC 3D grid: 2004.724 2004.724 44.7% |-----------------|
vbar: 7.736 7.736 0.2% |
Orthonormalize: 22.965 0.025 0.0% |
Band Layouts: 0.033 0.004 0.0% |
Inverse Cholesky: 0.029 0.029 0.0% |
calc_s_matrix: 8.795 8.795 0.2% |
projections: 1.624 1.624 0.0% |
rotate_psi: 12.488 12.488 0.3% |
Residuals: 10.896 10.896 0.2% |
Subspace diag: 137.091 0.058 0.0% |
Band Layouts: 0.116 0.012 0.0% |
Diagonalize: 0.092 0.092 0.0% |
Distribute results: 0.012 0.012 0.0% |
calc_h_matrix: 97.227 13.808 0.3% |
Apply hamiltonian: 83.419 83.419 1.9% ||
rotate_psi: 39.689 39.689 0.9% |
Other: 0.220 0.220 0.0% |
============================================================
Total: 4483.594 100.0%
============================================================
date: Sun Jan 20 20:40:52 2013
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.1.9759:9784M
|___|_|
User: dulak at a128.dcsc.fysik.dtu.dk
Date: Sun Jan 20 20:40:52 2013
Arch: x86_64
Pid: 21007
Dir: /home/niflheim/dulak/fedora16/gpaw/gpaw
ase: /home/niflheim/dulak/fedora16/ase/ase (version 3.6.1.2771:2810M)
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 (version 1.3.0)
units: Angstrom and eV
cores: 8
Extra parameters: {'fprojectors': 1}
**NOTE**: please start using occupations=FermiDirac(width, fixmagmom=True).
Memory estimate
---------------
Process memory now: 484.59 MiB
Calculator 97.81 MiB
Density 28.31 MiB
Arrays 21.92 MiB
Localized functions 1.48 MiB
Mixer 4.91 MiB
Hamiltonian 30.81 MiB
Arrays 14.34 MiB
XC 0.00 MiB
Poisson 16.37 MiB
vbar 0.10 MiB
Wavefunctions 38.69 MiB
Arrays psit_nG 11.46 MiB
Eigensolver 15.56 MiB
Projectors 0.21 MiB
Overlap op 11.47 MiB
Positions:
0 Sc 7.0050 7.0100 7.1350
1 H 7.0050 7.0100 8.8950
.---------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | |
| | |
| | H |
| | |
| | |
| | Sc |
| | |
| | |
| | |
| .---------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*---------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 14.010000 0.000000 0.000000 92 0.1523
2. axis: no 0.000000 14.020000 0.000000 92 0.1524
3. axis: no 0.000000 0.000000 16.030000 108 0.1484
Sc-setup:
name : Scandium
id : 9182747e73e33f9338b970fa96a64975
Z : 21
valence: 11
core : 10
charge : 0.0
file : /opt/campos-gpaw-setups/0.9.9672-1.el5.fys/Sc.PBE.gz
cutoffs: 1.23(comp), 2.14(filt), 1.08(core), lmax=2
valence states:
energy radius
3s(2) -55.031 1.228
4s(2) -4.183 1.228
3p(6) -33.625 1.281
4p(0) -1.467 1.281
3d(1) -3.233 1.196
*d 23.979 1.196
Using partial waves for Sc as LCAO basis
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /opt/campos-gpaw-setups/0.9.9672-1.el5.fys/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
Using the PBE Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: cg
XC and Coulomb potentials evaluated on a 184*184*216 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 4 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Reference Energy: -20801.380645
Total number of cores used: 8
Domain Decomposition: 2 x 2 x 2
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: 0.25
Pulay Mixing with 3 Old Densities
No Damping of Long Wave Oscillations
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: 2
Number of Atomic Orbitals: 14
Number of Bands in Calculation: 14
Bands to Converge: Occupied States Only
Number of Valence Electrons: 12
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson
iter: 1 20:41:10 +1.5 -5.012812 0 66
iter: 2 20:41:11 +0.9 -5.187640 0
iter: 3 20:41:12 +0.3 -5.215474 0
iter: 4 20:41:21 +0.3 -1.0 -4.340135 0 30
iter: 5 20:41:30 +0.2 -1.1 -4.045528 0 32
iter: 6 20:41:38 -0.0 -1.5 -4.057017 0 28
iter: 7 20:41:45 -0.2 -1.6 -4.031327 0 20
iter: 8 20:41:50 -0.6 -2.2 -4.037860 0 16
iter: 9 20:41:53 -1.6 -2.3 -4.037552 0 6
iter: 10 20:41:58 -2.5 -2.4 -4.037791 0 11
iter: 11 20:42:03 -3.0 -2.5 -4.038042 0 11
iter: 12 20:42:06 -3.4 -3.1 -4.037782 0 4
iter: 13 20:42:08 -3.3 -3.3 -4.037925 0 4
iter: 14 20:42:11 -4.6 -3.4 -4.038032 0 4
iter: 15 20:42:14 -4.9 -3.7 -4.037947 0 3
iter: 16 20:42:17 -5.0 -3.9 -4.037730 0 2
iter: 17 20:42:19 -5.4 -4.0 -4.037738 0 2
iter: 18 20:42:21 -5.8 -4.3 -4.037771 0 2
iter: 19 20:42:24 -6.8 -4.6 -4.037751 0 1
iter: 20 20:42:26 -6.8 -4.7 -4.037814 0 1
iter: 21 20:42:28 -7.1 -5.0 -4.037809 0 1
iter: 22 20:42:30 -7.5 -5.3 -4.037771 0 1
------------------------------------
Converged After 22 Iterations.
Energy Contributions Relative to Reference Atoms:(reference = -20801.380645)
-------------------------
Kinetic: -1.465849
Potential: +0.477848
External: +0.000000
XC: -3.217946
Entropy (-ST): -0.000000
Local: +0.168176
-------------------------
Free Energy: -4.037771
Zero Kelvin: -4.037771
Fermi Levels: -3.81149, -3.81149
Band Eigenvalues Occupancy
0 -55.36042 2.00000
1 -34.16558 2.00000
2 -34.16558 2.00000
3 -33.46641 2.00000
4 -6.80897 2.00000
5 -3.91469 2.00000
6 -3.70829 0.00000
7 -3.70790 0.00000
8 -3.28220 0.00000
9 -3.28220 0.00000
10 -2.39742 0.00000
11 -1.44587 0.00000
12 -1.44583 0.00000
13 1.53877 0.00000
Dipole Moment: [ 9.49537558e-07 1.46984721e-06 -3.59282839e-01]
-4.03777112725
Memory usage: 484.59 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 16.910 0.175 0.2% |
Hamiltonian: 16.546 0.001 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 0.076 0.076 0.1% |
Hartree integrate/restrict: 0.025 0.025 0.0% |
Initialize Hamiltonian: 0.005 0.005 0.0% |
Poisson: 15.697 15.697 16.0% |-----|
XC 3D grid: 0.736 0.736 0.8% |
vbar: 0.008 0.008 0.0% |
LCAO initialization: 0.188 0.164 0.2% |
LCAO eigensolver: 0.005 0.000 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.001 0.001 0.0% |
Orbital Layouts: 0.000 0.000 0.0% |
Potential matrix: 0.004 0.004 0.0% |
LCAO to grid: 0.010 0.010 0.0% |
Set positions (LCAO WFS): 0.009 0.008 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.001 0.001 0.0% |
SCF-cycle: 80.858 0.166 0.2% |
CG: 17.253 9.366 9.6% |---|
Apply hamiltonian: 2.736 2.736 2.8% ||
CG: orthonormalize: 5.152 3.053 3.1% ||
CG: overlap: 2.095 2.095 2.1% ||
CG: overlap2: 0.003 0.003 0.0% |
Density: 1.204 0.000 0.0% |
Atomic density matrices: 0.000 0.000 0.0% |
Mix: 1.008 1.008 1.0% |
Multipole moments: 0.022 0.022 0.0% |
Pseudo density: 0.173 0.173 0.2% |
Symmetrize density: 0.000 0.000 0.0% |
Hamiltonian: 58.805 0.016 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 1.445 1.445 1.5% ||
Hartree integrate/restrict: 0.470 0.470 0.5% |
Poisson: 42.627 42.627 43.6% |----------------|
XC 3D grid: 14.110 14.110 14.4% |-----|
vbar: 0.136 0.136 0.1% |
Orthonormalize: 0.576 0.001 0.0% |
Band Layouts: 0.001 0.000 0.0% |
Inverse Cholesky: 0.001 0.001 0.0% |
calc_s_matrix: 0.189 0.189 0.2% |
projections: 0.030 0.030 0.0% |
rotate_psi: 0.355 0.355 0.4% |
Residuals: 0.238 0.238 0.2% |
Subspace diag: 2.616 0.002 0.0% |
Band Layouts: 0.004 0.000 0.0% |
Diagonalize: 0.003 0.003 0.0% |
Distribute results: 0.000 0.000 0.0% |
calc_h_matrix: 1.832 0.260 0.3% |
Apply hamiltonian: 1.572 1.572 1.6% ||
rotate_psi: 0.778 0.778 0.8% |
Other: 0.037 0.037 0.0% |
============================================================
Total: 97.805 100.0%
============================================================
date: Sun Jan 20 20:42:30 2013
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.1.9759:9784M
|___|_|
User: dulak at a128.dcsc.fysik.dtu.dk
Date: Sun Jan 20 20:42:30 2013
Arch: x86_64
Pid: 21007
Dir: /home/niflheim/dulak/fedora16/gpaw/gpaw
ase: /home/niflheim/dulak/fedora16/ase/ase (version 3.6.1.2771:2810M)
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 (version 1.3.0)
units: Angstrom and eV
cores: 8
Extra parameters: {'fprojectors': 1}
**NOTE**: please start using occupations=FermiDirac(width, fixmagmom=True).
Memory estimate
---------------
Process memory now: 484.59 MiB
Calculator 189.57 MiB
Density 61.63 MiB
Arrays 50.46 MiB
Localized functions 2.73 MiB
Mixer 8.44 MiB
Hamiltonian 65.68 MiB
Arrays 37.50 MiB
XC 0.00 MiB
Poisson 28.00 MiB
vbar 0.18 MiB
Wavefunctions 62.26 MiB
Arrays psit_nG 18.28 MiB
Eigensolver 25.31 MiB
Projectors 0.40 MiB
Overlap op 18.28 MiB
Positions:
0 Sc 7.0050 7.0100 7.0150
.---------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | |
| | |
| | Sc |
| | |
| | |
| | |
| .---------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*---------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 14.010000 0.000000 0.000000 92 0.1523
2. axis: no 0.000000 14.020000 0.000000 92 0.1524
3. axis: no 0.000000 0.000000 14.030000 92 0.1525
Sc-setup:
name : Scandium
id : 9182747e73e33f9338b970fa96a64975
Z : 21
valence: 11
core : 10
charge : 0.0
file : /opt/campos-gpaw-setups/0.9.9672-1.el5.fys/Sc.PBE.gz
cutoffs: 1.23(comp), 2.14(filt), 1.08(core), lmax=2
valence states:
energy radius
3s(2) -55.031 1.228
4s(2) -4.183 1.228
3p(6) -33.625 1.281
4p(0) -1.467 1.281
3d(1) -3.233 1.196
*d 23.979 1.196
Using partial waves for Sc as LCAO basis
Using the PBE Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)(fixed)
Total Charge: 0.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: cg
XC and Coulomb potentials evaluated on a 184*184*184 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 4 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Reference Energy: -20788.890478
Total number of cores used: 8
Parallelization over spin
Domain Decomposition: 2 x 2 x 1
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: 0.25
Pulay Mixing with 3 Old Densities
No Damping of Long Wave Oscillations
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: 11
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:42:58 +1.8 -0.346337 0 60 +1.0000
iter: 2 20:42:59 +0.8 -0.431217 0 +1.0000
iter: 3 20:43:01 -0.3 -0.465091 0 +1.0000
iter: 4 20:43:15 -0.8 -1.6 -0.486224 0 25 +1.0000
iter: 5 20:43:33 -0.1 -1.7 -0.515157 0 35 +1.0000
iter: 6 20:43:47 -0.2 -2.1 -0.520446 0 24 +1.0000
iter: 7 20:44:00 -0.2 -2.0 -0.562909 0 23 +1.0000
iter: 8 20:44:12 -0.3 -1.7 -0.534153 0 18 +1.0000
iter: 9 20:44:24 -0.7 -1.8 -0.527402 0 20 +1.0000
iter: 10 20:44:38 +0.2 -1.9 -0.555768 0 23 +1.0000
iter: 11 20:44:51 -0.2 -1.9 -0.531495 0 22 +1.0000
iter: 12 20:45:02 -0.7 -2.2 -0.527929 0 17 +1.0000
iter: 13 20:45:09 -1.5 -2.7 -0.528545 0 4 +1.0000
iter: 14 20:45:16 -1.7 -2.7 -0.528718 0 7 +1.0000
iter: 15 20:45:22 -2.6 -2.9 -0.529251 0 3 +1.0000
iter: 16 20:45:29 -2.5 -2.8 -0.529841 0 4 +1.0000
iter: 17 20:45:36 -2.1 -2.9 -0.529206 0 6 +1.0000
iter: 18 20:45:43 -1.7 -2.7 -0.529497 0 8 +1.0000
iter: 19 20:45:50 -2.8 -3.6 -0.529695 0 3 +1.0000
iter: 20 20:45:56 -3.2 -3.3 -0.528972 0 3 +1.0000
iter: 21 20:46:02 -4.0 -3.2 -0.528999 0 2 +1.0000
iter: 22 20:46:08 -4.5 -3.2 -0.529636 0 4 +1.0000
iter: 23 20:46:15 -4.0 -3.1 -0.528714 0 4 +1.0000
iter: 24 20:46:22 -2.4 -3.3 -0.528699 0 7 +1.0000
iter: 25 20:46:28 -2.8 -3.1 -0.529717 0 5 +1.0000
iter: 26 20:46:34 -3.7 -3.6 -0.529848 0 3 +1.0000
iter: 27 20:46:40 -4.4 -4.3 -0.529907 0 1 +1.0000
iter: 28 20:46:45 -5.1 -4.3 -0.529150 0 1 +1.0000
iter: 29 20:46:51 -6.0 -4.3 -0.528981 0 1 +1.0000
iter: 30 20:46:56 -5.1 -4.4 -0.528821 0 2 +1.0000
iter: 31 20:47:02 -5.3 -4.2 -0.529406 0 2 +1.0000
iter: 32 20:47:07 -5.3 -4.6 -0.529410 0 2 +1.0000
iter: 33 20:47:13 -5.4 -4.5 -0.529048 0 2 +1.0000
iter: 34 20:47:18 -6.7 -5.3 -0.529064 0 1 +1.0000
iter: 35 20:47:24 -7.1 -5.3 -0.529163 0 1 +1.0000
iter: 36 20:47:29 -7.7 -5.3 -0.529189 0 1 +1.0000
------------------------------------
Converged After 36 Iterations.
Energy Contributions Relative to Reference Atom:(reference = -20788.890478)
-------------------------
Kinetic: -4.920318
Potential: +5.528640
External: +0.000000
XC: -1.329228
Entropy (-ST): -0.000000
Local: +0.191719
-------------------------
Free Energy: -0.529189
Zero Kelvin: -0.529189
Fermi Levels: -3.21922, -3.35684
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -54.68825 1.00000 -54.04070 1.00000
1 -33.48950 1.00000 -33.30473 1.00000
2 -33.20052 1.00000 -32.31747 1.00000
3 -33.20052 1.00000 -32.31746 1.00000
4 -4.16343 1.00000 -3.95112 1.00000
5 -3.47079 1.00000 -2.76256 0.00000
6 -2.96765 0.00000 -2.68696 0.00000
7 -2.96212 0.00000 -2.68695 0.00000
8 -2.96208 0.00000 -2.25548 0.00000
9 -2.60004 0.00000 -1.65431 0.00000
10 -1.47835 0.00000 -1.61965 0.00000
11 -1.47829 0.00000 -0.97405 0.00000
12 -1.20157 0.00000 -0.97397 0.00000
Dipole Moment: [ 1.31268812e-06 1.00173772e-06 -9.60727474e-07]
Total Magnetic Moment: 1.000000
Spin contamination: 0.324612 electrons
Local Magnetic Moments:
0 1.0
-0.529188512345
Memory usage: 484.59 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 26.013 0.259 0.1% |
Hamiltonian: 25.606 0.007 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 0.163 0.163 0.1% |
Hartree integrate/restrict: 0.062 0.062 0.0% |
Initialize Hamiltonian: 0.007 0.007 0.0% |
Poisson: 23.025 23.025 7.7% |--|
XC 3D grid: 2.328 2.328 0.8% |
vbar: 0.014 0.014 0.0% |
LCAO initialization: 0.148 0.122 0.0% |
LCAO eigensolver: 0.006 0.000 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.001 0.001 0.0% |
Orbital Layouts: 0.000 0.000 0.0% |
Potential matrix: 0.005 0.005 0.0% |
LCAO to grid: 0.013 0.013 0.0% |
Set positions (LCAO WFS): 0.007 0.006 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.001 0.001 0.0% |
SCF-cycle: 273.269 1.061 0.4% |
CG: 40.590 21.923 7.3% |--|
Apply hamiltonian: 6.130 6.130 2.0% ||
CG: orthonormalize: 12.537 6.924 2.3% ||
CG: overlap: 5.609 5.609 1.9% ||
CG: overlap2: 0.004 0.004 0.0% |
Density: 5.610 0.001 0.0% |
Atomic density matrices: 0.001 0.001 0.0% |
Mix: 4.452 4.452 1.5% ||
Multipole moments: 0.426 0.426 0.1% |
Pseudo density: 0.731 0.730 0.2% |
Symmetrize density: 0.001 0.001 0.0% |
Hamiltonian: 217.499 0.247 0.1% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 5.621 5.621 1.9% ||
Hartree integrate/restrict: 2.115 2.115 0.7% |
Poisson: 109.542 109.542 36.6% |--------------|
XC 3D grid: 99.555 99.555 33.2% |------------|
vbar: 0.419 0.419 0.1% |
Orthonormalize: 1.189 0.002 0.0% |
Band Layouts: 0.002 0.000 0.0% |
Inverse Cholesky: 0.002 0.002 0.0% |
calc_s_matrix: 0.495 0.495 0.2% |
projections: 0.058 0.058 0.0% |
rotate_psi: 0.632 0.632 0.2% |
Residuals: 0.556 0.556 0.2% |
Subspace diag: 6.764 0.004 0.0% |
Band Layouts: 0.008 0.001 0.0% |
Diagonalize: 0.006 0.006 0.0% |
Distribute results: 0.001 0.001 0.0% |
calc_h_matrix: 4.772 0.663 0.2% |
Apply hamiltonian: 4.108 4.108 1.4% ||
rotate_psi: 1.981 1.981 0.7% |
Other: 0.172 0.172 0.1% |
============================================================
Total: 299.454 100.0%
============================================================
date: Sun Jan 20 20:47:29 2013
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 0.9.1.9759:9784M
|___|_|
User: dulak at a128.dcsc.fysik.dtu.dk
Date: Sun Jan 20 20:47:29 2013
Arch: x86_64
Pid: 21007
Dir: /home/niflheim/dulak/fedora16/gpaw/gpaw
ase: /home/niflheim/dulak/fedora16/ase/ase (version 3.6.1.2771:2810M)
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 (version 1.3.0)
units: Angstrom and eV
cores: 8
Extra parameters: {'fprojectors': 1}
**NOTE**: please start using occupations=FermiDirac(width, fixmagmom=True).
Memory estimate
---------------
Process memory now: 484.59 MiB
Calculator 135.80 MiB
Density 59.04 MiB
Arrays 50.46 MiB
Localized functions 0.14 MiB
Mixer 8.44 MiB
Hamiltonian 65.51 MiB
Arrays 37.50 MiB
XC 0.00 MiB
Poisson 28.00 MiB
vbar 0.01 MiB
Wavefunctions 11.25 MiB
Arrays psit_nG 1.41 MiB
Eigensolver 8.44 MiB
Projectors 0.01 MiB
Overlap op 1.41 MiB
Positions:
0 H 7.0050 7.0100 7.0150
.---------------------------------.
/| |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
/ | |
* | |
| | |
| | |
| | |
| | H |
| | |
| | |
| | |
| .---------------------------------.
| / /
| / /
| / /
| / /
| / /
| / /
| / /
|/ /
*---------------------------------*
Unit Cell:
Periodic X Y Z Points Spacing
--------------------------------------------------------------------
1. axis: no 14.010000 0.000000 0.000000 92 0.1523
2. axis: no 0.000000 14.020000 0.000000 92 0.1524
3. axis: no 0.000000 0.000000 14.030000 92 0.1525
H-setup:
name : Hydrogen
id : d65de229564ff8ea4db303e23b6d1ecf
Z : 1
valence: 1
core : 0
charge : 0.0
file : /opt/campos-gpaw-setups/0.9.9672-1.el5.fys/H.PBE.gz
cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2
valence states:
energy radius
1s(1) -6.494 0.476
*s 20.717 0.476
*p 0.000 0.476
Using partial waves for H as LCAO basis
Using the PBE Exchange-Correlation Functional.
Spin-Polarized Calculation.
Magnetic Moment: (0.000000, 0.000000, 1.000000)(fixed)
Total Charge: 0.000000
Fermi Temperature: 0.000000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: cg
XC and Coulomb potentials evaluated on a 184*184*184 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 4 multi-grid levels
Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
Reference Energy: -12.490167
Total number of cores used: 8
Parallelization over spin
Domain Decomposition: 2 x 2 x 1
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: 0.25
Pulay Mixing with 3 Old Densities
No Damping of Long Wave Oscillations
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: 1
Number of Bands in Calculation: 1
Bands to Converge: Occupied States Only
Number of Valence Electrons: 1
log10-error: Total Iterations:
Time WFS Density Energy Fermi Poisson MagMom
iter: 1 20:47:46 +4.3 -1.116204 0 37 +1.0000
iter: 2 20:47:46 -0.8 -1.116789 0 +1.0000
iter: 3 20:47:46 -1.3 -1.116837 0 +1.0000
iter: 4 20:47:52 -1.1 -1.1 2.104752 0 6 +1.0000
iter: 5 20:48:00 -0.9 -1.2 -1.053721 0 14 +1.0000
iter: 6 20:48:06 -1.2 -1.4 -1.084866 0 7 +1.0000
iter: 7 20:48:10 -1.7 -2.3 -1.109277 0 4 +1.0000
iter: 8 20:48:15 -3.2 -2.9 -1.106056 0 3 +1.0000
iter: 9 20:48:19 -4.3 -2.9 -1.111008 0 3 +1.0000
iter: 10 20:48:23 -4.8 -3.2 -1.110192 0 2 +1.0000
iter: 11 20:48:27 -4.8 -3.1 -1.110429 0 3 +1.0000
iter: 12 20:48:31 -5.8 -3.5 -1.106701 0 2 +1.0000
iter: 13 20:48:34 -5.9 -4.1 -1.111693 0 1 +1.0000
iter: 14 20:48:37 -6.7 -4.4 -1.112084 0 1 +1.0000
iter: 15 20:48:41 -7.3 -4.6 -1.112072 0 1 +1.0000
iter: 16 20:48:44 -8.1 -5.0 -1.112155 0 1 +1.0000
------------------------------------
Converged After 16 Iterations.
Energy Contributions Relative to Reference Atom:(reference = -12.490167)
-------------------------
Kinetic: +1.326613
Potential: -0.912615
External: +0.000000
XC: -1.524186
Entropy (-ST): -0.000000
Local: -0.001968
-------------------------
Free Energy: -1.112155
Zero Kelvin: -1.112155
Up Down
Band Eigenvalues Occupancy Eigenvalues Occupancy
0 -7.59602 1.00000 1.69855 0.00000
Dipole Moment: [ -6.36432173e-12 -6.37101929e-12 -6.37348681e-12]
Total Magnetic Moment: 1.000000
Spin contamination: 0.000000 electrons
Local Magnetic Moments:
-1.11215520249
0 1.0
singlet: -2.39642741242
triplet: -0.693835865277
Memory usage: 484.59 MB
============================================================
Timing: incl. excl.
============================================================
Initialization: 16.883 0.163 0.2% |
Hamiltonian: 16.710 0.007 0.0% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 0.053 0.053 0.1% |
Hartree integrate/restrict: 0.062 0.062 0.1% |
Initialize Hamiltonian: 0.008 0.008 0.0% |
Poisson: 14.270 14.270 19.0% |-------|
XC 3D grid: 2.297 2.297 3.1% ||
vbar: 0.013 0.013 0.0% |
LCAO initialization: 0.009 0.008 0.0% |
LCAO eigensolver: 0.000 0.000 0.0% |
Atomic Hamiltonian: 0.000 0.000 0.0% |
Calculate projections: 0.000 0.000 0.0% |
Distribute overlap matrix: 0.000 0.000 0.0% |
Orbital Layouts: 0.000 0.000 0.0% |
Potential matrix: 0.000 0.000 0.0% |
LCAO to grid: 0.001 0.001 0.0% |
Set positions (LCAO WFS): 0.001 0.000 0.0% |
Basic WFS set positions: 0.000 0.000 0.0% |
Basis functions set positions: 0.000 0.000 0.0% |
TCI: Calculate S, T, P: 0.001 0.001 0.0% |
SCF-cycle: 58.152 0.057 0.1% |
CG: 1.319 0.915 1.2% |
Apply hamiltonian: 0.255 0.255 0.3% |
CG: orthonormalize: 0.149 0.132 0.2% |
CG: overlap: 0.016 0.016 0.0% |
CG: overlap2: 0.000 0.000 0.0% |
Density: 1.949 0.000 0.0% |
Atomic density matrices: 0.000 0.000 0.0% |
Mix: 1.731 1.731 2.3% ||
Multipole moments: 0.052 0.052 0.1% |
Pseudo density: 0.165 0.165 0.2% |
Symmetrize density: 0.000 0.000 0.0% |
Hamiltonian: 54.574 0.087 0.1% |
Atomic: 0.000 0.000 0.0% |
Communicate energies: 0.690 0.690 0.9% |
Hartree integrate/restrict: 0.854 0.854 1.1% |
Poisson: 18.743 18.743 24.9% |---------|
XC 3D grid: 34.032 34.032 45.3% |-----------------|
vbar: 0.167 0.167 0.2% |
Orthonormalize: 0.023 0.001 0.0% |
Band Layouts: 0.001 0.000 0.0% |
Inverse Cholesky: 0.001 0.001 0.0% |
calc_s_matrix: 0.009 0.009 0.0% |
projections: 0.001 0.001 0.0% |
rotate_psi: 0.012 0.012 0.0% |
Residuals: 0.018 0.018 0.0% |
Subspace diag: 0.213 0.001 0.0% |
Band Layouts: 0.001 0.000 0.0% |
Diagonalize: 0.000 0.000 0.0% |
Distribute results: 0.000 0.000 0.0% |
calc_h_matrix: 0.159 0.020 0.0% |
Apply hamiltonian: 0.139 0.139 0.2% |
rotate_psi: 0.052 0.052 0.1% |
Other: 0.144 0.144 0.2% |
============================================================
Total: 75.180 100.0%
============================================================
date: Sun Jan 20 20:48:44 2013
---------------------------------------
Running PBS batch system epilogue script
Job id: 980279.ymer.fysik.dtu.dk
Username: dulak
Groupname: campvip
Jobname: kelu_01
Sessionid: 20454
Resources limits: neednodes=1:ppn=8:xeon,nodes=1:ppn=8:xeon,walltime=13:00:00
Resources used: cput=11:00:01,mem=4003896kb,vmem=7202888kb,walltime=01:22:40
Queuename: long
Accounting:
This job has allocated the following 8 nodes:
a128 a128 a128 a128 a128 a128 a128 a128
Finished epilogue job 980279.ymer.fysik.dtu.dk for dulak
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