Dear sf kshp,
Without further related information, it might seem difficult to
make determination. I could only guess it is caused by lack of memory.
Do you have enough memory or some kind of memory usage limitation in
your system? 45 Ang box and 300 Ry MeshCutoff is not small, I guess
your system need at lease 3GB memory if you run in serial mode, So you
could compile siesta in 64 bit mode.
"further related information" includes: Siesta version, compiler
version, compiling options, parallel or serial, program's output about
error, etc.
Best wishes,
Kuilin
On 5/24/12, sf kshp <[email protected]> wrote:
> Dear Siesta Users,
> as I increase meshcutoff allocate error was ocured, and the system under
> compute is not a large system(include diphenile+methyl) any help will be
> appreciate
> Best S.F
>
> # Created by GDIS version 0.90.0
> #
>
> SystemLabel 2b-methyl-300
>
> NumberOfAtoms 25
>
> NumberOfSpecies 2
> %block ChemicalSpeciesLabel
> 1 6 C
> 2 1 H
> %endblock ChemicalSpeciesLabel
>
> AtomicCoordinatesFormat NotScaledCartesianAng
> %block AtomicCoordinatesAndAtomicSpecies
> -0.634440000 1.108420000 -0.052610000 1
> 0.756100000 1.215000000 0.098510000 1
> 1.539610000 0.072890000 0.177750000 1
> 0.931550000 -1.172340000 0.105320000 1
> -0.458800000 -1.270840000 -0.046640000 1
> -1.294930000 -0.136410000 -0.131180000 1
> -2.784290000 -0.247880000 -0.293550000 1
> -3.442490000 -1.493110000 -0.359980000 1
> -4.830980000 -1.601290000 -0.512220000 1
> -5.616270000 -0.460220000 -0.602460000 1
> -5.017630000 0.796420000 -0.540710000 1
> -3.620420000 0.887160000 -0.389980000 1
> -1.181090000 2.043800000 -0.105930000 2
> 1.218880000 2.196150000 0.153610000 2
> 2.617210000 0.152300000 0.295240000 2
> 1.533280000 -2.075220000 0.166100000 2
> -0.863330000 -2.276810000 -0.096790000 2
> -2.894840000 -2.427740000 -0.295110000 2
> -5.293710000 -2.583650000 -0.559510000 2
> -6.692850000 -0.555160000 -0.720460000 2
> -5.864670000 2.031340000 -0.639350000 1
> -3.199120000 1.886860000 -0.349810000 2
> -5.262900000 2.941930000 -0.552550000 2
> -6.607580000 2.044070000 0.164850000 2
> -6.378760000 2.059110000 -1.605460000 2
> %endblock AtomicCoordinatesAndAtomicSpecies
>
>
> #basis set defenition
> PAO.BasisType split
> PAO.BasisSize DZP
> PAO.SplitNorm 0.18
> PAO.EnergyShift 125 meV
>
> #structrul information
> LatticeConstant 45 Ang
> %block LatticeVectors
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
> %endblock LatticeVectors
>
>
> #solution method
> Harris_functional false
> SolutionMethod diagon
> XC.functional LDA
> XC.Authors PZ
> SpinPolarized false
>
> #convergence parameters
> MeshCutoff 300 Ry
> MaxSCFIterations 100
> DM.NumberPulay 5
> DM.MixingWeight 0.25
>
