On Mon, May 2, 2011 at 12:54 PM, Henrik Löfås <[email protected]>wrote:
> Hi,
>
> It is probably easier to locate the error if you send your SIESTA
> input/output files.
>
> Regards
> Henrik
>
>
> Hi
Here's my input file
And my run is getting aborted initially only after it says "dynamically
allocated 1198 MB"
saying .xv file not found
--
regards
deepak
3rd Year Under Graduate
Electronics Design and Manufacturing
IIIT (D&M),Kancheepuram
IIT Madras Campus,Chennai
# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------
# Set up lattice
vector_a = [10.0, 0.0, 0.0]*Angstrom
vector_b = [0.0, 22.9814956361, 0.0]*Angstrom
vector_c = [0.0, 0.0, 51.15096]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)
# Define elements
elements = [Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Hydrogen,
Hydrogen, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Hydrogen, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Hydrogen, Hydrogen, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Hydrogen, Hydrogen, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Hydrogen,
Hydrogen, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Hydrogen, Hydrogen, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen,
Hydrogen, Hydrogen, Hydrogen, Hydrogen, Hydrogen]
# Define coordinates
cartesian_coordinates = [[ 5. , 7.18399482, 3.55215 ],
[ 5. , 8.41449568, 2.84172 ],
[ 5. , 9.64499654, 3.55215 ],
[ 5. , 7.18399482, 0.71043 ],
[ 5. , 8.41449568, 1.42086 ],
[ 5. , 10.87549739, 2.84172 ],
[ 5. , 12.10599825, 3.55215 ],
[ 5. , 9.64499654, 0.71043 ],
[ 5. , 10.87549739, 1.42086 ],
[ 5. , 12.10599825, 0.71043 ],
[ 5. , 7.18399482, 7.81473 ],
[ 5. , 8.41449568, 7.1043 ],
[ 5. , 9.64499654, 7.81473 ],
[ 5. , 7.18399482, 4.97301 ],
[ 5. , 8.41449568, 5.68344 ],
[ 5. , 10.87549739, 7.1043 ],
[ 5. , 12.10599825, 7.81473 ],
[ 5. , 9.64499654, 4.97301 ],
[ 5. , 10.87549739, 5.68344 ],
[ 5. , 12.10599825, 4.97301 ],
[ 5. , 5.95349397, 11.36688 ],
[ 5. , 7.18399482, 12.07731 ],
[ 5. , 5.95349397, 9.94602 ],
[ 5. , 8.41449568, 11.36688 ],
[ 5. , 9.64499654, 12.07731 ],
[ 5. , 7.18399482, 9.23559 ],
[ 5. , 8.41449568, 9.94602 ],
[ 5. , 10.87549739, 11.36688 ],
[ 5. , 12.10599825, 12.07731 ],
[ 5. , 9.64499654, 9.23559 ],
[ 5. , 10.87549739, 9.94602 ],
[ 5. , 13.3364991 , 11.36688 ],
[ 5. , 14.56699996, 12.07731 ],
[ 5. , 12.10599825, 9.23559 ],
[ 5. , 13.3364991 , 9.94602 ],
[ 5. , 15.79750081, 11.36688 ],
[ 5. , 14.56699996, 9.23559 ],
[ 5. , 15.79750081, 9.94602 ],
[ 5. , 5. , 11.91738 ],
[ 5. , 5. , 9.39552 ],
[ 5. , 5.95349397, 15.62946 ],
[ 5. , 7.18399482, 16.33989 ],
[ 5. , 5.95349397, 14.2086 ],
[ 5. , 8.41449568, 15.62946 ],
[ 5. , 9.64499654, 16.33989 ],
[ 5. , 7.18399482, 13.49817 ],
[ 5. , 8.41449568, 14.2086 ],
[ 5. , 10.87549739, 15.62946 ],
[ 5. , 12.10599825, 16.33989 ],
[ 5. , 9.64499654, 13.49817 ],
[ 5. , 10.87549739, 14.2086 ],
[ 5. , 13.3364991 , 15.62946 ],
[ 5. , 14.56699996, 16.33989 ],
[ 5. , 12.10599825, 13.49817 ],
[ 5. , 13.3364991 , 14.2086 ],
[ 5. , 15.79750081, 15.62946 ],
[ 5. , 14.56699996, 13.49817 ],
[ 5. , 15.79750081, 14.2086 ],
[ 5. , 5. , 16.17996 ],
[ 5. , 5. , 13.6581 ],
[ 5. , 5.95349397, 19.89204 ],
[ 5. , 7.18399482, 20.60247 ],
[ 5. , 5.95349397, 18.47118 ],
[ 5. , 8.41449568, 19.89204 ],
[ 5. , 9.64499654, 20.60247 ],
[ 5. , 7.18399482, 17.76075 ],
[ 5. , 8.41449568, 18.47118 ],
[ 5. , 10.87549739, 19.89204 ],
[ 5. , 12.10599825, 20.60247 ],
[ 5. , 9.64499654, 17.76075 ],
[ 5. , 10.87549739, 18.47118 ],
[ 5. , 13.3364991 , 19.89204 ],
[ 5. , 14.56699996, 20.60247 ],
[ 5. , 12.10599825, 17.76075 ],
[ 5. , 13.3364991 , 18.47118 ],
[ 5. , 15.79750081, 19.89204 ],
[ 5. , 14.56699996, 17.76075 ],
[ 5. , 15.79750081, 18.47118 ],
[ 5. , 5. , 20.44254 ],
[ 5. , 5. , 17.92068 ],
[ 5. , 7.18399482, 24.86505 ],
[ 5. , 8.41449568, 24.15462 ],
[ 5. , 9.64499654, 24.86505 ],
[ 5. , 7.18399482, 22.02333 ],
[ 5. , 8.41449568, 22.73376 ],
[ 5. , 10.87549739, 24.15462 ],
[ 5. , 12.10599825, 24.86505 ],
[ 5. , 9.64499654, 22.02333 ],
[ 5. , 10.87549739, 22.73376 ],
[ 5. , 12.10599825, 22.02333 ],
[ 5. , 7.18399482, 29.12763 ],
[ 5. , 8.41449568, 28.4172 ],
[ 5. , 9.64499654, 29.12763 ],
[ 5. , 7.18399482, 26.28591 ],
[ 5. , 8.41449568, 26.99634 ],
[ 5. , 10.87549739, 28.4172 ],
[ 5. , 12.10599825, 29.12763 ],
[ 5. , 9.64499654, 26.28591 ],
[ 5. , 10.87549739, 26.99634 ],
[ 5. , 12.10599825, 26.28591 ],
[ 5. , 5.95349397, 32.67978 ],
[ 5. , 7.18399482, 33.39021 ],
[ 5. , 5.95349397, 31.25892 ],
[ 5. , 8.41449568, 32.67978 ],
[ 5. , 9.64499654, 33.39021 ],
[ 5. , 7.18399482, 30.54849 ],
[ 5. , 8.41449568, 31.25892 ],
[ 5. , 10.87549739, 32.67978 ],
[ 5. , 12.10599825, 33.39021 ],
[ 5. , 9.64499654, 30.54849 ],
[ 5. , 10.87549739, 31.25892 ],
[ 5. , 13.3364991 , 32.67978 ],
[ 5. , 14.56699996, 33.39021 ],
[ 5. , 12.10599825, 30.54849 ],
[ 5. , 13.3364991 , 31.25892 ],
[ 5. , 15.79750081, 32.67978 ],
[ 5. , 14.56699996, 30.54849 ],
[ 5. , 15.79750081, 31.25892 ],
[ 5. , 5. , 33.23028 ],
[ 5. , 5. , 30.70842 ],
[ 5. , 5.95349397, 36.94236 ],
[ 5. , 7.18399482, 37.65279 ],
[ 5. , 5.95349397, 35.5215 ],
[ 5. , 8.41449568, 36.94236 ],
[ 5. , 9.64499654, 37.65279 ],
[ 5. , 7.18399482, 34.81107 ],
[ 5. , 8.41449568, 35.5215 ],
[ 5. , 10.87549739, 36.94236 ],
[ 5. , 12.10599825, 37.65279 ],
[ 5. , 9.64499654, 34.81107 ],
[ 5. , 10.87549739, 35.5215 ],
[ 5. , 13.3364991 , 36.94236 ],
[ 5. , 14.56699996, 37.65279 ],
[ 5. , 12.10599825, 34.81107 ],
[ 5. , 13.3364991 , 35.5215 ],
[ 5. , 15.79750081, 36.94236 ],
[ 5. , 14.56699996, 34.81107 ],
[ 5. , 15.79750081, 35.5215 ],
[ 5. , 5. , 37.49286 ],
[ 5. , 5. , 34.971 ],
[ 5. , 5.95349397, 41.20494 ],
[ 5. , 7.18399482, 41.91537 ],
[ 5. , 5.95349397, 39.78408 ],
[ 5. , 8.41449568, 41.20494 ],
[ 5. , 9.64499654, 41.91537 ],
[ 5. , 7.18399482, 39.07365 ],
[ 5. , 8.41449568, 39.78408 ],
[ 5. , 10.87549739, 41.20494 ],
[ 5. , 12.10599825, 41.91537 ],
[ 5. , 9.64499654, 39.07365 ],
[ 5. , 10.87549739, 39.78408 ],
[ 5. , 13.3364991 , 41.20494 ],
[ 5. , 14.56699996, 41.91537 ],
[ 5. , 12.10599825, 39.07365 ],
[ 5. , 13.3364991 , 39.78408 ],
[ 5. , 15.79750081, 41.20494 ],
[ 5. , 14.56699996, 39.07365 ],
[ 5. , 15.79750081, 39.78408 ],
[ 5. , 5. , 41.75544 ],
[ 5. , 5. , 39.23358 ],
[ 5. , 7.18399482, 46.17795 ],
[ 5. , 8.41449568, 45.46752 ],
[ 5. , 9.64499654, 46.17795 ],
[ 5. , 7.18399482, 43.33623 ],
[ 5. , 8.41449568, 44.04666 ],
[ 5. , 10.87549739, 45.46752 ],
[ 5. , 12.10599825, 46.17795 ],
[ 5. , 9.64499654, 43.33623 ],
[ 5. , 10.87549739, 44.04666 ],
[ 5. , 12.10599825, 43.33623 ],
[ 5. , 7.18399482, 50.44053 ],
[ 5. , 8.41449568, 49.7301 ],
[ 5. , 9.64499654, 50.44053 ],
[ 5. , 7.18399482, 47.59881 ],
[ 5. , 8.41449568, 48.30924 ],
[ 5. , 10.87549739, 49.7301 ],
[ 5. , 12.10599825, 50.44053 ],
[ 5. , 9.64499654, 47.59881 ],
[ 5. , 10.87549739, 48.30924 ],
[ 5. , 12.10599825, 47.59881 ],
[ 5. , 6.23050085, 3.00165 ],
[ 5. , 6.23050085, 1.26093 ],
[ 5. , 13.05949222, 3.00165 ],
[ 5. , 13.05949222, 1.26093 ],
[ 5. , 6.23050085, 7.26423 ],
[ 5. , 6.23050085, 5.52351 ],
[ 5. , 13.05949222, 7.26423 ],
[ 5. , 13.05949222, 5.52351 ],
[ 5. , 16.75099478, 11.91738 ],
[ 5. , 14.56699997, 8.13459 ],
[ 5. , 16.75099478, 9.39552 ],
[ 5. , 16.75099478, 16.17996 ],
[ 5. , 16.75099478, 13.6581 ],
[ 5. , 14.56699997, 21.70347 ],
[ 5. , 16.75099478, 20.44254 ],
[ 5. , 16.75099478, 17.92068 ],
[ 5. , 6.23050085, 24.31455 ],
[ 5. , 6.23050085, 22.57383 ],
[ 5. , 13.05949222, 24.31455 ],
[ 5. , 13.05949222, 22.57383 ],
[ 5. , 6.23050085, 28.57713 ],
[ 5. , 6.23050085, 26.83641 ],
[ 5. , 13.05949222, 28.57713 ],
[ 5. , 13.05949222, 26.83641 ],
[ 5. , 16.75099478, 33.23028 ],
[ 5. , 14.56699997, 29.44749 ],
[ 5. , 16.75099478, 30.70842 ],
[ 5. , 16.75099478, 37.49286 ],
[ 5. , 16.75099478, 34.971 ],
[ 5. , 14.56699997, 43.01637 ],
[ 5. , 16.75099478, 41.75544 ],
[ 5. , 16.75099478, 39.23358 ],
[ 5. , 6.23050085, 45.62745 ],
[ 5. , 6.23050085, 43.88673 ],
[ 5. , 13.05949222, 45.62745 ],
[ 5. , 13.05949222, 43.88673 ],
[ 5. , 6.23050085, 49.89003 ],
[ 5. , 6.23050085, 48.14931 ],
[ 5. , 13.05949222, 49.89003 ],
[ 5. , 13.05949222, 48.14931 ]]*Angstrom
# Set up configuration
bulk_configuration = BulkConfiguration(
bravais_lattice=lattice,
elements=elements,
cartesian_coordinates=cartesian_coordinates
)
