hi dear siesta user I attached my fdf to this e-mail when I run it with siesta just after a while my run will be stop and these are the last lines which I can see on terminal. siesta: k-grid: Number of k-points = 21 siesta: k-grid: Cutoff (effective) = 10.000 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 40 0 0 0.000 siesta: k-grid: 0 1 0 0.000 siesta: k-grid: 0 0 1 0.000 Naive supercell factors: 1 1 1
* Maximum dynamic memory allocated = 1 MB Fortran runtime error: ALLOCATE: Out of memory. siesta: ============================== Begin MD step = 1 ============================== outcoor: Atomic coordinates (Ang): 1.23000000 0.00000000 0.00000000 1 C 1 3.69000000 0.00000000 0.00000000 1 C 2 0.00000000 0.71000000 0.00000000 1 C 3 2.46000000 0.71000000 0.00000000 1 C 4 4.92000000 0.71000000 0.00000000 1 C 5 0.00000000 2.13000000 0.00000000 1 C 6 2.46000000 2.13000000 0.00000000 1 C 7 4.92000000 2.13000000 0.00000000 1 C 8 1.23000000 2.84000000 0.00000000 1 C 9 3.69000000 2.84000000 0.00000000 1 C 10 6.15000000 0.00000000 0.00000000 1 C 11 6.15000000 2.84000000 0.00000000 1 C 12 7.38000000 0.71000000 0.00000000 1 C 13 7.38000000 2.13000000 0.00000000 1 C 14 8.61000000 2.84000000 0.00000000 1 C 15 8.61000000 0.00000000 0.00000000 1 C 16 9.84000000 0.71000000 0.00000000 1 C 17 9.84000000 2.13000000 0.00000000 1 C 18 11.07000000 0.00000000 0.00000000 1 C 19 11.07000000 2.84000000 0.00000000 1 C 20 12.30000000 0.71000000 0.00000000 1 C 21 12.30000000 2.13000000 0.00000000 1 C 22 13.53000000 0.00000000 0.00000000 1 C 23 13.53000000 2.84000000 0.00000000 1 C 24 14.76000000 0.71000000 0.00000000 1 C 25 14.76000000 2.13000000 0.00000000 1 C 26 15.99000000 0.00000000 0.00000000 1 C 27 15.99000000 2.84000000 0.00000000 1 C 28 17.22000000 0.71000000 0.00000000 1 C 29 17.22000000 2.13000000 0.00000000 1 C 30 18.45000000 2.84000000 0.00000000 1 C 31 18.45000000 0.00000000 0.00000000 1 C 32 19.68000000 0.71000000 0.00000000 1 C 33 19.68000000 2.13000000 0.00000000 1 C 34 -0.94000000 0.16700000 0.00000000 2 H 35 1.23000000 -1.08700000 0.00000000 2 H 36 3.69000000 -1.08700000 0.00000000 2 H 37 6.15000000 -1.08700000 0.00000000 2 H 38 -0.94000000 2.67000000 0.00000000 2 H 39 1.23000000 3.93000000 0.00000000 2 H 40 3.69000000 3.93000000 0.00000000 2 H 41 8.61000000 -1.08700000 0.00000000 2 H 42 6.15000000 3.93000000 0.00000000 2 H 43 8.61000000 3.92700000 0.00000000 2 H 44 11.07000000 -1.08700000 0.00000000 2 H 45 11.07000000 3.92700000 0.00000000 2 H 46 13.53000000 3.92700000 0.00000000 2 H 47 13.53000000 -1.08700000 0.00000000 2 H 48 15.99000000 -1.08700000 0.00000000 2 H 49 15.99000000 3.92700000 0.00000000 2 H 50 18.45000000 -1.08700000 0.00000000 2 H 51 18.45000000 3.92700000 0.00000000 2 H 52 20.62000000 2.67000000 0.00000000 2 H 53 20.62000000 0.16700000 0.00000000 2 H 54 outcell: Unit cell vectors (Ang): 39.000000 0.000000 0.000000 0.000000 25.000000 0.000000 0.000000 0.000000 20.000000 outcell: Cell vector modules (Ang) : 39.000000 25.000000 20.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 19500.0000 InitMesh: MESH = 600 x 384 x 320 = 73728000 InitMesh: Mesh cutoff (required, used) = 650.000 652.055 Ry I can see the line which says "Fortran runtime error: ALLOCATE: Out of memory" does it stop the run. and does it mean I nead a faster computer with greater hard, or there is a problem with my fdf. I don`t know what I have to and what I have to change to get the right run. thank you.
zgnr8.fdf
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