Hello,
I´m working with geometry optimization of phyllosilicates crystals in siesta,
and once the work have been running and made some steps always appears the next
error:
¿does anybody know how can I solve this?
Thank you.
* Maximum dynamic memory allocated = 277 MB
siesta: ==============================
Begin CG move = 78
==============================
outcell: Unit cell vectors (Ang):
10.706000 0.000000 0.000000
0.000000 18.546000 0.000000
-1.819646 0.000000 13.493863
outcell: Cell vector modules (Ang) : 10.706000 18.546000 13.616000
outcell: Cell angles (23,13,12) (deg): 90.0000 97.6800 90.0000
outcell: Cell volume (Ang**3) : 2679.2535
New_DM. Step: 79
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -54741.9969 -54741.5352 -54741.5352 0.0585 -1.6095
siesta: 2 -54742.0771 -54741.8458 -54741.8458 0.0213 -1.4414
siesta: 3 -54741.9363 -54741.8303 -54741.8303 0.0096 -1.5385
netCDF error: NetCDF: Index exceeds dimension bound
ERROR STOP from Node: 0
14 additional processes aborted (not shown)
