[Pw_forum] linmin error#2
mutombo
mutombo at fzu.cz
Wed Jan 15 12:32:12 CET 2003
Hello,
Can someone tell me what is wrong? I am trying to relax a Si(111) slab .The
code stopped suddenly when searching for a next position. Below is a part of
the output file:
...
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00001129 0.20701935 -0.25959104
atom 2 type 1 force = -0.00030341 0.11931099 -0.27967793
atom 3 type 1 force = -0.00424617 0.04599481 -25.20392513
atom 4 type 1 force = 0.00114704 -0.19525276 24.40961533
atom 5 type 1 force = 0.00444265 -0.06459323 -0.00001344
atom 6 type 1 force = -0.00526230 0.05333743 0.04068551
atom 7 type 1 force = 0.00569425 0.02267289 -24.56861329
atom 8 type 1 force = 0.00297920 -0.00070163 25.18973657
atom 9 type 1 force = -0.00072625 -0.16743179 0.64279784
atom 10 type 2 force = -0.00371372 -0.02035606 0.02898557
Total force = 101.548839 Total SCF correction = 0.000638
searching for next position (pslinmin)...
Eold = -60.65963916
Etot = -40.45408960
DEold = -0.66033281
DEtot = -49.69400583
linmin: 3rd order interpolation
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from linmin : error # 2
unexpected error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Regards,
Pingo
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