[CP2K-user] [CP2K:16341] CELL_OPT was suspended?

[Yanyan Zhang]

Dear All

I would like to do CELL_OPT for testing Iridium element. But the 
optimization lasted only one step. Then CELL_OPT seemed to have been 
suspended. Could anybody help me check the problem?

The input and output files are attached.
The output file's last few lines:




















* Convergence check : Max. step size = 0.0054386256 Conv. limit for step 
size = 0.0030000000 Convergence in step size = NO RMS step size = 
0.0022203093 Conv. limit for RMS step = 0.0015000000 Convergence in RMS 
step = NO Max. gradient = 0.0039399858 Conv. limit for gradients = 
0.0004500000 Conv. for gradients = NO RMS gradient = 0.0016084922 Conv. 
limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure 
Deviation [bar] = -22059.3272696081 Pressure Tolerance [bar] = 
100.0000000000 Conv. for PRESSURE = 
NO-----------------------------------------------------------------------------OPTIMIZATION 
STEP: 2--------------------------*

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