[CP2K-user] [CP2K:16342] Re: CELL_OPT was suspended?

[ma455...@gmail.com]

Hi 

I guess it is caused by the ELPA library. You can try adding "
PREFERRED_DIAG_LIBRARY 
<https://manual.cp2k.org/trunk/CP2K_INPUT/GLOBAL.html#PREFERRED_DIAG_LIBRARY> SL" 
in the global section.

Best,
Hongyang
在2021年12月7日星期二 UTC+11 13:52:31<yanya... at gmail.com> 写道：

> 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:
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> * 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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