[CP2K-user] [CP2K:16344] Re: CELL_OPT was suspended?

[Yanyan Zhang]

Hi Hongyang

Thank you very much.
You are right, it works. So does the ELPA library have some wrong? Shall I 
reinstall the ELPA library?

Best,
Yanyan

在2021年12月7日星期二 UTC+8 14:06:05<ma455... at gmail.com> 写道：

> 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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