Request to fix this error

[GHULAM ABBAS]

Dear Professor CALYPSO, 

I hope this email finds you. I am Dr. Ghulam Abbas Postdoctoral Researcher at Korea University. First, I would like to appreciate as a CALYPSO user.  Your group has done a great job by implementing machine learning potential. 

Bug in the Latest release of CALYPSO: 

   

 I  found a bug in the latest release version of CALYPSO. I am doing structure prediction using calypso machine learning newly implemented feature. First, I have tried 26_Example as listed in the example folders. I found during structure optimization by employing GAP in the CONTCAR file it prints B atoms which is True. 

After that, I tried several test examples for various materials to make sure of my computer setup framework. As an example, I  tried Cu9O, AsC, and BiCuSeO structure prediction by employing the same computational setup by generating my own training dataset that I have attached below. I have some questions those are listed below:

1. In the "CuBiSeO"  case when I look in each directory calypso always replaces Cu with C, Se with S, and Bi with B. Here I have attached an example CONTCAR file. And complete my data file prediction can be shared directly to the developer. Please can you help how I can fix this problem using CALYPSO?  A similar problem I found in AsC, it prints the element name as A instead of As. What is my thinking, it does not recognize the second letter in element strings such as "Cu", ''Co', 'Se', 'Bi'. I will be very thankful if you can help me to fix this error. 

 written by GAP

 1.0
        2.9266250054        0.0000000000        0.0000000000
       -0.0000000000        2.9266250054        0.0000000000
       -0.0000000000       -0.0000000000        5.0660794786
    C    B    S
    O
    1    1    1
    1
Direct
        0.0000002718        0.0000000949        0.5003150821
        0.5000002918        0.5000000869        0.9996849179
        0.4999997282        0.4999999051        0.5003150821
        0.9999997082        0.9999999131        0.9996849179

As you can see in the above CONTCAR file Cu atoms are replaced by C, Bi atoms are replaced by B,

2.  In the "CuO"  case when I look in each directory calypso always replaces Cu with C. 

3.  What is the best way to choose the weight of Atoms for various species when we generate gap parameters? 

I will be very thankful to you if you please guide me on how I can solve all errors in my calculations. Have a nice day. 

Thanks,

Regards

Abbas

[296389682]

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