Error with the DFTB+ example (25)

[Sebastian Hutsch]

Hello all,

when running the DFTB+ example of USPEX v10.2 I get the following error when USPEX tries to read the relaxed structures from the DFTB output:

"""

In an assignment  A(:) = B, the number of elements in A and B must be the same.

Error in Reading (line 78)

Error in ReadJobs (line 27)

Error in LocalRelaxation (line 20)

Error in EA_300 (line 13)

Error in Start (line 52)

Error in USPEX (line 39)

MATLAB:subsassignnumelmismatch

"""

I thought this could maybe be a problem with backwards compatibility of the Matlab Runtime (I'm using 9.5), but the error also occurs with 9.1, while other ab-initio codes like VASP work fine without error. 

Is the example working for you or do you get a similar error?

Thank you and best regards

Sebastian

[Зэд Икс]

Hi,

1- You should use v91 not v95.

2- Make sure DFTB+ was finished successfully and all the files exist in the target CalcFold. If everything is fine and the problem is still there, then please attach your target CalcFold + INPUT.txt + Specific folder.

[Sebastian Hutsch]

Hello,

thank you for you respond.

1) I am pretty sure I am using v9.1, but just to be sure: echo $MCRROOT gives /usr/local/MATLAB/MATLAB_Runtime/ where MATLAB_Runtime/ is the folder containing v91. That should do the job, right?

    Other progams. like for example Vasp work perfectly fine.

2) The corresponding files are attached.

Thank you!

[Sebastian Hutsch]

Fixed with USPEX 10.3, thank you!

[Yang Huang QUB]

I faced definitely same error when I performed EX25.

I used USPEX 10.3 combine with dftb+ 18.2. I check the output of dftb that are similar with yours.

Could you tell me how you fix those errors?