Unable load output file generated by ORCA using easyspin 6.0.0_dev.51

[QW_Fan]

Hello everyone:
Recently, I practiced the epr calculation of hydroxyl radical present in the EasySpin offical website by orca 5.0.3, this work was normal termination. But when i loading the output file (hydroxyl_property.txt) using the easyspin 6.0.0_dev.51 in matlab R2017b , i suffered the following error. How can I solve this problem? Thank you in advance.

[Stefan Stoll]

Unfortunately, I can't read the error message.

Is the file on your path? What do you get with which hydroxyl_property.txt ?

[QW_Fan]

Hi! Dear Stoll, thank you for your reply.
The file hydroxyl_property.txt is in the directory E:\4-Data\15-EPR. The error message was changed into English, sorry for my careless. Could you help me solve this problem. Thanks a lot.
ps: The hydroxyl_property.txt is an output file generated by calculating EPR properties using ORCA according to the https://easyspin.org/easyspin/documentation/orca.html

[ykliao]

I think the problem is that in

Code: Select all

orca2easyspin_proptxt

at line 123 is written

Code: Select all

if ~all(A_vecs==0,'all')

. And the use of

Code: Select all

all(A, 'all')

is only available for Matlab R2018b and later. So you should get a later version of Matlab.

matlab_allfunction.PNG (104.49 KiB) Viewed 11836 times

[Stefan Stoll]

Thanks for locating this problem! We will revert to syntax that is supported by older MATLAB versions.