| 4:54:43 AM PST - Thu, Feb 21st 2019 |
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Calculations work but produce imaginary modes.
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Hello again,
I think the timeout was caused by the immense I/O generated without the direct keyword in the input-file. I did not know that the memory specifications are per process and not per job.
We extensively tested your input on a range of structures. The calculations work with less CPU and full RAM of the nodes while reducing the RAM per process and empoying all of the CPUs per nodes does not work. However the example structure Sn14Gd_1Se (the original structure from above) and some of the other structures still generate imaginary modes. I uploaded the input and output of the calculations: https://ufile.io/39f8m
Thank you in advance,
best wishes
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