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General Questions and Answers / unexpected low running speed
« on: February 19, 2017, 06:03 »
Dear all,
I am a new user of ATK. I was testing the DFT calculation performed by ATK in comparison with that by VASP and CASTEP. My model is a nine atoms' simple supercell, sampled by 16 k points. I performed nonpolarized PBE single point calculation with SG15 basis set on 12 cores. The output of the log file stuck at the line "Calculating Nonlocal Part " for at least 10 min. Similar calculation by VASP or CASTEP on 12 cores takes only tens of seconds. Attachment is the log file for the calculation.
Thanks for providing some suggestions.
Best,
Li
I am a new user of ATK. I was testing the DFT calculation performed by ATK in comparison with that by VASP and CASTEP. My model is a nine atoms' simple supercell, sampled by 16 k points. I performed nonpolarized PBE single point calculation with SG15 basis set on 12 cores. The output of the log file stuck at the line "Calculating Nonlocal Part " for at least 10 min. Similar calculation by VASP or CASTEP on 12 cores takes only tens of seconds. Attachment is the log file for the calculation.
Thanks for providing some suggestions.
Best,
Li