Re: calculation time for a small system ( No.1 ) 
 Date: 2020/03/08 08:24
 Name: T. Ozaki
 Hi,
In general, OpenMX seems to be slower than VASP for small systems with dense crystal structures, since OpenMX does not take account of computational reduction by symmertry.
I wonder that OpenMX might be faster than PW codes for systems with lowdimensional structures and sparse crystal structures.
Regards,
TO

Re: calculation time for a small system ( No.2 ) 
 Date: 2020/03/08 22:47
 Name: Yongsheng Zhang
 Thanks. That makes sense. I agree that OpenMX should be faster for the large lowsymmetry system. I am wondering why OpenMX does not include symmetries. This would widen the applications of the code?

Re: calculation time for a small system ( No.3 ) 
 Date: 2020/03/08 23:13
 Name: Yongsheng Zhang
 Dear Prof. Ozaki,
I just realize that I even did the tests using one Gammakpoint in OpenMX and VASP. In this case, the symmetry operation should have little effects on the computational time. Unfortunately, OpenMX is still slower than VASP. Is that due to the time in building or solving the symmetry dependent interatomic potentials in the two codes? Thanks
Yongsheng

Re: calculation time for a small system ( No.4 ) 
 Date: 2020/03/09 09:56
 Name: T. Ozaki
 Hi,
The elapsed time of each calculation is output in the standard output and the out file. So, you can figure out which part of calculation can be a timeconsuming part.
Regards,
TO
