Memory usage

Another issue that can important is the choice CPVector (say the vector length of you machine) and the number of k-points processed together during the calculation of the parameters. In the output you see the used value

                   =========================
= Numerical Integration =
=========================


TOTAL NR. OF POINTS 4738
BLOCK LENGTH 256 NR. OF BLOCKS 20 MAX. NR. OF SYMMETRY UNIQUE POINTS PER BLOCK 35 NR. OF K-POINTS PROCESSED TOGETHER IN BASPNT 5 NR. OF SYMMETRY OPERATORS (REAL SPACE) 48 SYMMETRY OPERATORS IN K-SPACE 48

If you want to change the default settings you should specify both CPVector and KGRPX. The optimal combination depends on the calculation and on the machine and bigger is not necessarily better. Example

CPVector 1024
KGRPX 3

 

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