[Re:01] parallel calculation

Posted on : June 29, 2016 (Wed) 22:28:22

by Administrator

Dear Brix,

(1) if the system is beta-FeSi2, it contains 2 types of Si and 2 types Fe. Therefore, you have to introduce Si1, Si2, Fe1, and Fe2 for correct calculation. Check carefully if your input is all right. If you atomic coordinates refer to the a,b,c or x,y,z axes, a,b,c or x,y,z should be attached to the values, otherwise the numbers are considered as just the cartesian coordinate. (2) Second, the system is rather large, start with bzqlty=0 (3 is specified in your output) and pmix=0.005~0.01. (3) After having attained considerable improvement of convergence (may be 20 iteration if pmix=0.01 is used), you may increase pmix. (4) It might be safer to always use "2nd" instead of "init". (5) The code is using OpenMP (thread parallel) and automatically detects the number of cores available. Check the number of threads that is output in the end of the output.