Dear all, I have to run calculations on a rather big system: 35.9x35.9x71.8 bohr, 384 atoms, 1280 bands and few k-points (at most 6). I would like to parallelize the calculations on the bands but I am not familiar with this.
I have up to 50x12=600 procs at disposal. I envisage to use 144 procs and the following options for pw.x: -bands 12 -ntg 12 -ndiag 64 Would you say these are more or less adequate parameters ? Thank you for your help, Pascal -------------- next part -------------- A non-text attachment was scrubbed... Name: pascal_boulet.vcf Type: text/x-vcard Size: 413 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140526/c53ee45c/attachment.vcf
