[Pw_forum] QE pw-gpu help

薛诗川 nudt.xueshichuan at gmail.com
Fri Mar 21 13:35:22 CET 2014

To sum up:
there are some parameters that i can adjust to help the convergence process.
1.   etot_conv_thr , forc_conv_thr .
      they are threshold values. so if they are larger, the process is easy
to converge?
2.   ecutwfc, ecutrho
      they are cutoff values. what are their functions? is it better when
they are smaller?
3.   electron_maxstep
      it means the max number of iteration. 100 is enough.
4.   conv_thr
      what does this mean?is it the same with  etot_conv_thr ,
forc_conv_thr, the larger the faster to stop?
5.    npool

and dear pro, i am a freshman actually. and i don't know the detail of its
calculation, or to say i don't need to know the details but i should have a
fundamental understanding of its calculation. i should have known about its
physic principles, its heaviest calculation part so i can change these
important values to make it faster.

looking forward to your reply.
thank u again.

2014-03-21 17:17 GMT+08:00 薛诗川 <nudt.xueshichuan at gmail.com>:

> Thank you very very much for your reply.
> i still have some problems.
> i have tested an input file from "espresso-4.3.2-examples.tar" which
> contains a lot of input files and ref files.Specifically, i tested the
> following input file with my pw-gpu.x/
> however it still ran a long time without an ending so i killed it.
> but when i check the ref file, i found that test time is only a few
> seconds?!
> i am totally confused? is the test machine's performance so good?
> here is my test file and ref file:
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