[Pw_forum] A problem with average.x
m_pazoki at physics.sharif.edu
Thu Apr 21 13:04:47 CEST 2011
Dear Pwscf users
I have a problem in using average.x,
after DFT ground state calculations i use pp.x for saving the V_bare + V_H
potential in "fermipot.dat" file.
I want to use average.x for average the data saved in the file for obtaining
the fermi level(follow the instruction of work_FCT example of espresso)
i use the following input file for average.in:
where if i am not wrong,*55.809 is my lattice constant in bohr and i want to
get 500 data finally.
but the program average.x is steel running after two days for a 16
processor server and in .out file i see:
Reading header from file fermirefpot.dat
the cpu is fully engaged but the memory usage is 0%!
i think there is something wrong in my input file.*I try to change some
parameters like "3->2 or 1" and "500->1000 or 300" but the result is the
i would be really grateful *if you could help me,
Thanks indeed for your time and kindness
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