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How to make the phonon band structures more accurate?


Chronological Thread 
  • From: hyello25@gmail.com
  • To: forum@abinit.org
  • Subject: How to make the phonon band structures more accurate?
  • Date: Thu, 30 Aug 2007 17:51:53 +0200

In RF2 lesson, when running the example, the input file sets ndset=10 using
ngkpt=4x4x4. But if i am not satisfied with the phonon band structures, what
can i do except set higher ecut and more stringent tol*** variables?

I want to do more accurate GS calculatio, so I tried to set :
ngkpt1 6 6 6
ngkpt2 6 6 6
ngkpt3 6 6 6
ngkpt 4 4 4
but the program failed when the 4th process starting? Why?
Does that mean the GS calculation should have the same 'ngkpt', consistent
with phonon band structures calculation?

Can anyone get me some help??

----- Another problem troubled me a lot:
When i follow the steps after 'tutorial on analysis tools', error appeared
in during installing the ElecStruc_OpenDX:

cc -L/export/home/qgr/program/dx/lib_linux -o AddSticks userAddSticks.o
AddSticks.o -fPIC -shared
/usr/bin/ld: userAddSticks.o: relocation R_X86_64_32S against `a local
symbol' can not be used when making a shared object; recompile with -fPIC
userAddSticks.o: could not read symbols: Bad value
collect2: ld returned 1 exit status
make: *** [AddSticks] Error 1

Thanks in advance~!



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