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Re: [abinit-forum] restart from wave function for large systems


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  • From: DELAVEAU Muriel <muriel.delaveau@cea.fr>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] restart from wave function for large systems
  • Date: Tue, 01 Dec 2009 10:15:00 +0100
  • Organization: CEA-DAM

Could you give your complete data that doesnt work

Lingzhu Kong a e'crit :
Dear all,

I am restarting a calculation from wave function for a large system and got
the following
errors"
hdr_check: Wavefunction file is OK for direct restart of calculation
wfsinp: inside loop, init ikpt0,isppol0= 1 1
rwwf: ERROR -
Reading option of rwwf. Trying to read
a RF wf record of a wf file, unit= 1
gave iostat= 39. Your file is likely not correct.
Action: check your input wf file. "

Then I used cut3d to analyze the wf file and found
"npwarr= 2184721847218472185021847218502185021847"
while there should be space between numbers like " 21847 21847 ...."

If I somehow decrease npwarr such as using a small ecut, then the
restarted job runs OK. Clearly something overflows.

I looked into the code and saw in the hdr_io.F90 file
"write(unitfi, '(a,(10i5,8x))') ' npwarr=',hdr%npwarr(:)"
It seems that i5 is not long enough, which causes the above output of
"npwarr=" to
be continuous numbers without space in between. but it also seems that this writing format should only affect the formatted file writing, not the wave function file, right?
I got stuck.

Any suggestions how to fix it? Thanks!

Lingzhu








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