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- From: jasonsun98@hotmail.com
- To: forum@abinit.org
- Subject: the k-points in optic calculation
- Date: Tue, 11 Oct 2005 12:00:45 +0200
Dear all,
I'm doing test of optic according to the Tutorial.
just like toptic_3.in and toptic_4.in.
when I set ngkpt 3*4, 3*8, 3*16, the optic ran propertly.
and when I set 3*24, the "abinip" results look right, but the "optic" cann't
run.
the message said that:
Segmentation fault
and the log file is like this:
--------------------------------------
Starting date : Mon 10 Oct 2005.
Please, give the name of the data file ...
The name of the data file is :
toptic_4.in
Please, give the name of the output file ...
The name of the output file is :
toptic_4.out
Please, give the root name for the (non)linear optical data output file ...
The root name of the output files is :
toptic_4
rprimd(bohr) = 0.00000 5.30000 5.30000
5.30000 0.00000 5.30000
5.30000 5.30000 0.00000
natom = 2
nkpt,mband = 27648 9
ecut = 2.00000 Ha
fermie = 0.00000 Ha 0.00000 eV
--------------------------------------
is 24*24*24 too large? my machine is a PC-cluster with 8 node (each node
contains 2*xeon 3.0 GHz cpu, 2GB memory)
any suggestion and comments would be appreciated.
==============================================
Jian SUN
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
==============================================
- the k-points in optic calculation, jasonsun98, 10/11/2005
- RE: [abinit-forum] the k-points in optic calculation, sun jason, 10/13/2005
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