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["sun jason" <jasonsun98@hotmail.com>]

I need help, with the same question as last email.

 

if I increase the nband just like toptic_1.in and toptic_2.in, I can only use 10*10*10 k-points, but the tutorial said that we should use at least 24*24*24, does it mean I cann't do this calculation for optic with abinit?

 

---

From:  jasonsun98@hotmail.com
Reply-To:  forum@abinit.org
To:  forum@abinit.org
Subject:  [abinit-forum] 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
>==============================================
>