[Pw_forum] TDDFT with turbo_lanczos.x

henry odhiambo henod2001 at yahoo.com
Thu Jul 19 14:36:54 CEST 2012


Hello users,
 
I am calculating the absorption spetrum. If I run the code turbo_lanczos.x after performing the ground state scf, the calculation stops and I get the error message bellow:
 
*********************************************************************************
from orthogonalize:     error  #   1
degauss with gamma point algorithm
*********************************************************************************
 
Could any one help. 
 
Thank you.
 
Henry Otunga
Dept. of Physics
Maseno University
Kenya
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