Dear Mohamed,
you could try to run turbo_lanczos with
pseudo_hermitian =.false.
attention that it is twice slower.
best regards,
Oscar Baseggio
Il 2019-04-21 15:29 Mohamed Ahmed Abd-Elati ha scritto:
Dear developers and users
I am trying to calculate absorption coefficient for graphene flake, I
am faced the following error during turbo_lanczos step
Lanczos iteration: 16 Pol:1
lr_apply_liouvillian: applying interaction: normal
alpha(00000016)= 0.000000
Error: Beta is negative: -0.180579895085004E+04
!!!WARNING!!! The pseudo-Hermitian Lanczos algorithm is
stopping...
Try to use the non-Hermitian Lanczos algorithm.
Although, I am calculated all steps for Benzene without any problems.
Also two files created named evc1_1.dat and evc1_2.dat
Thanks
MOHAMMED A. ABDELATI
_Assistant Lecturer_
Laser Applications in Metrology Photochemistry and Agriculture (LAMPA)
Department, National Institute of Laser Enhanced Sciences (NILES),
Cairo University, Giza, Egypt.
Mobile +20 1009752922
Home +201152605076
E-mail [email protected]
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Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
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