Dear Rishi Rao
No, afaik there is no way to perform open shell tddft calculations
with turbo_lanczos.x or turbo_davidson.x. You may use an external tool
such as yambo, working on top of pw.x results, or a quantum chemistry
code for finite systems, there is plenty of them around.
HTH
Giuseppe
"Rao,Rishi" <[email protected]> ha scritto:
Dear Quantum espresso community,
I am trying to perform an turbo_davidson calculation on an open
shell system with a Si3H8 structure except with the middle Silicon
replaced with a Boron atom turning it into 2-BSi2H8. If I try and
run the calculation with nspin = 2 or noncolin = .true., the
turbo_davidson output posts this error message.
Error in routine lr_readin (1):
LSDA is not implemented
If no spin correction is used, the pw.x calculation output declares
that it needs smearing to work but if smearing is used the
turbo_davidson.x outputs this error message
Error in routine lr_readin (1):
turboTDDFT is not extended to metals
Is there any way to get TDDFT to work for this system or indeed any
open shell system? The total charge in this system is 0 and quantum
espresso version 6.2 is being used.
Sincerely,
Rishi Rao
University of Florida
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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