[Pw_forum] TDDFT
fataneh bostan afroz
fbostanafroz at gmail.com
Sat May 2 16:20:50 CEST 2015
Dear
I have calculated TDDFT for super cell (96 atom) zno by turboTDDFT
when run turbo-lanczos .x
calculation is stop
this is output
Program turboTDDFT v.5.1.1 starts on 27Apr2015 at 10:53:55
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 24 processors
R & G space division: proc/nbgrp/npool/nimage = 24
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Zn.pbe-mt_fhi.UPF: wavefunction(s) 4p 4f renormalized
file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 847 847 210 76362 76362 9536
Max 848 848 212 76376 76376 9548
Sum 20351 20351 5079 1832875 1832875 229059
Tot 10176 10176 2540
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
Lanczos linear response spectrum calculation
Number of Lanczos iterations = 1500
Normal read
Gamma point algorithm
Finished reading wfc.
Finished exx setting.
pleas guide me
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