[Pw_forum] Re : Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

ystem is converging normally (keeping the restart_mode = from_scratch & without "smearing"). Can I compute the absorption spectra for a molecule having triplet ground state using turbo_davidson.x or turbo_lanczos.x ?? Thanks & regards, Prem Sen Ph.D. Student, IIT Bombay

Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

mixing_beta = 0.6, conv_thr = 1.0d-8 / CELL_PARAMETERS angstrom 15.0 0.0 0.0 0.0 15.0 0.0 0.0 0.0 15.0 ATOMIC_SPECIES C 12.01 C.pbe-rrkjus.UPF ATOMIC_POSITIONS (angstrom) C1.255833278 0.00000 0.0 C0.0

Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

s = .true., / *Turbo_spectrum.x:*_input prefix='C2', outdir="./tmp/", itermax0 = 410 itermax = 1 epsil=0.01 start=0.0d0 end=1.50d0 increment=0.001d0 ipol=4 / Thanks & regards, Prem Sen Ph.D. Student, IIT Bombay *,* Mumbai,India *.* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Learning TDDFT calculation in Atomic label (CH4 molecule) using turbo_lanczos.x and turbo_davidson.x

Dear All, I am a new user of QE and interested to calculate the optical absorption spectra in atomic level using TDDFT code. I have checked the ecut & ecutfock convergence and also relaxed the structure. I can understand so far what is going on. But when I am running turbo_lanczos.x