[Pw_forum] turboTDDFT with spin polarized system

Dear all, I have a very simple question. As far as I know, turbo TDDFT could not calculate currently spin polarized system. am I correct? Sincerely Sunghwan Choi Sunghwan Choi Ph.D candidate Computational Quantum Molecular Science Lab Department

[Pw_forum] turbo_lanczos.x returns error

prefix = 'Benzene', outdir = './out', restart_step = 250, restart = .false., / _control itermax = 1500, ipol = 4 / It should work. but I don't know why it does not work. I check there is enough space on the disk. If you have some pieces of advice, please let me know Sin

Re: [Pw_forum] Turbo TDDFT for a quantum dot

Dear Dario, Thank you for a kind reply. You mean that if it is converged without smearing option, then there is no problem on doing turboTDDF calculation. Am I correct? Sincerely, Sunghwan Choi Sunghwan Choi Ph.D candidate Computational Quantum Molecular

Re: [Pw_forum] absorption spectrum constant of turboTDDFT

nknown Unknown Could you help me? please do not hesitate to tell me if you have any clues best, Sunghwan Choi 2016-07-22 6:54 GMT+09:00 Manu Hegde <mhe...@uwaterloo.ca>: > Hi Dario, > Thanks. My unit cell already big contains 80 atoms, I will try to > calculate using supercell. &g

[Pw_forum] absorption spectrum constant of turboTDDFT

? by the way S(E) means what? Sincerely Sunghwan Choi ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum