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 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum