<div dir="ltr">Maybe this information is useful: <a href="https://www.cp2k.org/howto:running_qe_computation">https://www.cp2k.org/howto:running_qe_computation</a><div> </div><div>in short terms, the energy (E) of a plane wave with a wave vector G is: E = (h/2pi)²G²/(2m_e) which is reduced to (if a.u. is used): E = G²/2</div><div>so, E in Ha (a.u.) and G in a.u.</div><div>The G value is the input for SIRIUS, so you need: G [a.u.] = sqrt(2*E [Ha]) , and in QE the energy is used by default in Rydberg, so E_QE [Ry] = 2E [Ha]</div><div>Finally, G [a.u.] = sqrt(E_QE [Ry])</div><div> </div><div>Regards - Lucas Lodeiro <div> </div></div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar, 4 jul 2023 a las 9:24, Jibiao Li (<<a href="mailto:science.sweden@gmail.com">science.sweden@gmail.com</a>>) escribió: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi all, According to the manual, units for PW_CUTOFF and GK_CUTOFF are [a.u.^-1]. I am still puzzled by the question of how I should convert a cutoff energy of 80 Ry to that can be accepted by PW_CUTOFF in CP2K. I discussed it with Dr. Jürg Hutter, but no definite answer was received. Could anyone provide a clear answer? RegardsJibiao Li<table cellpadding="0" style="border-collapse:collapse;margin-top:0px;width:auto;font-size:14px;display:block"><tbody style="display:block"></tbody></table><div> </div><div>&GLOBAL PROJECT FCC_Copper RUN_TYPE CELL_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD SIRIUS STRESS_TENSOR ANALYTICAL &SUBSYS &CELL A 3.61 0.00 0.00 B 0.00 3.61 0.00 C 0.00 0.00 3.61 SYMMETRY CUBIC PERIODIC XYZ &END CELL &COORD Cu 0.000 0.000 0.000 Cu 0.000 1.805 1.805 Cu 1.805 0.000 1.805 Cu 1.805 1.805 0.000 &END COORD &KIND Cu POTENTIAL GTH-PBE-q11 &END KIND &END SUBSYS &PW_DFT &CONTROL VERBOSITY 2 &END CONTROL &PARAMETERS ELECTRONIC_STRUCTURE_METHOD pseudopotential GK_CUTOFF ??? PW_CUTOFF ??? NUM_DFT_ITER 399 NGRIDK 10 10 10 &END PARAMETERS &ITERATIVE_SOLVER ENERGY_TOLERANCE 1e-5 NUM_STEPS 20 SUBSPACE_SIZE 4 &END ITERATIVE_SOLVER &MIXER BETA 0.3 TYPE BROYDEN2 &END MIXER &END PW_DFT &DFT &XC &XC_FUNCTIONAL &GGA_X_PBE &END GGA_X_PBE &GGA_C_PBE &END GGA_C_PBE &END XC_FUNCTIONAL &END XC &END DFT &END FORCE_EVAL &MOTION &CELL_OPT MAX_ITER 200 OPTIMIZER BFGS KEEP_SYMMETRY .TRUE. &END CELL_OPT &END MOTION <div> </div></div></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAAk9cEgu9zMKLgO32U3dHjUJwiR9CQ2xAkr-BtB7F9x9CXjzaQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAAk9cEgu9zMKLgO32U3dHjUJwiR9CQ2xAkr-BtB7F9x9CXjzaQ%40mail.gmail.com</a>. </blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PLMRmsw%3DysRumFTj8htOfYHTPTyyCA79KSXdn3ruSMyNQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAOFT4PLMRmsw%3DysRumFTj8htOfYHTPTyyCA79KSXdn3ruSMyNQ%40mail.gmail.com</a>.