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--></style></head><body lang=JA link=blue vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear developers of QE,</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>when variable cell calculation is performed with exact exchange,</span></p><p class=MsoNormal><span lang=EN-US>it would be required to scale G-vectors of Custom-FFT in “scale_h.f90”.</span></p><p class=MsoNormal><span lang=EN-US>However, that is not implemented in the current code.</span></p><p class=MsoNormal><span lang=EN-US>I think it is useful to modify the subroutine “exx_grid_reinit” of exx.f90 as:</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> SUBROUTINE exx_grid_reinit(at_old)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> IMPLICIT NONE<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> REAL(DP), INTENT(IN) :: at_old(:,:)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> !<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> INTEGER :: ig<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> REAL(DP) :: gx, gy, gz<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> !<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> DEALLOCATE(xkq_collect,index_xk,index_sym)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> exx_grid_initialized = .false.<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> nkqs = 0<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> CALL exx_grid_init()<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> !<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> DEALLOCATE(working_pool)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> CALL exx_mp_init()<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> !<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> ! … scale g-vectors<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> CALL cryst_to_cart(exx_fft%ngmt, exx_fft%gt, at_old, -1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> CALL cryst_to_cart(exx_fft%ngmt, exx_fft%gt, bg, +1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> !<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> DO ig = 1, exx_fft%ngmt<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> gx = exx_fft%gt(1, ig)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> gy = exx_fft%gt(2, ig)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> gz = exx_fft%gt(3, ig)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> exx_fft%ggt(ig) = gx * gx + gy * gy + gz * gz<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> END DO<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> !<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US style='font-size:12.0pt;font-family:"ＭＳ Ｐゴシック",sans-serif'> END SUBROUTINE exx_grid_reinit<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Best,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Satomichi Nishihara</span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>