<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div align="right" dir="RTL" id="yui_3_16_0_ym19_1_1471040176554_23836" style="text-align: right;"><span dir="LTR" id="yui_3_16_0_ym19_1_1471040176554_23837">Dear
all<o:p id="yui_3_16_0_ym19_1_1471040176554_23838"></o:p></span></div><div align="right" dir="RTL" id="yui_3_16_0_ym19_1_1471040176554_23839" style="text-align: right;"><span dir="LTR" id="yui_3_16_0_ym19_1_1471040176554_23840">I'm
a beginner QE user. I want to calculate a scf and relaxation processor for a
molecule including 15 atoms that set between two slab of Au. I don't know whether
to run with quantum espresso package or not? And if it can be done how I construct molecule structure?
as well as how does define k-point and ibrave?<o:p id="yui_3_16_0_ym19_1_1471040176554_23841"></o:p></span></div><div align="right" dir="RTL" id="yui_3_16_0_ym19_1_1471040176554_23842" style="text-align: right;"><span dir="LTR" id="yui_3_16_0_ym19_1_1471040176554_23843">I
would appreciate if anyone help me.<o:p id="yui_3_16_0_ym19_1_1471040176554_23844"></o:p></span></div><div align="right" dir="RTL" id="yui_3_16_0_ym19_1_1471040176554_23845" style="text-align: right;"><span dir="LTR" id="yui_3_16_0_ym19_1_1471040176554_23846"><o:p id="yui_3_16_0_ym19_1_1471040176554_23847"> </o:p></span></div><div id="yui_3_16_0_ym19_1_1471040176554_23805">
</div><div align="right" dir="ltr" id="yui_3_16_0_ym19_1_1471040176554_23848" style="text-align: right;"><span dir="LTR" id="yui_3_16_0_ym19_1_1471040176554_23849">best
regards <o:p id="yui_3_16_0_ym19_1_1471040176554_23850"></o:p></span></div><div align="right" dir="ltr" id="yui_3_16_0_ym19_1_1471040176554_23848" style="text-align: right;"><span dir="LTR"><br></span></div><div align="right" dir="ltr" id="yui_3_16_0_ym19_1_1471040176554_23848" style="text-align: left;"><br></div></div></body></html>