<html><head></head><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111089">Dear Developers and WIEN2k users</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111090"><br id="yui_3_16_0_ym19_1_1484236614559_111091"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111092">I
am quite new to WIEN2k code even though have tried examples and have
some basic idea how to use it. I need your help to solve my problem
regarding a Hubbard U calculation.<br id="yui_3_16_0_ym19_1_1484236614559_111093"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111094"><br id="yui_3_16_0_ym19_1_1484236614559_111095"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111096">I
tried to include hubbard-U correction in the volume optimization of
U2Mo, an inter-metallic structure. I want to try different hubbard U (I
tried 0, 1 ,2 and 6 eV) values to see how it affect to the lattice
constant. I followed the following steps as in NiO example. <br id="yui_3_16_0_ym19_1_1484236614559_111097"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111098"><br id="yui_3_16_0_ym19_1_1484236614559_111099"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111100">1. Normal SCF with spin polarization(SP) with GGA</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111101">2. then Scf+SP+U<br id="yui_3_16_0_ym19_1_1484236614559_111102"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111103">3. then SCF+SP+U+SO</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111104">4. Next I did volume optimization and got the V0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111105"><br id="yui_3_16_0_ym19_1_1484236614559_111106"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111107">for all the U up to 6 eV.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111108"><br id="yui_3_16_0_ym19_1_1484236614559_111109"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111110"><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111111">But
my problem is , I get the same lattice parameter for all the
different U values which I was not expected. I am not sure whether my
procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc
1" ( I am actually not sure whether this is the right command to include
all SP+U+SO in the volume optimization)<br id="yui_3_16_0_ym19_1_1484236614559_111112"></div><div id="yui_3_16_0_ym19_1_1484236614559_111113"><br id="yui_3_16_0_ym19_1_1484236614559_111114"></div><div id="yui_3_16_0_ym19_1_1484236614559_111115"> I appreciate if someone could advice me on this.</div></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111116"><br id="yui_3_16_0_ym19_1_1484236614559_111117"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111118">Thank you <br id="yui_3_16_0_ym19_1_1484236614559_111119"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111120">Chami</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111121">PhD candidate</div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111122">Kyushu University<br id="yui_3_16_0_ym19_1_1484236614559_111123"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1484236614559_111124"><div dir="ltr"><br id="yui_3_16_0_ym19_1_1484236614559_111125"></div></div></div></body></html>