<html><body><div style="color:#000; background-color:#fff; font-family:tahoma, new york, times, serif;font-size:12pt"><div id="yiv139850579"><div><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; font-size: 12pt;"><div id="yiv139850579"><div id="yiv139850579yui_3_7_2_16_1361612063067_55"><div id="yiv139850579yui_3_7_2_16_1361612063067_54" class="yiv139850579yui_3_7_2_16_1361612063067_49" style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: tahoma,new york,times,serif; font-size: 12pt;"><div id="yiv139850579yui_3_7_2_16_1361610800556_39">dear all wien users</div><div id="yiv139850579yui_3_7_2_16_1361610800556_39">I want to calculate band structure of graphane using mbj method for XC-potential.<br>At first, I copy case.inm_vresp in my directory(to graphane.inm_vresp), then i edit graphane.in0 (change NR2V to R2V) and run single cycle.<br
id="yiv139850579yui_3_7_2_16_1361612063067_130"></div><div id="yiv139850579yui_3_7_2_16_1361610800556_39">I run a scf (run_lapw -p -ec 0.0001), after edition of graphane.in0 [option xc(default=13) to 28] and graphane.in0_grr [option xc to 50].
this error appear after one or two cycle and the scf stoped:</div><div id="yiv139850579yui_3_7_2_16_1361610800556_39">lapw0</div><div id="yiv139850579yui_3_7_2_16_1361610800556_39">lapw0</div><div id="yiv139850579yui_3_7_2_16_1361610800556_39">SECR4-error<br></div><div id="yiv139850579yui_3_7_2_16_1361610800556_39">SECR4-error<br>SECR4-error<br>SECR4-error<br>SECR4-error<br>...<br></div><div class="yiv139850579yui_3_7_2_16_1361612063067_50" style="color: rgb(0, 0, 0); font-size: 16px; font-family: tahoma,new york,times,serif; background-color: transparent; font-style: normal;" id="yiv139850579yui_3_7_2_16_1361610800556_39">please help me
about this error.</div><div class="yiv139850579yui_3_7_2_16_1361612063067_51" style="color: rgb(0, 0, 0); font-size: 16px; font-family: tahoma,new york,times,serif; background-color: transparent; font-style: normal;" id="yiv139850579yui_3_7_2_16_1361610800556_39">hajar nejati<br></div></div></div></div></div></div></div></div></body></html>