<html><body><div style="color:#000; background-color:#fff; font-family:新宋体, nsimsun, sans-serif;font-size:14pt"><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 14pt;"><span>Hi John,</span></div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 19px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span>I think you may miss to use the smooth method in your input.</span></div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 19px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><span>Please try to add XC_GRID in the &XC part like this:</span></div><div style="background-color: transparent;"><span><div style="background-color: transparent;"><font face="新宋体, nsimsun, sans-serif"><span style="font-size: 19px;"> &XC</span></font></div><div style="background-color: transparent;"><font face="新宋体, nsimsun,
sans-serif"><span style="font-size: 19px;">...............</span></font></div><div style="background-color: transparent;"><font face="新宋体, nsimsun, sans-serif"><span style="font-size: 19px;"> &XC_GRID</span></font></div><div style="background-color: transparent;"><font face="新宋体, nsimsun, sans-serif"><span style="font-size: 19px;"> XC_SMOOTH_RHO NN10</span></font></div><div style="background-color: transparent;"><font face="新宋体, nsimsun, sans-serif"><span style="font-size: 19px;"> XC_DERIV SPLINE2_SMOOTH</span></font></div><div style="background-color: transparent;"><font face="新宋体, nsimsun, sans-serif"><span style="font-size: 19px;"> &END XC_GRID</span></font></div><div style="background-color: transparent; color: rgb(0, 0, 0); font-size: 19px; font-family: 新宋体, nsimsun, sans-serif; font-style: normal;"><font
face="新宋体, nsimsun, sans-serif"><span style="font-size: 19px;">..............</span></font></div><div style="color: rgb(0, 0, 0); font-family: 新宋体, nsimsun, sans-serif; font-size: 19px; font-style: normal;"> &END XC<br></div></span></div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 14pt;"><br></div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 19px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;">Regards,</div><div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 19px; color: rgb(0, 0, 0); background-color: transparent; font-style: normal;"><br></div> <div style="font-family: 新宋体, nsimsun, sans-serif; font-size: 14pt;"> <div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font size="2" face="Arial"> <b><span style="font-weight:bold;">发件人：</span></b> John
<j...@yahoo.com><br> <b><span style="font-weight: bold;">收件人：</span></b> cp...@googlegroups.com <br> <b><span style="font-weight: bold;">发送日期：</span></b> 2013年5月17日, 星期五, 2:19 上午<br> <b><span style="font-weight: bold;">主题:</span></b> [CP2K:4431] Error in charges increases every OUTER_SCF cycle.<br> </font> </div> <div class="y_msg_container"><br><div id="yiv1252501132">cp2k wizards,<br><br>It appears that the error in the electron density on grids increases every OUTER_SCF cycle in my recent builds of cp2k. I am currently using the development and 2.3 branches of cp2k. <br><br>These errors make the SCF very unstable, which is the opposite of the purpose of the OUTER_SCF.<br><br>I have noticed this happens in my intel and gnu builds of cp2k. Almost all of the registry tests pass in these builds. Has anyone else noticed this issue with the OUTER_SCF?<br><br>I have attached sample
output and input for a small case to demonstrate this issue with OUTER_SCF.<br><br>I would appreciate it, if anyone can explain why this happens.<br><br>Thanks.<br><br>John J. Low<br>Argonne National Laboratory<br>
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