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<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Hello Wien2k users!<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>I have problem with energy convergence, the
parameters that I used is: Rmax=9, mix=0.4 and I took kmesh=50. The energy
convergence =0.0001Ry. Here are the results:<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>--- ENE -----------<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.848965<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.860569<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.879533<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.886065<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.892995<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.916703<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24021.957049<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24022.042321<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : ********** TOTAL ENERGY IN Ry
= -24022.052118<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:ENE : *WARNING** TOTAL ENERGY IN Ry
= -24022.061428<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>--- DIS -----------<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.3933245<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.3875391<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.3743100<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE DISTANCE
0.3718883<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.3729222<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.3450249<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.3055749<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.2449718<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.2294169<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>:DIS : CHARGE
DISTANCE 0.2018121<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>I tried to change Rmax to 10 in one case and to
reduce the mixing parameter to 0.2 instead of 0.4, but the convergence get even
worse in both cases.<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>I know that I need to enlarge the number of k
points, but the SCF calculation takes to much time.<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>My question is, is there an option to improve the
convergence, without taking bigger number of k points.<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Also is it possible to continue the SCF calculations
after 20 iterations. <o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Thanks in advance,<o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Angelica <o:p></o:p></span></font></p>
<p class=MsoNormal dir=LTR style='text-align:left;direction:ltr;unicode-bidi:
embed'><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'><o:p> </o:p></span></font></p>
<p class=MsoNormal dir=RTL><font size=2 face=Arial><span dir=LTR
style='font-size:10.0pt;font-family:Arial'><o:p> </o:p></span></font></p>
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