<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<div class="moz-cite-prefix">Summary of possible causes and
solutions:<br>
<br>
a) Something went wrong previously (wrong input, diverging scf)
--> no reasonable eigenvalues<br>
-
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html</a><br>
<br>
b) NUME is too small. Increase NUME and recompile. Also, check
about NMATMAX and the
matrix size (:RKM).<br>
-
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03197.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03197.html</a><br>
-
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08125.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08125.html</a><br>
<br>
c) Emax is too low in case.in1 (not enough eigenvalues)<br>
<br>
d) Change Fermi method (TEMPS 0.002 instead of TETRA in case.in2)<br>
-
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html</a><br>
<br>
e) Use more k-points<br>
<br>
On 11/19/2014 5:24 AM, Amine Slassi wrote:<br>
</div>
<blockquote
cite="mid:872351919.1445055.1416399865324.JavaMail.yahoo@jws11159.mail.ir2.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial,
Lucida Grande, sans-serif;font-size:16px">
<div dir="ltr" id="yui_3_16_0_1_1416399439250_2862" class=""
style="">Hello,</div>
<div dir="ltr" id="yui_3_16_0_1_1416399439250_2862">I tried to
calculate the ground state energy of a metallic system. but
the SCF stopped at LAPW2 with a errors message: <br class=""
style="">
</div>
<div dir="ltr" id="yui_3_16_0_1_1416399439250_2862"><br>
</div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2960"><span
class="" style="" id="yui_3_16_0_1_1416399439250_3077"
lang="EN-GB">Error in
LAPW2<o:p class="" style=""></o:p></span></div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2959"><span
class="" style="" id="yui_3_16_0_1_1416399439250_2958"
lang="EN-GB"> 'FERMI' - EFERMI OUT OF ENERGY RANGE<o:p
class="" style=""></o:p></span></div>
<div class="" id="yui_3_16_0_1_1416399439250_2923" style=""><span
id="yui_3_16_0_1_1416399439250_2922" class="" style=""
lang="EN-GB"> 'FERMI' - STOP IN EFI<o:p class="" style=""></o:p></span></div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2956"><span
class="" style="" id="yui_3_16_0_1_1416399439250_2957"
lang="EN-GB"> 'FERMI' - ENERGY OF LOWER
BOUND : -9.35915 <o:p
class="" style=""></o:p></span></div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2954"><span
class="" style="" id="yui_3_16_0_1_1416399439250_2955"
lang="EN-GB"> 'FERMI' - NUMBER OF STATES AT THE LOWER
BOUND : 0.00000 <o:p class="" style=""></o:p></span></div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2953"><span
class="" style="" id="yui_3_16_0_1_1416399439250_2952"
lang="EN-GB"> 'FERMI' - ENERGY OF UPPER BOUND
:
3.01236 <o:p class="" style=""></o:p></span></div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2951"><span
class="" style="" id="yui_3_16_0_1_1416399439250_2950"
lang="EN-GB"> 'FERMI' - NUMBER OF STATES AT THE UPPER
BOUND :
62.00000 <o:p class="" style=""></o:p></span></div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2961"><span
class="" style="" lang="EN-GB"> </span>'FERMI' - ADD
62.00000
</div>
<div class="" style="" id="yui_3_16_0_1_1416399439250_2962"> 'FERMI'
- SOS
0.0000.0000.0000.0000.0000.0000.7900.0160.1041.340
</div>
<div dir="ltr" id="yui_3_16_0_1_1416399439250_2862">
<span style="font-size:12.0pt;font-family:"Liberation
Serif","serif";mso-fareast-font-family:"WenQuanYi
Micro Hei";mso-bidi-font-family:"Lohit
Hindi";mso-ansi-language:FR;mso-fareast-language:ZH-CN;mso-bidi-language:HI"
class="" id="yui_3_16_0_1_1416399439250_3078"> 'FERMI' - NOS
************************************************** <br>
</span></div>
</div>
</blockquote>
<br>
</body>
</html>