<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
See:
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html</a><br>
<br>
<div class="moz-cite-prefix">On 8/2/2018 9:04 AM, Ramsewak Kashyap
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALzYKVLqwuQy9nNF0OzcB+COOwUbRr-hRJ5wY3yO5FyFg6sVXQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<div dir="ltr">
<div class="gmail_default" style="font-family:arial
narrow,sans-serif"><br clear="all">
</div>
<div style="font-family:arial narrow,sans-serif"
class="gmail_default">I have update wien2k 18.2 and running
the TiC example. Calculation giving this error<br>
<br>
</div>
<br>
<pre>next is setrmt
next is nn
STOP NN ENDS
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 5 5 5 42.213744999999996 42.213744999999996 42.213744999999996
NAMED ATOM: Ti1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: C 1 Z changed to IATNR+999 to determine equivalency
ATOM 1 Ti1 ATOM 2 C 1
RMT( 1)=2.19000 AND RMT( 2)=1.79000
SUMS TO 3.98000 LT. NN-DIST= 4.22137
ATOM 2 C 1 ATOM 1 Ti1
RMT( 2)=1.79000 AND RMT( 1)=2.19000
SUMS TO 3.98000 LT. NN-DIST= 4.22137
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is sgroup
> sgroup (20:33:41) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
Names of point group: m-3m 4/m -3 2/m Oh
Names of point group: m-3m 4/m -3 2/m Oh
Number and name of space group: 225 (F m -3 m)
next is symmery
> symmetry (20:33:41) SPACE GROUP CONTAINS INVERSION
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is lstart
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state
Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP LSTART ENDS
> inputfiles prepared (20:33:41)
inputfiles prepared
next is kgen
STOP KGEN ENDS
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 1.289 1.289 1.289 10.000 10.000 10.000
47 k-points generated, ndiv= 10 10 10
next is dstart
> dstart -p (20:33:42) running dstart in single mode
dstart: error while loading shared libraries: libopenblas.so.0: cannot open shared object file: No such file or directory
0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/ram/WIEN2k/dstartpara dstart.def failed
n stop error n </pre>
-- <br>
<div class="gmail_signature">
<div dir="ltr">
<div>Ramsewak Kashyap<br>
Saha Institute of Nuclear Physics<br>
9473811023</div>
</div>
</div>
</div>
</blockquote>
</body>
</html>