Your structure is wrong. RMTs of 1.1 for Au and La are unphysically small, they should be at least 2.0. And, before you ask, how it is wrong I do not know<br><br><div class="gmail_quote">On Mon, Jan 14, 2013 at 11:51 AM, Jinjan Ren <span dir="ltr"><<a href="mailto:ren@uni-muenster.de" target="_blank">ren@uni-muenster.de</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all:<br>
when I do the calculation for AuLa2OP2. I always has the problem:<br>
<br>
<br>
:WARNING: 0.031 Au CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: Rerun lstart with lower E-core separation energy (or increase<br>
sphere size)<br>
<br>
:WARNING: 0.414 La CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: Rerun lstart with lower E-core separation energy (or increase<br>
sphere size)<br>
<br>
:WARNING: 0.414 La CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: Rerun lstart with lower E-core separation energy (or increase<br>
sphere size)<br>
<br>
:WARNING: 0.174 P CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: Rerun lstart with lower E-core separation energy (or increase<br>
sphere size)<br>
:WARNING: ORBITAL: 2P* -9.172 -9.141<br>
:WARNING: ORBITAL: 2P -9.104 -9.074<br>
<br>
:WARNING: 0.174 P CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: Rerun lstart with lower E-core separation energy (or increase<br>
sphere size)<br>
:WARNING: ORBITAL: 2P* -9.172 -9.141<br>
:WARNING: ORBITAL: 2P -9.104 -9.074<br>
LSTART ENDS<br>
0.952u 0.052s 0:00.98 102.0% 0+0k 0+2640io 0pf<br>
<br>
I have tried the value of Ry from -6 to -12, when the values are from -6 to<br>
-10 above problems always there. But when I set the value to be more than -10<br>
another problem is:<br>
<br>
forrtl: severe (24): end-of-file during read, unit -4, file stdin<br>
Image PC Routine Line Source<br>
lstart 00000000004AB271 Unknown Unknown Unknown<br>
lstart 00000000004AA245 Unknown Unknown Unknown<br>
lstart 000000000045AABA Unknown Unknown Unknown<br>
lstart 0000000000424205 Unknown Unknown Unknown<br>
lstart 00000000004239FA Unknown Unknown Unknown<br>
lstart 0000000000440C81 Unknown Unknown Unknown<br>
lstart 000000000043E9B0 Unknown Unknown Unknown<br>
lstart 000000000040F23B MAIN__ 63 lstart.f<br>
lstart 000000000040363C Unknown Unknown Unknown<br>
libc.so.6 00002AE235EDE586 Unknown Unknown Unknown<br>
lstart 0000000000403539 Unknown Unknown Unknown<br>
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /opt/w2k/lstart lstart.def failed<br>
<br>
<br>
The distance between the nuclei are:<br>
<br>
please specify nn-bondlength factor: (usually=2)<br>
DSTMAX: 20.0000000000000<br>
gamma not equal 90<br>
<br>
ATOM 1 Au ATOM 2 La<br>
RMT( 1)=1.10000 AND RMT( 2)=1.10000<br>
SUMS TO 2.20000 LT. NN-DIST= 2.25851<br>
<br>
ATOM 2 La ATOM 1 Au<br>
RMT( 2)=1.10000 AND RMT( 1)=1.10000<br>
SUMS TO 2.20000 LT. NN-DIST= 2.25851<br>
<br>
ATOM 3 La ATOM 6 O<br>
RMT( 3)=1.10000 AND RMT( 6)=2.10000<br>
SUMS TO 3.20000 LT. NN-DIST= 4.58198<br>
<br>
ATOM 4 P ATOM 5 P<br>
RMT( 4)=1.10000 AND RMT( 5)=1.10000<br>
SUMS TO 2.20000 LT. NN-DIST= 2.26712<br>
<br>
ATOM 5 P ATOM 4 P<br>
RMT( 5)=1.10000 AND RMT( 4)=1.10000<br>
SUMS TO 2.20000 LT. NN-DIST= 2.26712<br>
<br>
ATOM 6 O ATOM 2 La<br>
RMT( 6)=2.10000 AND RMT( 2)=1.10000<br>
SUMS TO 3.20000 LT. NN-DIST= 4.53674<br>
NN ENDS<br>
0.020u 0.004s 0:00.00 0.0% 0+0k 0+176io 0pf+0w<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> 1-847-491-3996<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi