<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr">Dear Sir <span style="font-size:12.8px;font-weight:bold;white-space:nowrap">Peter Blaha</span><div><span style="font-size:12.8px;font-weight:bold;white-space:nowrap">Sir could you help me in this regards, should I send you the struct file to correct it.</span></div><div><span style="font-size:12.8px;font-weight:bold;white-space:nowrap">Regards</span></div><div><span style="font-size:12.8px;font-weight:bold;white-space:nowrap">Sikander</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, May 18, 2016 at 3:09 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your sphere radii are much too small (RMT of Mo ??).<br>
<br>
This comes because your structure is wrong: Bohr/angstroem; wrong positions, coordinates in wrong setting, ...<div><div class="h5"><br>
<br>
On 05/18/2016 10:17 AM, sikander Azam wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear All<br>
During initialization I got the following problem, please help me in<br>
fixing the following error<br>
WARNING: 0.383 Mo CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: touch .lcore and run scf-cycle with core density superposition<br>
:WARNING: Or: rerun lstart with lower E-core separation energy<br>
<br>
Atomic configuration for atom: Fe 1 Z= 26.00<br>
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state<br>
1S -<a href="tel:514.095041" value="+420514095041" target="_blank">514.095041</a> -<a href="tel:514.094276" value="+420514094276" target="_blank">514.094276</a> 1.00 1.00 1.0000 T<br>
2S -60.041560 -59.960081 1.00 1.00 1.0000 T<br>
2P* -51.735114 -51.674398 1.00 1.00 1.0000 T<br>
2P -50.818455 -50.755970 2.00 2.00 1.0000 T<br>
3S -6.799995 -6.610350 1.00 1.00 0.9952 F<br>
3P* -4.383762 -4.196663 1.00 1.00 0.9878 F<br>
3P -4.271030 -4.084851 2.00 2.00 0.9868 F<br>
3D* -0.475683 -0.307332 2.00 2.00 0.8516 F<br>
3D -0.464949 -0.297118 2.50 0.00 0.8615 F<br>
4S -0.376342 -0.307758 1.00 0.50 0.1424 F<br>
<br>
Atomic configuration for atom: V 1 Z= 23.00<br>
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state<br>
1S -<a href="tel:394.216765" value="+420394216765" target="_blank">394.216765</a> -<a href="tel:394.217031" value="+420394217031" target="_blank">394.217031</a> 1.00 1.00 1.0000 T<br>
2S -44.285602 -44.261618 1.00 1.00 0.9986 T<br>
2P* -37.319651 -37.301507 1.00 1.00 0.9987 T<br>
2P -36.798079 -36.779499 2.00 2.00 0.9986 T<br>
3S -5.189787 -5.120433 1.00 1.00 0.4336 F<br>
3P* -3.305536 -3.237169 1.00 1.00 0.3895 F<br>
3P -3.244369 -3.176159 2.00 2.00 0.3815 F<br>
3D* -0.407710 -0.348553 2.00 1.00 0.2644 F<br>
4S -0.353341 -0.336743 1.00 1.00 0.0260 F<br>
<br>
:WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!!<br>
:WARNING: touch .lcore and run scf-cycle with core density superposition<br>
:WARNING: Or: rerun lstart with lower E-core separation energy<br>
<br>
Atomic configuration for atom: O 1 Z= 8.00<br>
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state<br>
1S -37.835755 -37.745366 1.00 1.00 1.0000 T<br>
2S -1.852847 -1.614226 1.00 1.00 0.7452 F<br>
2P* -0.752776 -0.529460 1.00 1.00 0.6599 F<br>
2P -0.749999 -0.526947 2.00 0.00 0.6835 F<br>
LSTART ENDS<br>
0.982u 0.021s 0:05.60 17.8% 0+0k 8+4656io 0pf+0w<br>
WARNING: 0.383 Mo CORE electrons leak out of MT-sphere !!!!<br>
WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!!<br>
WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!!<br>
check 4323271.outputst how much core charge leaks out<br>
if you continue, file .lcore will be created and the scf-cycle<br>
will be run with core-density superposition<br>
alternatively you can rerun lstart with a smaller ECORE<br>
Thanks in advance<br>
Regards<br>
Azam<br>
<br>
<br></div></div>
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-- <br>
<br>
P.Blaha<br>
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