Sending the struct file alone might not help, because how should we know
"what you want to do" ?
You have to describe your problem, say where you got the "input" to your
struct file and then attach it to the mail.
PS: Make sure to send everything only as text, no html, as there is a
size limit on the mailing list.
On 05/18/2016 12:10 PM, sikander Azam wrote:
Dear Sir Peter Blaha
Sir could you help me in this regards, should I send you the struct file
to correct it.
Regards
Sikander
On Wed, May 18, 2016 at 3:09 AM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Your sphere radii are much too small (RMT of Mo ??).
This comes because your structure is wrong: Bohr/angstroem; wrong
positions, coordinates in wrong setting, ...
On 05/18/2016 10:17 AM, sikander Azam wrote:
Dear All
During initialization I got the following problem, please help me in
fixing the following error
WARNING: 0.383 Mo CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density
superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
Atomic configuration for atom: Fe 1 Z= 26.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -514.095041 <tel:514.095041> -514.094276
<tel:514.094276> 1.00 1.00 1.0000 T
2S -60.041560 -59.960081 1.00 1.00 1.0000 T
2P* -51.735114 -51.674398 1.00 1.00 1.0000 T
2P -50.818455 -50.755970 2.00 2.00 1.0000 T
3S -6.799995 -6.610350 1.00 1.00 0.9952 F
3P* -4.383762 -4.196663 1.00 1.00 0.9878 F
3P -4.271030 -4.084851 2.00 2.00 0.9868 F
3D* -0.475683 -0.307332 2.00 2.00 0.8516 F
3D -0.464949 -0.297118 2.50 0.00 0.8615 F
4S -0.376342 -0.307758 1.00 0.50 0.1424 F
Atomic configuration for atom: V 1 Z= 23.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -394.216765 <tel:394.216765> -394.217031
<tel:394.217031> 1.00 1.00 1.0000 T
2S -44.285602 -44.261618 1.00 1.00 0.9986 T
2P* -37.319651 -37.301507 1.00 1.00 0.9987 T
2P -36.798079 -36.779499 2.00 2.00 0.9986 T
3S -5.189787 -5.120433 1.00 1.00 0.4336 F
3P* -3.305536 -3.237169 1.00 1.00 0.3895 F
3P -3.244369 -3.176159 2.00 2.00 0.3815 F
3D* -0.407710 -0.348553 2.00 1.00 0.2644 F
4S -0.353341 -0.336743 1.00 1.00 0.0260 F
:WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!!
:WARNING: touch .lcore and run scf-cycle with core density
superposition
:WARNING: Or: rerun lstart with lower E-core separation energy
Atomic configuration for atom: O 1 Z= 8.00
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state
1S -37.835755 -37.745366 1.00 1.00 1.0000 T
2S -1.852847 -1.614226 1.00 1.00 0.7452 F
2P* -0.752776 -0.529460 1.00 1.00 0.6599 F
2P -0.749999 -0.526947 2.00 0.00 0.6835 F
LSTART ENDS
0.982u 0.021s 0:05.60 17.8% 0+0k 8+4656io 0pf+0w
WARNING: 0.383 Mo CORE electrons leak out of MT-sphere !!!!
WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!!
WARNING: 0.011 V CORE electrons leak out of MT-sphere !!!!
check 4323271.outputst how much core charge leaks out
if you continue, file .lcore will be created and the
scf-cycle
will be run with core-density superposition
alternatively you can rerun lstart with a smaller ECORE
Thanks in advance
Regards
Azam
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