[Wien] need your help
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed May 18 12:17:04 CEST 2016
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
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
> Email: blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
More information about the Wien
mailing list