[Wien] need your help

[Peter Blaha]

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  -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  -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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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