[Wien] need your help

[sikander Azam]

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>
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  -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
> --------------------------------------------------------------------------
> 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
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