[Wien] Problem with Energy Separation in LAPW2

[Peter Blaha]

You said, this happens already in the first iteration ?

What are your RMT values of all atoms ?   RKmax ?

Are you sure, your structure is correct ?

The message 15 eigenvalues below -9. indicates that much more is 
incorrect than just the energy parameters of atom 24.

I don't think you should put the E-parameters to -8 Ry. Probably you do 
not expect eigenvalues in this range.

Hard to guess what you could have made wrong.

David Tompsett schrieb:
> Dear Peter and All,
> 
> Thank you for the help. From the case.output2 files it seems that the 
> problem is with very low lying p-states:
>  QTL-B VALUE .EQ. 1876.88467   in Band of energy   -8.53431   ATOM=   
> 24   L=  1
>    Check for ghostbands or EIGENVALUES BELOW XX messages
>    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
> 
> My linearization energies for this atom are:
> 0.60    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
> 0    0.60      0.000 CONT 1
> 0   -4.00      0.005 STOP 1
> 1   -2.21      0.010 CONT 1
> 1    0.60      0.000 CONT 1
> 2    0.60      0.010 CONT 1
> 
> My first thought is to alter -2.21 to -8.00 for the p-state LO, but I am 
> concerned that since -8.53431 is so low that somehow my calculation 
> window is including multiple p-states ie. more than two sets of p-states.
> Also, the case.output1 file says that there are:
>           15 EIGENVALUES BELOW THE ENERGY   -9.00000
>       ********************************************************
> 
> Please advise me as to how to proceed.
> 
> Thank you,
> David.
> 
> Peter Blaha wrote:
>> You are doing k-parallel calc !
>>
>> What says     lse   ?
>> Check the individual case.output2_xx files !
>>
>> David Tompsett schrieb:
>>> Dear Peter and All,
>>>
>>> the end of my case.output2 looks as follows and confirms that there 
>>> is some error in finding the separation of semi-core and valence 
>>> states, though from the userguide it seems that this should not be a 
>>> major issue without using -in1new.
>>>
>>> eseper below EF  0.500000000000000    eseper minimum gap  
>>> 5.000000000000000E-002
>>> Energy to separate semicore and valence states:  -999.000000000000  
>>> :NOE  : NUMBER OF ELECTRONS          =1313.000
>>>
>>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.94199
>>> NbFe2Super222NM.weigh                                                          
>>>
>>>                                                                               
>>>
>>>                                 8
>>> writing
>>> NbFe2Super222NM.weigh_1                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_2                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_3                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_4                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_5                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_6                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_7                                                        
>>>
>>>                                                                               
>>>
>>>                     writing
>>> NbFe2Super222NM.weigh_8                                                        
>>>
>>>                                                                               
>>>
>>>                     NK           8
>>>
>>> Otherwise the file seems OK and I copy the rest of it below 
>>> (excluding the KVEC list). The error is occurring on the very first 
>>> SCF cycle each time.
>>>
>>> Many thanks for any more help,
>>> David.
>>>
>>
>