[Wien] Problem with Energy Separation in LAPW2

[David Tompsett]

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.
>>
>

-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/