[Wien] Fe_cubic_229:QTL Error

Fri May 7 09:15:10 CEST 2010

Although your procedure seems quite in order, your linearization  
energy (0.51102) is not. Probably you have accidentaly changed it  
underway. Try to repeat the calculation from scratch (only a  
struct-file) and repeat what you have done. Don't change the value of  
the linearization energy in the third line of the in1-file. It should  
be of the order of 0.4. If that doesn't work, try -in1ef too (again  
from scratch). If you limit the number of k points, this calculation  
should go very fast.

Also be prepared to change some parameters slightly if the QTL-B is  
still some 2.5 (only 0.5 above the warning limit).

With kind regards

Kurt Lejaeghere

Citeren "Ghosh SUDDHASATTWA" <ssghosh at igcar.gov.in>:

> Dear Wien2k users,
>
> My case.in1 for Fe_cubic_229 after in1new switch looked like this
>
> WFFIL        (WFPRI, SUPWF)
>
>   8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
>  .51102   4   0      global e-param with N other choices, napw
>
>  0    0.287     0.000 CONT 1
>
> 1    0.440     0.000 CONT 1
>
>  1   -3.281     0.001 STOP 1
>
>  2    0.536     0.000 CONT 1
>
>  K-VECTORS FROM UNIT:4   -9.0       2.5    11   emin/emax/nband #red
>
>
>
> I changed it to
>
> WFFIL        (WFPRI, SUPWF)
>
>   8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
>  .51102   5   0      global e-param with N other choices, napw
>
>  0    0.287     0.000 CONT 0
>
>  0    -5.78     0.001 STOP 0
>
>  1    0.440     0.000 CONT 0
>
>  1   -3.281     0.001 STOP 0
>
>  2    0.536     0.000 CONT 1
>
>  K-VECTORS FROM UNIT:4   -9.0       2.5    11   emin/emax/nband #red
>
>
>
> The SCF converged with *******WARNING ******* message in the total energy. I
> wanted to remove the error messages in the total energy lines in case.scf2
>
> So I tried changing the case.in1 to
>
> WFFIL        (WFPRI, SUPWF)
>
>   8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
>  .51102   6   0      global e-param with N other choices, napw
>
>  0    0.287     0.000 CONT 0
>
>  0    -5.78     0.001 STOP 0
>
>  1    0.440     0.000 CONT 0
>
>  1   -3.281     0.001 STOP 0
>
>  2    0.536     0.000 CONT 1
>
>  2    1.2002    0.001 CONT 1
>
> K-VECTORS FROM UNIT:4   -9.0       2.5    11   emin/emax/nband #red
>
>
>
> The SCF stopped with QTL error
>
> I am quite surprised that this is the way the mailing list has suggested to
> remove errors in Fe_bcc case (Previous mails by Kurt) Still I ended up
> getting a QTL error
>
> My case.scf2 file looks like
>
> :GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
>
>          Bandranges (emin - emax) and occupancy:
>
> :BAN00001:   1   -5.780039   -5.771097  1.00000000
>
> :BAN00002:   2   -3.296500   -3.268910  1.00000000
>
> :BAN00003:   3   -3.289213   -3.268861  1.00000000
>
> :BAN00004:   4   -3.288885   -3.268847  1.00000000
>
> :BAN00005:   5    0.010439    0.425609  1.00000000
>
> :BAN00006:   6    0.328822    0.515285  1.00000000
>
> :BAN00007:   7    0.423619    0.685426  0.99630892
>
> :BAN00008:   8    0.508858    0.685426  0.98975563
>
> :BAN00009:   9    0.551783    0.704232  0.71209527
>
> :BAN00010:  10    0.612368    1.325644  0.18090434
>
> :BAN00011:  11    1.124244    2.367102  0.00000000
>
> :BAN00012:  12    1.274808    2.376661  0.00000000
>
> :BAN00013:  13    1.399362    2.429637  0.00000000
>
> :BAN00014:  14    1.761057    2.499915  0.00000000
>
> :BAN00015:  15    2.119247    2.499395  0.00000000
>
>         Energy to separate low and high energystates:   -0.03956
>
>
>
>
>
> :NOE  : NUMBER OF ELECTRONS          =  14.000
>
>
>
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.65755
>
> :POS001: ATOM    1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=
> 26.
>
> 000  Fe                                                       5,1
> 13%
>
>
>
>        LMMAX  5
>
>        LM=   0 0  4 0  4 4  6 0  6 4
>
>
>
> :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     8.243845
>
> :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G
>
> :QTL001: 1.1849 3.1776 3.8634 0.0139 0.0000 0.0000 0.0000 1.6648 2.1986
> 0.0000 0
>
> .0000 0.0000                                                  13,1
> 38%
>
>         Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
> E-f-low
>
> :EPL001:  0.9993 -5.7747    2.9901 -3.2806    0.0003 -3.4080    0.0002
> -3.4319
>
>         Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
>
> :EPH001:  0.1856  0.2749    0.1874  0.4262    3.8631  0.5214    0.0138
> 0.5165
>
>
>
> :CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =       8.879064
>
>
>
> :SUM  : SUM OF EIGENVALUES =         -13.214219584
>
>
>
>
>
>
>
>    QTL-B VALUE .EQ. 1290.15683   in Band of energy   -3.28174   ATOM=    1
> L=
>
>  2                                                            26,0-1
> 78%
>
>     Check for ghostbands or EIGENVALUES BELOW XX messages
>
>     Adjust your Energy-parameters or use -in1ef / -in1new switch, check RMTs
> !!
>
> !
>
>
>
>
>
> :WARN : QTL-B value eq.1290.16  in Band of energy  -3.28174   ATOM=    1
> L=  2
>
> :WARN : You should change the E-parameter in case.in1 or use -in1ef /
> -in1new sw
>
> itch
>
> Can anybody suggest me as to how we can solve this problem
>
>
>
> Suddhasattwa Ghosh
>
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