[Wien] Lapw1 error

[EB Lombardi]

Dear Lyudmila

Thank you for your suggestions.  I am now busy running a calculation 
with your change.

I also noticed that if I also use the old 'bad' .in1c file, with all '1' 
changed to '0'  in the last column (i.e using LAPW rather than APW), 
then the calculations also run without error.

This seems strange. Why would a calculation converge with negligible 
QTL-B values when using LAPW, but not when using APW+lo with two 
*identical*  .in1c files?

 From the LAPW calculation using the 'old' .in1c:
       EIGENVALUES ARE:
        -7.7785540   -7.7785540   -7.7785540   -0.8391208   -0.6928580
        -0.6619920   -0.6619920   -0.6619920   -0.6504601   
-0.6504601.......

It is evident that the LAPW calculation does not have the -3.34 level 
while APW does.

I do not understand why this should be the case.

Best regards

Enrico


Lyudmila Dobysheva wrote:

>Dear Enrico,
>
>>From files .helpup_1040 and 2040 files you see that problem is at E= -3.34806:
>........
>  BAND#   4  E= -3.34806  WEIGHT= 0.0370370
>  L= 0   99.99643  ********** 38665.203********************-38353.973
>  L= 1    0.00000       0.000     0.000     0.000     0.000     0.000
> 
>>From output1 you see that it is only one electron:
>      K=   0.00000   0.00000   0.00000            1
>:RKM  : MATRIX SIZE 2528LOs: 323  RKM= 4.99  WEIGHT= 1.00  PGR:
>       EIGENVALUES ARE:
>        -7.7874427   -7.7874427   -7.7874427   -3.3480621   -0.8391236
>        -0.6932235   -0.6624106   -0.6624106   -0.6624106   -0.6508883...
>
>So, this is phosphorus s-band which is guilty.
>
>We may see from the output 1 that program found s orbital at phosphorus at 
>-0.79 which is wrong:
>
>         ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P 1
>          OVERALL ENERGY PARAMETER IS    0.3000
>          OVERALL BASIS SET ON ATOM IS LAPW
>          E( 1)=    0.3000
>             APW+lo
>          E( 1)=   -7.8350   E(BOTTOM)=   -8.005   E(TOP)=   -7.665
>             LOCAL ORBITAL
>          E( 0)=   -0.7900   E(BOTTOM)=   -0.970   E(TOP)= -200.000
>             APW+lo
>          E( 0)=    0.3000
>             LOCAL ORBITAL
>
>So, change in in1 the local orbital for s-electrons at P (mark A):
>
>  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
> 1    0.30      0.000 CONT 1
> 1   -8.80      0.005 STOP 1  <----------------B
> 0   -3.34      0.010 CONT 1  <----------------A
> 0    0.30      0.000 CONT 1
>
>And check that program find it correctly in the calculation.
>I'd also recommend the p-electrons to -7.7 (B)
>
>Best wishes
>  Lyudmila Dobysheva 
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