[Wien] Error in lcore when calculating U for NiO

[Alford, J. Ashley]

Hello,

I am attempting to reproduce the effective U calculation for NiO by Madsen and Nova'k.
I have followed the instructions in their notes but am getting an error at the point
where the lcore routine reads the case.inc file (I am using the runsp_lapw script
so case.incup and case.incdn are copied to case.inc for lcore -up and lcore -dn
runs respectively).

The error is

1525-097 A READ statement using decimal base input found the invalid digit 'M' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'B' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'R' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'O' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'F' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'S' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'Y' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'T' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'R' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'Y' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'O' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'P' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'R' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'A' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'T' in the input file.  The program will recover by assuming a zero in its place.
1525-097 A READ statement using decimal base input found the invalid digit 'S' in the input file.  The program will recover by assuming a zero in its place.
1525-001 The READ statement on the file a_5.58147_Ucalc.inc cannot be completed because the end of the file was reached.  The program will stop.


I have confirmed that this is not a formatting error.
My inc files are as follows



 7 5.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,5               ( N,KAPPA,OCCUP)              (5 for spin up 4 for spin down)
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
 0


The following file (without the d states) is read correctly, but
then there is an error in the mixer code, which I have not diagnosed.

 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 5 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
 0



Any help that you can provide in determining the reason for this
error would be greatly appreciated. I found one other email in the digest regarding
a different error in the lcore routine encountered with this cacluation, but I
could not find a response.

Thanks very much,
Ashley