[Wien] lcore problem

[Amin Babazadeh]

Dear users
I have a problem with running Baco3 case. My structure is

Baco3

P   LATTICE,NONEQUIV.ATOMS:
462_Pmcn
MODE OF CALC=RELA
unit=ang
 10.040119 16.826128 12.150944 90.000000 90.000000 90.000000

ATOM  -1: X=0.25000000 Y=0.41631000 Z=0.75462000
          MULT= 4          ISPLIT= 8
      -1: X=0.75000000 Y=0.58369000 Z=0.24538000
      -1: X=0.25000000 Y=0.08369000 Z=0.25462000
      -1: X=0.75000000 Y=0.91631000 Z=0.74538000
Ba1        NPT=  781  R0= 0.00001000 RMT=    2.5000   Z: 56.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -2: X= 0.25000000 Y=0.75630000 Z=0.91970000
          MULT= 4          ISPLIT= 8
      -2: X=0.75000000 Y=0.24370000 Z=0.08030000
      -2: X=0.25000000 Y=0.74370000 Z=0.41970000
      -2: X=0.75000000 Y=0.25630000 Z= 0.58030000
C 2        NPT=  781  R0=0.00010000 RMT=    1.2100   Z:  6.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -3: X=0.25000000 Y=0.90100000 Z=0.91150000
          MULT= 4          ISPLIT= 8
      -3: X=0.75000000 Y=0.09900000 Z=0.08850000
      -3: X=0.25000000 Y=0.59900000 Z=0.41150000
      -3: X=0.75000000 Y=0.40100000 Z=0.58850000
O 3        NPT=  781  R0=0.00010000 RMT=    1.2100   Z:  8.0

LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
ATOM  -4: X=0.45960000 Y=0.68410000 Z=0.91940000
          MULT= 8          ISPLIT= 8
      -4: X=0.54040000 Y=0.31590000 Z=0.08060000
      -4: X=0.45960000 Y=0.81590000 Z=0.41940000
      -4: X=0.54040000 Y=0.18410000 Z=0.58060000
      -4: X=0.95960000 Y=0.18410000 Z=0.58060000
      -4: X=0.04040000 Y=0.81590000 Z=0.41940000
      -4: X=0.95960000 Y=0.31590000 Z=0.08060000
      -4: X=0.04040000 Y=0.68410000 Z=0.91940000
O 4        NPT=  781  R0=0.00010000 RMT=    1.2100   Z:  8.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       1
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.50000000
 0-1 0 0.50000000
 0 0 1 0.50000000
       3
-1 0 0 0.00000000
 0 1 0 0.50000000
 0 0-1 0.50000000
       4
-1 0 0 0.50000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       5
 1 0 0 0.50000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       6
 1 0 0 0.00000000
 0-1 0 0.50000000
 0 0 1 0.50000000
       7
 1 0 0 0.50000000
 0 1 0 0.50000000
 0 0-1 0.50000000
       8

and it was running for only one cycle and in cycle 2 this error was occur

lcore.error

'CORE' - NSTOP= 210 positive eigenvalue for  1S  Atom:   0 Ba1
 'CORE' - Try to apply a potential shift in case.inc

as the error file said i use shift in potential with 5 and 3 but non of them
doesn't work. i put the case.inc file here for when i use shift with number
5.

14  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, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( 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)
 1 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)


would you please tell me what i should do for solving this problem?I know i
should shift in potential but i don't know how much. I try for 3,4 and 5 but
it doesn't work.
I will appreciate if some one help me.

Best the regards


-- 
AMIN
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