[Wien] no Energy limit found in lapw1

[Wenhao Hu]

Dear all:

I met a problem in the calculation of single europium doped diamond. lapw1 will crash In the first scf iteration. The 'uplapw1.error' file shows as follows:

Error in LAPW1
 'SELECT' - no energy limits found for L= 0
 'SELECT' - E-bottom   -5.02500   E-top -200.00000

Part of struct file is pasted as follows:
eu_diamond
P                           10
             RELA
 13.492650 13.492650 13.492650 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
C 1        NPT=  781  R0=0.00010000 RMT=   1.28      Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -2: X=0.00000000 Y=0.50000000 Z=0.00000000
      -2: X=0.00000000 Y=0.00000000 Z=0.50000000
C 2        NPT=  781  R0=0.00010000 RMT=   1.28      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=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -3: X=0.50000000 Y=0.00000000 Z=0.50000000
      -3: X=0.00000000 Y=0.50000000 Z=0.50000000
C 3        NPT=  781  R0=0.00010000 RMT=   1.28      Z:  6.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   4: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Eu4        NPT=  781  R0=0.00001000 RMT=   1.45      Z: 63.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000

      -6: X=0.50000000 Y=0.25000000 Z=0.75000000
.................................

Because this file is so long that I can't place all in this mail. If necessary, I can put the rest part in the later email.

I made a lot of attempts according to the past mail in the maillist, like change the Rmt in struct file, and change the linearization energy for Eu's s state. It still doesn't make any difference. I wonder anyone can give me some suggestion. Thank you in advance.

-------------------------------------------------------
Wenhao Hu
Department of Physics and Astronomy
University of Iowa

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