[Wien] testerror: Error in Parallel LAPW2 (hao)

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Dear Dr. P.Blaha:

  Thank you for reply. I still have some problems. 

The scf did not complete even one iteration. I think there were some errors
in case.in1. but I just followed files about LAPW by Dr. S.Cottenier. first
I run scf by default parameters, then run DOS and according to that, I
changed parameters in case.in1. for overall energy, I used the middle of
valence region. For special energy, I used the main weight of the occupied
part of each partial band with a step 0.001. For LO, I used the mean value
of bottom and top with 0.010. With LAPW basis for all. Apparently in DOS the
zero point is Fermi energy, and I took this into account when calculating
special energy. Is all right? 

 

Here with some part of helpup_1031:

K-POINT:  0.0000  0.0000  0.0000  1401  91           1

  BAND#   1  E= -1.23270  WEIGHT= 0.0010000

  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000

  L= 1    0.00595       0.006     0.000     0.000     0.000     0.000

  L= 2   48.62869  ********** 39650.872********************-40667.553

  D-EG:   0.00000       0.000     0.000     0.000     0.000     0.000

 D-T2G:  48.62869  ********** 39650.872********************-40667.553

  L= 3    0.00037       0.000     0.000     0.000     0.000     0.000

  L= 4    0.00025       0.000     0.000     0.000     0.000     0.000

  L= 5    0.00047       0.000     0.000     0.000     0.000     0.000

  L= 6    0.00002       0.000     0.000     0.000     0.000     0.000

  BAND#   2  E= -1.23270  WEIGHT= 0.0010000

  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000

  L= 1    0.00595       0.006     0.000     0.000     0.000     0.000

  L= 2   48.62869  ********** 39650.872********************-40667.553

  D-EG:   0.00000       0.000     0.000     0.000     0.000     0.000

 D-T2G:  48.62869  ********** 39650.872********************-40667.553

  L= 3    0.00037       0.000     0.000     0.000     0.000     0.000

  L= 4    0.00025       0.000     0.000     0.000     0.000     0.000

  L= 5    0.00047       0.000     0.000     0.000     0.000     0.000

  L= 6    0.00002       0.000     0.000     0.000     0.000     0.000

 

And case.in1

WFFIL        (WFPRI, SUPWF)

  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.25    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 2   0.38      0.001 CONT 0

 2   0.30      0.010 CONT 0

 0   0.05      0.001 CONT 0

 1   0.30      0.001 CONT 0

  0.25    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 2   0.43      0.001 CONT 0

 2   0.30      0.010 CONT 0

 0   0.09      0.001 CONT 0

 1   0.34      0.001 CONT 0

  0.25    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0   0.16      0.001 CONT 0

 0   0.30      0.010 CONT 0

 1   0.38      0.001 CONT 0

K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window

 

Thank you very much.

 

hao

 

 

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