From: hammad_ta...@hotmail.com
To: wien-boun...@zeus.theochem.tuwien.ac.at
Subject: Error in lapw1
Date: Fri, 22 Apr 2016 23:58:14 +0000




Dear all 
I am trying to perform spin polarized calculations for Er2Fe14Si3. I first of 
all get the structure file of the parent compound namely " Er2Fe17". Therefore, 
I substituted Si into Fe atoms. I have used 50 k-points and RKMAX of 7.
However, I got this error:
 " Error in LAPW1 'SELECT' - no energy limits found for atom   6  L= 0          
    'SELECT' - E-bottom   -0.10368   E-top -200.00000 " !!!!!!.

I used the following structure file for the parent compound :
blebleble                                                                       
H   LATTICE,NONEQUIV.ATOMS   6  194 P63/mmc 
MODE OF CALC=RELA unit=bohr
 15.956281 15.956281 15.623878 90.000000 90.000000120.000000
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT=15
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
      -1: X=0.00000000 Y=0.50000000 Z=0.00000000
      -1: X=0.50000000 Y=0.00000000 Z=0.50000000
      -1: X=0.50000000 Y=0.50000000 Z=0.00000000
      -1: X=0.00000000 Y=0.50000000 Z=0.50000000
Fe         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  26.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33000000 Y=0.95940000 Z=0.25000000
          MULT=12          ISPLIT=15
      -2: X=0.37060000 Y=0.33000000 Z=0.75000000
      -2: X=0.04060000 Y=0.37060000 Z=0.25000000
      -2: X=0.67000000 Y=0.04060000 Z=0.75000000
      -2: X=0.62940000 Y=0.67000000 Z=0.25000000
      -2: X=0.95940000 Y=0.62940000 Z=0.75000000
      -2: X=0.04060000 Y=0.67000000 Z=0.25000000
      -2: X=0.37060000 Y=0.04060000 Z=0.75000000
      -2: X=0.33000000 Y=0.37060000 Z=0.25000000
      -2: X=0.95940000 Y=0.33000000 Z=0.75000000
      -2: X=0.62940000 Y=0.95940000 Z=0.25000000
      -2: X=0.67000000 Y=0.62940000 Z=0.75000000
Fe         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  26.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.10590000
          MULT= 4          ISPLIT=15
      -3: X=0.66666667 Y=0.33333333 Z=0.60590000
      -3: X=0.33333333 Y=0.66666667 Z=0.39410000
      -3: X=0.66666667 Y=0.33333333 Z=0.89410000
Fe         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  26.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16510000 Y=0.33020000 Z=0.98360000
          MULT=12          ISPLIT=15
      -4: X=0.83490000 Y=0.16510000 Z=0.48360000
      -4: X=0.66980000 Y=0.83490000 Z=0.98360000
      -4: X=0.83490000 Y=0.66980000 Z=0.48360000
      -4: X=0.16510000 Y=0.83490000 Z=0.98360000
      -4: X=0.33020000 Y=0.16510000 Z=0.48360000
      -4: X=0.66980000 Y=0.83490000 Z=0.51640000
      -4: X=0.83490000 Y=0.66980000 Z=0.01640000
      -4: X=0.16510000 Y=0.83490000 Z=0.51640000
      -4: X=0.33020000 Y=0.16510000 Z=0.01640000
      -4: X=0.16510000 Y=0.33020000 Z=0.51640000
      -4: X=0.83490000 Y=0.16510000 Z=0.01640000
Fe         NPT=  781  R0=.000050000 RMT=   2.00000   Z:  26.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT=15
      -5: X=0.66666667 Y=0.33333333 Z=0.25000000
Er         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  68.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT=15
      -6: X=0.00000000 Y=0.00000000 Z=0.75000000
Er         NPT=  781  R0=.000010000 RMT=   2.00000   Z:  68.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   0      NUMBER OF SYMMETRY OPERATIONS  

and after substitution:

blebleble                                                                      
H   LATTICE,NONEQUIV.ATOMS:  6194_P63/mmc                                      
MODE OF CALC=RELA unit=bohr                                                    
 15.956281 15.956281 15.623878 90.000000 90.000000120.000000                   
ATOM  -1: X=0.50000000 Y=0.00000000 Z=0.00000000
          MULT= 6          ISPLIT= 8
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
      -1: X=0.00000000 Y=0.50000000 Z=0.50000000
      -1: X=0.00000000 Y=0.50000000 Z=0.00000000
      -1: X=0.50000000 Y=0.00000000 Z=0.50000000
      -1: X=0.50000000 Y=0.50000000 Z=0.00000000
Si         NPT=  781  R0=0.00010000 RMT=    1.8300   Z: 14.0                   
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.33000000 Y=0.95940000 Z=0.25000000
          MULT=12          ISPLIT= 8
      -2: X=0.67000000 Y=0.04060000 Z=0.75000000
      -2: X=0.37060000 Y=0.33000000 Z=0.75000000
      -2: X=0.62940000 Y=0.67000000 Z=0.25000000
      -2: X=0.95940000 Y=0.33000000 Z=0.75000000
      -2: X=0.04060000 Y=0.67000000 Z=0.25000000
      -2: X=0.04060000 Y=0.37060000 Z=0.25000000
      -2: X=0.95940000 Y=0.62940000 Z=0.75000000
      -2: X=0.62940000 Y=0.95940000 Z=0.25000000
      -2: X=0.37060000 Y=0.04060000 Z=0.75000000
      -2: X=0.67000000 Y=0.62940000 Z=0.75000000
      -2: X=0.33000000 Y=0.37060000 Z=0.25000000
Fe         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.10590000
          MULT= 4          ISPLIT= 4
      -3: X=0.66666667 Y=0.33333333 Z=0.89410000
      -3: X=0.66666666 Y=0.33333333 Z=0.60590000
      -3: X=0.33333334 Y=0.66666667 Z=0.39410000
Fe         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 26.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.16510000 Y=0.33020000 Z=0.98360000
          MULT=12          ISPLIT= 8
      -4: X=0.83490000 Y=0.66980000 Z=0.01640000
      -4: X=0.83490000 Y=0.16510000 Z=0.48360000
      -4: X=0.16510000 Y=0.83490000 Z=0.51640000
      -4: X=0.33020000 Y=0.16510000 Z=0.48360000
      -4: X=0.66980000 Y=0.83490000 Z=0.51640000
      -4: X=0.66980000 Y=0.83490000 Z=0.98360000
      -4: X=0.33020000 Y=0.16510000 Z=0.01640000
      -4: X=0.83490000 Y=0.66980000 Z=0.48360000
      -4: X=0.16510000 Y=0.33020000 Z=0.51640000
      -4: X=0.16510000 Y=0.83490000 Z=0.98360000
      -4: X=0.83490000 Y=0.16510000 Z=0.01640000
Fe         NPT=  781  R0=0.00005000 RMT=    2.1700   Z: 26.0                   
LOCAL ROT MATRIX:    0.0000000-0.5000000 0.8660254
                     0.0000000-0.8660254-0.5000000
                     1.0000000 0.0000000 0.0000000
ATOM  -5: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -5: X=0.66666667 Y=0.33333333 Z=0.25000000
Er         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 68.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.00000000 Y=0.00000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -6: X=0.00000000 Y=0.00000000 Z=0.75000000
Er         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 68.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       1
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
-1 1 0 0.00000000
 0 1 0-0.00000000
 0 0 1 0.00000000
       4
 0-1 0-0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       5
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       6
 0-1 0-0.00000000
 1-1 0-0.00000000
 0 0 1 0.00000000
       7
 0 1 0 0.00000000
 1 0 0-0.00000000
 0 0-1 0.00000000
       8
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      10
 1-1 0 0.00000000
 1 0 0-0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.50000000
      13
 0-1 0-0.00000000
 1-1 0-0.00000000
 0 0-1 0.50000000
      14
-1 1 0 0.00000000
 0 1 0-0.00000000
 0 0-1 0.50000000
      15
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.50000000
      16
 0 1 0 0.00000000
 1 0 0-0.00000000
 0 0 1 0.50000000
      17
 0-1 0-0.00000000
-1 0 0 0.00000000
 0 0-1 0.50000000
      18
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
      19
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.50000000
      20
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.50000000
      21
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
      22
 1-1 0 0.00000000
 1 0 0-0.00000000
 0 0 1 0.50000000
      23
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.50000000
      24
Would you help me please.
Thanks alot 
Tarek Hammad.
                                                                                
  
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