[Wien] The "segmentation fault" in LAPW2

[danata at kinetic.ac.donetsk.ua]

Dear Peter Blaha and all Wien2k users,

I'm calculating the optical properties of the periodic 2-dimentional 
multilayered magnetic structures, such as [Ni(1ML)/Cu(1ML)]_{x} , x is the 
number of the periods.  

I use the supercell approach to simulate the 2-D structure with 10-12 
vacuum layeres in z- direction. I converge the scf with the charge 
convergence criteria 

 runsp_lapw -i 80 -cc 0.0001 -so

, increasing the k-point number in 
case.klist to get the k-point convergence.

 The problem is that at some stage, after the successfully converged scf 
with k-list, generated for 300 k-points in the hole BZ (ndiv=(14 14 
1)) 
the further increase of k-point number leads to the "segmentation fault" 
in LAPW2 -up. 
 
For example, this problem  appeares for the structure 
[Ni(1ML)/Cu(1ML)]_{3} for the k-list with 580 k-points in BZ, ndiv=(16 16 
1), while the case of [Ni(1ML)/Cu(1ML)]_{2} was converged up to 2000 
k-points in BZ, ndiv= (25 25 3) without any troubles.

I would be very much obliged to you if you could help me to avoid this 
problem. 

Please, find the files "case.struct" and "case.dayfile"  for 
[Ni(1ML)/Cu(1ML)]_{3} in the attachment.

Thank you in advance.

Best regards,

Nataliya Dadoenkova.
 
 

 

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Ni1Cu1_t_n                               s-o calc. M||  0.00  0.00  1.00       
P                            6                                                 
             RELA                                                              
  4.824473  4.824473 47.810090 90.000000 90.000000 90.000000                   
ATOM= -1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT=-2
Ni         NPT=  781  R0=.000050000 RMT=   2.39000   Z:  28.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -2: X=0.00000000 Y=0.00000000 Z=0.42857140
          MULT= 1          ISPLIT=-2
Cu         NPT=  781  R0=.000050000 RMT=   2.39000   Z:  29.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -3: X=0.50000000 Y=0.50000000 Z=0.35714290
          MULT= 1          ISPLIT=-2
Ni         NPT=  781  R0=.000050000 RMT=   2.39000   Z:  28.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -4: X=0.00000000 Y=0.00000000 Z=0.28571430
          MULT= 1          ISPLIT=-2
Cu         NPT=  781  R0=.000050000 RMT=   2.39000   Z:  29.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM= -5: X=0.50000000 Y=0.50000000 Z=0.21428570
          MULT= 1          ISPLIT=-2
Ni         NPT=  781  R0=.000050000 RMT=   2.39000   Z:  28.00000              
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=0.14285710
          MULT= 1          ISPLIT=-2
Cu         NPT=  781  R0=.000050000 RMT=   2.39000   Z:  29.00000              
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   4      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.0000000
       1   A   1 so. oper.  type  orig. index
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       2   A   4
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       3   A   5
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       4   A   8
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Calculating Ni1Cu1_t_n in /data/danata/danata_Halle/KAISERSL/Ni1Cu1_t_n
on lion3

    start 	(Tue Dec 30 13:55:48 NFT 2003) with lapw0 (90/20 to go)
>   lapw0 	(13:55:48) 18.7u 0.0s 0:30 62% 734+24294k 0+0io 8pf+0w
>   lapw1  -c -up  	(13:56:19) 111.5u 1.3s 3:45 50% 652+101263k 0+0io 942pf+0w
>   lapw1  -c -dn  	(14:00:05) 111.6u 1.1s 3:45 49% 654+101451k 0+0io 939pf+0w
>   lapwso -up -c  	(14:03:52) 41.0u 1.5s 1:23 51% 514+16408k 0+0io 5pf+0w
>   lapw2 -c -up -so 	(14:05:17) Segmentation fault
0.6u 0.0s 0:02 29% 772+2743k 0+0io 33pf+0w

>   stop error