Dear WIEN2k Community,

I want to calculate the joint density of states but I ran into some problems with parallel execution of x optic. I use only K-point parallelization and run the newest 14.2 version of WIEN2k.

When I do sequential calculations, it all works fine. But for bigger cases, and many K-points it is impossible to finish on one CPU. After I add the -p flag to the relevant procedures, the last output I see is: running OPTIC in parallel mode. From then, nothing happens. The optic_X.def files are generated, and an optic.error file containing "Error in Parallel OPTIC", nothing else. The code just stands still after that, no activity on CPUs.

A simple minimalistic example to reproduce the error:

init_lapw -bw -vxc 5 -rkmax 7 -numk 1000 -red 2
run_lapw -p
x kgen <<< 10000
x lapw1 -p
x lapw2 -fermi -p
x optic -p

The same set of calculations, without the -p flag, would work just fine. However, when I generate a bigger k-mesh and have a large number of atoms it is absolutely impossible to perform the calculations on a single core.

Regular k-point calculations (geometry optimization, bandstructures, etc.) work perfectly.

I attached my *.struct and *.inop, but they are not the problem in this case, since they work with sequential version as intended. This is just a super simple FCC Si calculation just for testing.

I would really appreciate any help. I tried to read through the mailing list, but couldn't find a similar problem.

Best regards,

Maciej Polak
Wroclaw University of Science and Technology

si                                                                             
F   LATTICE,NONEQUIV.ATOMS:  1                                                 
MODE OF CALC=RELA unit=bohr                                                    
 10.200000 10.200000 10.200000 90.000000 90.000000 90.000000                   
ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000
          MULT= 2          ISPLIT= 2
       1: X=0.87500000 Y=0.87500000 Z=0.87500000
Si         NPT=  781  R0=0.00010000 RMT= 2.16        Z: 14.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      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 0-1 0.00000000
 0-1 0 0.00000000
       2
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
       3
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       4
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
       5
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
       6
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
       7
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       8
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       9
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      10
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      11
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      12
-1 0 0 0.00000000
 0 1 0 0.75000000
 0 0 1 0.75000000
      13
 1 0 0 0.00000000
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      14
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      15
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      16
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      17
 1 0 0 0.75000000
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      18
-1 0 0 0.75000000
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      19
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 0 0 1 0.75000000
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      20
-1 0 0 0.75000000
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      21
 0 1 0 0.00000000
-1 0 0 0.75000000
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      22
 0 0 1 0.00000000
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      23
 0-1 0 0.75000000
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      24
 0 0-1 0.75000000
 0-1 0 0.75000000
 1 0 0 0.00000000
      25
 0 0 1 0.75000000
 0 1 0 0.75000000
-1 0 0 0.00000000
      26
 0 1 0 0.75000000
 0 0 1 0.75000000
-1 0 0 0.00000000
      27
 0 1 0 0.75000000
 1 0 0 0.75000000
 0 0-1 0.00000000
      28
 0 0 1 0.75000000
 1 0 0 0.75000000
 0-1 0 0.00000000
      29
 1 0 0 0.75000000
 0 0-1 0.00000000
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      30
-1 0 0 0.75000000
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      31
 1 0 0 0.75000000
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      32
-1 0 0 0.75000000
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      33
 0 0 1 0.75000000
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      34
 0 1 0 0.00000000
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      35
 0 1 0 0.75000000
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      36
 0 0 1 0.00000000
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-1 0 0 0.75000000
      37
 0 0-1 0.75000000
 0 1 0 0.00000000
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      38
 0-1 0 0.75000000
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      39
 0 0-1 0.00000000
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      40
 0-1 0 0.00000000
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      41
 0 0-1 0.75000000
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      42
 0-1 0 0.75000000
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      43
 0 0-1 0.00000000
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 0 1 0 0.75000000
      44
 0-1 0 0.00000000
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 0 0 1 0.75000000
      45
 0 1 0 0.75000000
 0 0-1 0.00000000
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      46
 0 0 1 0.75000000
 0-1 0 0.00000000
 1 0 0 0.75000000
      47
-1 0 0 0.00000000
 0 0 1 0.75000000
 0 1 0 0.75000000
      48
286   1       number of k-points, first k-point 
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
1             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
OFF           ON/OFF   writes MME to unit 4

Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>
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