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weird crashes when reading dyn file 
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Joined: Thu Jul 14, 2016 6:09 am
Posts: 33
University: POSTECH (Korea)
Post weird crashes when reading dyn file
Dear all,

I am facing a problem with very "mysterious" crashes on qe-6.3; I have a fairly large calculation and EPW keeps crashing whilst reading the dyn file associated with q-point 2 (in total there are 8 q-points)

Code:
forrtl: severe (59): list-directed I/O syntax error, unit 81, file /scratch/chwolf/./save/calc.dyn_q2
Image              PC                Routine            Line        Source             
epw.x              0000000000FAF3A3  Unknown               Unknown  Unknown
epw.x              0000000000FED2FC  Unknown               Unknown  Unknown
epw.x              0000000000FEB4E6  Unknown               Unknown  Unknown
epw.x              00000000004752D1  readmat_shuffle2_         294  readmat_shuffle2.f90
epw.x              000000000042200A  elphon_shuffle_wr         427  elphon_shuffle_wrap.f90
epw.x              0000000000412FEE  MAIN__                    150  epw.f90
epw.x              000000000041232E  Unknown               Unknown  Unknown
libc-2.17.so       00002B06785E7C05  __libc_start_main     Unknown  Unknown
epw.x              0000000000412229  Unknown               Unknown  Unknown


the respective file looks completely normal

Code:
Dynamical matrix file
--                                                                         
  3   20  8 16.1171677  1.3947156  0.9692352  0.0000000  0.0000000  0.0000000
           1  'Pb  '    188851.246969807     
           2  'Cs  '    121135.497000590     
           3  'Br  '    72828.0407233371     
    1    1      0.0000000000      0.6973578045      0.0000000000
    2    1      0.5000000000      0.0000000000      0.4846176050
    3    1      0.5000000000      0.6973578045      0.4846176050
    4    1      0.0000000000      0.0000000000      0.0000000000
    5    2      0.5570727540      0.3486789022      0.0154918030
    6    2      0.9429272460      1.0460367068      0.5001094080
    7    2      0.4429272460      1.0460367068      0.9537434070
    8    2      0.0570727540      0.3486789022      0.4691258020
    9    3      0.2930691970      0.6447902256      0.1981659231
   10    3      0.2069308030      1.3421480301      0.6827835281
   11    3      0.2069308030      0.7499253834      0.6827835281
   12    3      0.7069308030      1.3421480301      0.7710692869
   13    3      0.7069308030      0.7499253834      0.7710692869
   14    3      0.7930691970      0.0525675789      0.2864516819
   15    3      0.7930691970      0.6447902256      0.2864516819
   16    3      0.2930691970      0.0525675789      0.1981659231
   17    3      0.0137354160      1.0460367068      0.0701888503
   18    3      0.4862645840      0.3486789022      0.5548064553
   19    3      0.9862645840      0.3486789022      0.8990463597
   20    3      0.5137354160      1.0460367068      0.4144287547

     Dynamical  Matrix in cartesian axes

     q = (    0.000000000   0.000000000  -0.515870652 )

    1    1
  0.06204696  0.00000000    0.00159792  0.00000000    0.00125248  0.00000000
  0.00159792  0.00000000    0.06703137  0.00000000   -0.00435491  0.00000000
0.00125248  0.00000000   -0.00435491  0.00000000    0.08345294  0.00000000


and I am sure I have enough memory (it uses about 40 GB of the 120 GB requested RAM); however it crashes everytime at this point

Code:
   ===================================================================
     irreducible q point #    2
     ===================================================================

     Symmetries of small group of q:  4

     Number of q in the star =    2
     List of q in the star:
          1   0.000000000   0.000000000  -0.498642107
          2   0.000000000   0.000000000   0.498642107



Can anyone spot what might be wrong here? I checked bands, wannierization and phonons and they are all in excellent agreement with literature/DFT results so I think the problem lies probably elsewhere...

Best,
Chris


Mon Jan 07, 2019 12:28 pm
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Joined: Tue Mar 21, 2017 7:11 pm
Posts: 7
University: BinghamtonUniversity
Post Re: weird crashes when reading dyn file
Hi Chrisewolf,

The problem may be due to the inconsistency between the phonon q-points that you have given in the epw input and the one you have calculated. Your dynamical matrix file has q = ( 0.000000000 0.000000000 -0.515870652 ), but you have "0.000000000 0.000000000 -0.498642107" in the input for the second q-point.

I hope this works. Please let us know.

Best,


Mon Jan 07, 2019 7:33 pm
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Joined: Thu Jul 14, 2016 6:09 am
Posts: 33
University: POSTECH (Korea)
Post Re: weird crashes when reading dyn file
Someone should hit me with a stick every time I blindly copy and paste old input files... ;(


Thanks hpaudya1, that was indeed the problem!

Best,
Chris


Tue Jan 15, 2019 4:56 am
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Joined: Tue Mar 21, 2017 7:11 pm
Posts: 7
University: BinghamtonUniversity
Post Re: weird crashes when reading dyn file
Great to know that your problem is resolved !! you are welcome.

Best,
Hari Paudyal


Wed Jan 16, 2019 9:35 pm
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