[Wien] EOF error during init_so_lapw

[Long Zhang]

Oh, I see, I got it.
Thank you Prof Marks and Prof Blaha for the quick response.

Best,
Long

On Wed, Apr 16, 2025 at 3:37 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> run_lapw is for a non spin polarized case, but in init_so you answered
> that you have spin polarisation.
>
> ---
> Emeritus Professor Laurence Marks (Laurie)
> www.numis.northwestern.edu
> https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Wed, Apr 16, 2025, 15:31 Long Zhang via Wien <
> wien at zeus.theochem.tuwien.ac.at> wrote:
>
>> Dear Prof Blaha and WIEN2k users,
>>
>> I got an EOF error while executing the "init_so_lapw" of the current
>> version of wien2k.
>> I am running a non-mpi install of the code.
>> It happened at the step when I answered yes for a spin polarized case.
>> The error message is copied at the end of the email. What should I do to
>> fix this?
>>
>> Before running "init_so_lapw", I did "init_lapw -prec 2" then “run_lapw
>> -cc 0.0001 -ec 0.0001”, and there were no errors.
>>
>> ------------ the error message ------------
>>
>> Do you have a spinpolarized case (and want to run symmetso) ? (y/N) y
>> At line 38 of file make_clm.f (unit = 56, file = 'TbNi2Ge2.clmup_so')
>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
>> marker, possibly use REWIND or BACKSPACE
>>
>> Error termination. Backtrace:
>> #0  0x15236648e2e2 in ???
>> #1  0x15236648ede9 in ???
>> #2  0x15236648f93f in ???
>> #3  0x1523666dbdfd in ???
>> #4  0x42377b in ???
>> #5  0x4050ef in ???
>> #6  0x4012ec in ???
>> #7  0x15236613724c in ???
>> #8  0x401329 in _start
>>         at ../sysdeps/x86_64/start.S:120
>> #9  0xffffffffffffffff in ???
>> 0.052u 0.049s 0:00.19 47.3%     0+0k 20+2816io 0pf+0w
>> error: command
>> /global/common/software/m1515/lzhang/wien2k_24.1/symmetso symmetso.def
>> failed
>> The number of non-equivalent atoms did not change
>>  A new structure for SO calculations has been created (_so).
>>  If you commit it will create new  TbNi2Ge2.struct, in1(c), in2c, inc,
>>  clmsum/up/dn, vspup/dn, vnsup/dn, tausum/up/dn and r2v/dn files.
>>  (Please SAVE any previous calculations)
>>
>> ------------ the error message ------------
>>
>> Thanks,
>> Long
>>
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>
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