[Wien] EOF error during init_so_lapw

[Long Zhang]

Dear Prof Blaha and WIEN2k users,

Following my previous question and the correction,
I answered no for a spin polarized case in the init_so_lapw step, and the
previous error is gone.
Then, in the next step I executed "run_lapw -cc 0.0001 -ec 0.0001 -so", so
overall I have done
init_lapw -prec 2
run_lapw -cc 0.0001 -ec 0.0001
init_so_lapw
run_lapw -cc 0.0001 -ec 0.0001 -so
Then it throws a segmentation error shown below.
What could be the cause? Should I do everything all over again?

zhang714 at perlmutter:login37:/pscratch/sd/z/zhang714/wien2k_jobs/TbNi2Ge2>
run_lapw -cc 0.0001 -ec 0.0001 -so
STOP  LAPW0 END
STOP  LAPW1 END
STOP LAPWSO END

Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.

Backtrace for this error:
#0  0x14b7c537f862 in ???
#1  0x14b7c537e8f5 in ???
#2  0x14b7c4f8ed6f in ???
#3  0x472043 in ???
#4  0x47053d in ???
#5  0x45da4f in ???
#6  0x402c3c in ???
#7  0x14b7c4f791fc in ???
#8  0x402cc9 in _start
        at ../sysdeps/x86_64/start.S:120
#9  0xffffffffffffffff in ???
Segmentation fault

>   stop error

Best,
Long

On Wed, Apr 16, 2025 at 3:46 PM Long Zhang <lzhang7 at ameslab.gov> wrote:

> 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
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
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