[Wien] EOF error during init_so_lapw

[Peter Blaha]

When you do

init_lapw ...       without  -sp

and   run_lapw   and not    runsp_lapw

then you do not have a "spinpolarized case" and cannot answer "yes" to 
this question in init_so.


Am 16.04.2025 um 22:24 schrieb Long Zhang via Wien:
> 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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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