[Wien] error in doing bandstructure cal

[Peter Blaha]

Probably you only did:

x lapw1 -up -band

but not the  -dn command.

lapw2 needs both spins on the same k-mesh.

Am 08.08.2023 um 18:35 schrieb Neetu Malik:
> Hello everyone, trying to produce bandstructure but getting following 
> error, please guide:
> Commandline: *x lapw2 -band -qtl -up *
> Program input is: *""*
>
> At line 72 of file fermi_tmp_.F (unit = 29, file = 'Sr2FeRuO6.energydn')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
>
> Error termination. Backtrace:
> #0  0x153ad1823ad0 in ???
> #1  0x153ad1824649 in ???
> #2  0x153ad182527f in ???
> #3  0x153ad1a7bc4d in ???
> #4  0x561e799d5c44 in ???
> #5  0x561e79a01035 in ???
> #6  0x561e799a80fe in ???
> #7  0x153ad1229d8f in __libc_start_call_main
> 	at ../sysdeps/nptl/libc_start_call_main.h:58
> #8  0x153ad1229e3f in __libc_start_main_impl
> 	at ../csu/libc-start.c:392
> #9  0x561e799a8184 in ???
> #10  0xffffffffffffffff in ???
> 0.423u 0.530s 0:00.28 339.2%	0+0k 0+184io 0pf+0w
> error: command   /home/neetu/Desktop/wien/lapw2 uplapw2.def   failed
>
>
> _______________________________________________
> 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

-- 
-----------------------------------------------------------------------
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
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230808/8f91bd68/attachment.htm>