[Wien] Re-regarding the spin orbit calculations

Gavin Abo gsabo at crimson.ua.edu
Thu Aug 31 14:17:50 CEST 2017


Are you using the latest WIEN2k version? I think this gfortran error 
only occurred in a older WIEN2k version:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11575.html

On 8/30/2017 11:30 PM, mandeep hooda wrote:
> Dear Wien2k users,
>                    I am facing problems in DOS calculations for spin-orbit coupling of non-magnetic case. I run the calculations according to youtube videos. Calculations converged without any error, but in DOS, it is showing error given below, which is difficult to understand. Please give some constructive suggestions. Thanking you in advance
> At line 30 of file kptin_nv.F (unit = 10, file = './Zr3Te_SO.vectorup')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
> 1.2u 0.0s 0:01.22 99.1% 0+0k 0+27384io 0pf+0w
> error: command   /home/csy/wein2k/WEIN2k/lapwso lapwso.def   failed
>
> Regards
> Mandeep Kumar Hooda
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