[Wien] help
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Dec 30 10:00:03 CET 2011
Just 2 additional remakrs to the answers you already had:
a) For a dual core Xeon system the mpi-parallel version is useless.
Don't worry about mpi-compilation and neglect it.
b) The commandline "x lapw2 -so -qtl" indicates that you included
spin-orbit coupling (maybe you accidentally clicked on SO somewhere ??)
In any case, SO calculations can only be done after running "initso_lapw",
which would create TiC.in2c for you (without initso you just have TiC.in2),
and is necessary for SO calculations.
Am 26.12.2011 07:21, schrieb arqum hashmi:
> dear users
> i am new user of wien2k. firstly i run the TiC example, and i find error in calculating DOS
> i am runing
> wien2k version10
> pentium (R) dual core Xenon processor
> operating system is linux
> fortran compiler 11.0.074
> math libraries 10.1.0.015
> Yes, I have already browsed the archives AND READ THE USERS GUIDE and the
> FAQ pages Peter provides, but I couldn't solve my problem that way.
> i have following error during DOS, please guide me about this
> Commandline: *x lapw2 -so -qtl *
> Program input is: *""*
>
> forrtl: severe (24): end-of-file during read, unit 5, file /home/hashumi/WIEN2k/TiC/TiC.in2c
> Image PC Routine Line Source
> lapw2c 0810B1CBUnknown Unknown Unknown
> lapw2c 0810A7EB Unknown Unknown Unknown
> lapw2c 080CF1DE Unknown Unknown Unknown
> lapw2c 0809EAF8 Unknown Unknown Unknown
> lapw2c 0809E782 Unknown Unknown Unknown
> lapw2c 080B51E1 Unknown Unknown Unknown
> lapw2c 080860FE MAIN__ 199 lapw2_tmp_.F
> lapw2c 0804A611 Unknown Unknown Unknown
> libc.so.6 563E8BE5 Unknown Unknown Unknown
> lapw2c 0804A541 Unknown Unknown Unknown
> 0.008u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> error: command /home/hashumi/WIEN2k/lapw2c lapw2.def failed
>
> thanks and regards
>
>
>
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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