[Wien] request

[Peter Blaha]

Most likely the problem is that you don't have a valid .processes file 
in your directory.
Without that, wien2k neglects the -p switch ...

Am 06.02.2014 10:36, schrieb Saleem Ayaz:
> Dear Sir
> I calculated the density of state in parallel mode by giving the command
> x lapw2c -p -qtl -up
> and it give this error. Why the calculation show problem in
> Nd3Si1.25Se7.energyup thoup I used -p
>
> forrtl: severe (24): end-of-file during read, unit 30, file
> /auto/scratch/khan/job_3984107.arien.ics.muni.cz/Nd3Si1.25Se7/Nd3Si1.25Se7.energyup
> Image              PC                Routine            Line        Source
> lapw2c             000000000061249A  Unknown               Unknown  Unknown
> lapw2c             0000000000610F96  Unknown               Unknown  Unknown
> lapw2c             00000000005BAF80  Unknown     Unknown  Unknown
> lapw2c             00000000005753FF  Unknown               Unknown  Unknown
> lapw2c             0000000000574907  Unknown               Unknown  Unknown
> lapw2c             0000000000594996  Unknown               Unknown  Unknown
> lapw2c             0000000000432A5E  fermi_                     43
>   fermi_tmp_.F
> lapw2c 0000000000473A83  MAIN__                    296  lapw2_tmp_.F
> lapw2c             000000000040418C  Unknown               Unknown  Unknown
> libc.so.6          00002B2A06156C8D  Unknown               Unknown  Unknown
> lapw2c             0000000000404089  Unknown               Unknown  Unknown
> ~
>
>
>
> On Thursday, February 6, 2014 9:48 AM, "tran at theochem.tuwien.ac.at"
> <tran at theochem.tuwien.ac.at> wrote:
> Hi,
>
> For a parallel calculation (-p), the orbitals energies are printed
> in case.energyup_1, case.energyup_2, etc. (the same for dn).
>
>
> On Thu, 6 Feb 2014, Saleem Ayaz wrote:
>
>  > Dear users
>  >  I run the scf for spin polarize calculation of Nd3Si1.25Se7 using
> GGA+U.
>  > I used the command runsp_lapw -p -ec 0.00001 -orb and converged the
> energy. The calculations
>  > are completed but Nd3Si1.25Se7.energyup and  Nd3Si1.25Se7.energydn
> are empty.
>  > Please help me what is the problem.
>  >
>  >
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671