[Wien] Installation problems in WIEN2k13.1

[Peter Blaha]

I don't think there is a compilation problem in lapw2.

Check the output1 file. The semicore states should have "similar" 
eigenvalues, thus we check now if you have an eigenvalue at one k-point 
eg. at -6 Ry, but on all others at -4 Ry. This would indicate a ghoststate.

Compare runs with your old version and the new one to find where the 
problem is.

On 07/09/2013 08:38 AM, Krisna Swaroop Sharma wrote:
> Dear Prof. Blaha $ Other Experts
>            We are trying to install WIEN2k13.1 rather than upgrading
> earlier version WIEN2k10.1, but we are facing some problems. Need your
> help and guidance to do it successfully. The details of hardware and
> software are as follows:
> 1) We are using INTEL dual core system with 2Gb RAM and 250 Gb hard disk
> 2) Plateform is Ubantu 12
> 3) We are using gfortran compiler and GotoBlas library installed on the
> system and hence give  'V' option in compilation
> 4) While compiling we use gfortran and gcc options in compilation
>
> During compilation it does not give any errors but warnings are obtained
> regarding the mismatch and delete feature.
>
> We tried to check the WIEN2k13.1 installed by us  for TiC and observed
> that Tic.struct is successfully generated, initilization is also done
> without any errors but when we run scf cycle for energy convergence
> .0001 and charge convergence .001, in first cycle itself it passed
> through lapw0, lapw1 but in lapw2 it gives error like:       "Error in LAPW2
>   'LAPW2' - semicore band-ranges too large, ghostbands ?"
> The messages obtained in  lapw2 is attached herewith for your kind perusal.
>
> Kindly help us to resolve the problem and install wien2k13.1 successfully.
>
> with kind regards
> Yours sincerely
>
> K.S. Sharma
> The IIS University
> Jaipur, India
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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