Re: [Wien] 4p energy so low and unaligned access$B!!(B(hao@qs.t.u-tokyo.ac.jp)

[Peter Blaha]

You missed an important point:

It is NOT important what is valence or core in case.inst.

It is IMPORTANT, however, what separation energy you specified during 
initialization. Aparently you lowered the standard -6.0 Ry such that the 
3p of Ge becomes a valence state.

I've never seen the message you got in mixer, so I can't help.

> when I focus on Ge3N4, after I run 
run_lapw, 
I find that in the last > iteration of scf file sth like this appears:
> 
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ge        
> 
>           OVERALL ENERGY PARAMETER IS    0.3000
> 
>           OVERALL BASIS SET ON ATOM IS LAPW
> 
>           E( 1)=    0.3000
> 
>              APW+lo
> 
>           E( 1)=   -7.5200   E(BOTTOM)=   -7.615   E(TOP)=   -7.425
> 
>              LOCAL ORBITAL
> 
>           E( 2)=   -1.2250   E(BOTTOM)=   -1.560   E(TOP)=   -0.890
> 
>              APW+lo
> 
>           E( 2)=    0.3000
> 
>              LOCAL ORBITAL
> 
>           E( 0)=    0.3000
> 
>              APW+lo
> 
> In my inst file 3p of Ge is in core state and should not appear in
> bandenergy, so E(1) must be 4p, is it possible that 4p energy is below 4s so
> much? And if so, 4p should be input into corestate? I check the help031
> file, Q(UE) is not greater than Q(U), so there is no ghostband. Would you
> please help me? 
> 
> The second when I focus on another material, I run run_lapw and get
> information like this:
> 
>  
> 
> LAPW0 END
> 
>  LAPW1 END
> 
>  LAPW2 END
> 
>  CORE  END
> 
> mixer(10401): unaligned access to 0x60000000000498c1, ip=0x40000000000361b0
> 
> mixer(10401): unaligned access to 0x60000000000498c1, ip=0x40000000000361b0
> 
> mixer(10401): unaligned access to 0x60000000000498c1, ip=0x40000000000361b0
> 
> mixer(10401): unaligned access to 0x60000000000498c1, ip=0x40000000000361b0
> 
>  MIXER END
> 
> And program is still continue, what does that mean?
> 
> My computer is IA 64 tiger2 system with redhat linux and ifort, mkl70 with
> lib 64, wien2k_04.11. compile file is 
> 
>         -FR -mp -w -pad -ip -DINTEL_VML -tpp2 -ftz
> 
>         -L../SRC_lib -L/opt/intel/mkl70/lib/64 -Vaxlib -static
> -static-libcxa -pthread
> 
>        -DParallel'
> 
>        -lmkl_lapack -lmkl_ipf -lguide
> 
> I have compiled wien2k successfully. Could you please help me?
> 
>  
> 
> Thank you 
> 
>  
> 
> hao
> 
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------