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

[=?iso-2022-jp?B?GyRCMiZaXxsoQg==?=]

Hi eneryone:

  Now I am calculating semiconductor and faced two problems. The first one:
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

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