[Wien] about compile and the example of TiC

[Peter Blaha]

Check the scf-file for labels with

:WAR

and read why the warning appeared.
Most likely, some larger QTL-B warnings were issued.

Eventually you may want to follow the suggestions given there.

Lo_wan_2005LDA+DMFT schrieb:
> //Dear Wien2k users,
> 
> I just compile WIEN2K in a PC-cluster, which is made by "Intel(R) Pentium(R) D CPU 3.20GHz".
> 
> The system I select is "Linux (Intel ifort 9 or 10 compiler + mkl 9.0 )"
> 
> Unfortunately, the machine do not install mkl. So the compiler options I use is:
> 
>  O   Compiler options:        -FR -mp1 -w -prec_div -pad -ip
>  L   Linker Flags:            $(FOPT) -L../SRC_lib -lpthread
>  P   Preprocessor flags       '-DParallel'
>  R   R_LIB (LAPACK+BLAS):     -llapack_lapw -lblas
> 
> Using these setting, I can compile WIEN2K. To check if everything is OK, I try to run TiC.
> 
> 
> TiC.inst:
> -------------
> Ti
> Ar 2  
> 3, 2,2.0  N
> 3, 2,0.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N
> C
> He 3  
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,0.0  N
> 2,-2,1.0  N
> 2,-2,0.0  N
> ****
> ****         END of input (instgen_lapw)
> 
> 
> TiC.struct
> ------------------
> Title                                      !
>                                      
> F   LATTICE,NONEQUIV.ATOMS:  2 225 Fm-3m                                       
> MODE OF CALC=RELA unit=ang                                                     
>   8.178738  8.178738  8.178738 90.000000 90.000000 90.000000                   
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Ti1        NPT=  781  R0=0.00010000 RMT=   2.15      Z: 22.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.50000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> C 1        NPT=  781  R0=0.00010000 RMT=   1.91      Z:  6.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMME!
>  TRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.0
> 0000000
>        1
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.00000000
> ....
> 
> 
> 
> My calculation finish smoothly with the default setting. But when I look the total energy, I find a problem
> 
> grep :ENE *.scf
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1784.121448
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1784.088879
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -1783.961754
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -1783.958429
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -1783.958502
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -1783.958181
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -1783.958174
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =        -1783.958162
> 
> I don't know why there are "//////*WARNING**//////". I know it is a problem!
> 
> I worry maybe it is due to the //////compiler options I used is not good. 
> 
> The CPU of the machine is "Inte!
>  l(R) Pentium(R) D CPU 3.20GHz", we install ifort but do not install wkl. I don't
> know how to do the ./siteconfig for my case? 
> 
> Also, I don't know who can give me the complete files for TiC. I don't know why I cannot find example for TiC 
> after I install WIEN2K.
> 
> Thanks
> 
> Wan
> ////
> 
> 
> ------------------------------------------------------------------------
> 轻松把Hotmail下载到本地，试试 Windows Live Mail。 立即尝试！ 
> <http://get.live.com/wl/all>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                      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/
--------------------------------------------------------------------------