[Wien] about compile and the example of TiC

[Lo_wan_2005LDA+DMFT]

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 SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       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 "Intel(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


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