[CPMD-list] different results from P4 and Opteron

[Sombat Ketrat]

Hi CPMD users,

I just recompiled the CPMD for Opteron system with pgf90 v.5.2-4 without 
any error. First I check the binary with the testing jobs provided by 
cpmd.org.
For the job with use VANDERBILT PP (1,4-benzoquinone), I got the 
difference resulting energies and VANDERBILT AUGMENTATION CHARGES (as 
show below) from p4 and Opteron.


 From p4
 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
 ATOM TYPE    NR. OF ATOMS        CHARGE
       C           6               0.109
       H           4               0.031
       O           2               0.671

 (K+E1+L+N+X)           TOTAL ENERGY =          -68.29852349 A.U.
 (K)                  KINETIC ENERGY =           36.54586290 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =          -53.52384683 A.U.
 (S)                           ESELF =           57.18172686 A.U.
 (R)                             ESR =            2.52225757 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -47.37768022 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           14.54679859 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =          -18.48965791 A.U.
          GRADIENT CORRECTION ENERGY =           -0.90231055 A.U.

 ****************************************************************

 From Opteron
 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
 ATOM TYPE    NR. OF ATOMS        CHARGE
       C           6               0.113
       H           4               0.030
       O           2               0.654
 
 (K+E1+L+N+X)           TOTAL ENERGY =          -67.89932393 A.U.
 (K)                  KINETIC ENERGY =           36.56814850 A.U.
 (E1=A-S+R)     ELECTROSTATIC ENERGY =          -53.59726876 A.U.
 (S)                           ESELF =           57.18172686 A.U.
 (R)                             ESR =            2.52225757 A.U.
 (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -47.07160624 A.U.
 (N)      N-L PSEUDOPOTENTIAL ENERGY =           14.53283358 A.U.
 (X)     EXCHANGE-CORRELATION ENERGY =          -18.33143101 A.U.
          GRADIENT CORRECTION ENERGY =           -0.88939362 A.U.

 ****************************************************************

Are there anything gone wrong with my binary file. Where is the souce of 
the different results? I also attach the input filed output provided by 
cpmd.org and my calculated outputs as well.

Thank you in advanced.
Sombat

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