[CPMD-list] Some words in output files

[Keta Jones]

 Dear All,
My out put file of geometry optimization is as
follows.
Please help to understand the terms like GEMAX, GNMAX,
GNORM, CNSTR in just following few lines and also in
after ward line.I mean these terms also appear after
every 4/5 or 10 steps as summary.I want to know what
is the significance of these terms towards the
geometry optimization.How do we know that our system
has reached the perfect optimized geometry.

Thanks in advance,
keta
================================================================
 =                  GEOMETRY OPTIMIZATION            
         =

================================================================
 NFI      GEMAX       CNORM           ETOT      
DETOT      TCPU
 EWALD SUM IN REAL SPACE OVER  1* 1* 1 CELLS
   1  3.568E-05   2.478E-06     -32.068434 
-3.207E+01     10.58
   2  4.127E-05   1.016E-06     -32.068434 
-1.064E-07     10.77
   3  1.768E-05   4.957E-07     -32.068434 
-3.922E-08     10.79
   4  3.217E-06   2.835E-07     -32.068434 
-4.823E-09     11.19
======================================================
 *** TOTAL STEP NR.     4           GEOMETRY STEP NR.
    1  ***
 *** GNMAX=  7.760103E-04                ETOT=  
-32.068434  ***
 *** GNORM=  4.191947E-04               DETOT=   
0.000E+00  ***
 *** CNSTR=  0.000000E+00                TCPU=       
43.37  ***

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

=====
Keta
**************************************************************************************


		
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