[CPMD-list] Geoopt stops when GNMAX tolerance is not reached

[liu liuxiandong]

Dear Axel and CPMD users,

I performed a Geoopt with the following setting,
 CONVERGENCE ADAPT
 0.02
 CONVERGENCE INITIAL
 1.0D-4
 CONVERGENCE ORBITALS
 1.0D-6
 CONVERGENCE GEOMETRY
 1.0D-4

When the run stopped, the end of the output file reads,

 *** TOTAL STEP NR.    98           GEOMETRY STEP NR.     24  ***
 *** GNMAX=  1.767728E-02 [2.26E-06]     ETOT=   -887.429341  ***
 *** GNORM=  3.085910E-03               DETOT=     1.346E-08  ***
 *** CNSTR=  0.000000E+00                TCPU=         28.43  ***
 ****************************************************************
================================================================
 =              END OF GEOMETRY OPTIMIZATION                    =


That is ,the convergence has not been achieved but it stops.
Is that because DETOT also works ? Then how to set that DETOT tolerance ?

Thanks for your suggestions.



Xiandong Liu