[CPMD-list] question about 'PROGRAM STOPS IN SUBROUTINE RHOOFR| TOTAL DENSITY SUMS ARE NOT EQUAL'

[=?gb2312?B?xe2yqQ==?=]

Dear list,

I have used CPMD for wavefunction optimization of 
a TiO2 cluster (Ti38O76). At first, it is failed
to converge, so I added 'PCG MINIMIZE' in the &CPMD
section, then, after a few steps, I got the following 
output,

..
 IN FOURIER SPACE:                               912.000000000000
 IN REAL SPACE:                                  912.091989357280
 STOPGM! STACK OF MAIN CALLS:
 STOPGM! CALL    FORCEDR
 STOPGM! CALL     FORCES
 STOPGM! CALL     RHOOFR

 PROGRAM STOPS IN SUBROUTINE RHOOFR| TOTAL DENSITY SUMS ARE NOT EQUAL
..

Is anybody can tell me what's the problem?The whole .inp 
and .out files are attached.

I have used the Vanderbilt's code to generated a
uspp file for Ti. (O is obtained from the uspp library) 
>From the previous mailing list, a bad uspp seems to
occur the similar problem, so the uspp file is also 
attached, as I can not be sure whether the uspp I have
generated is good or bad for this situation. 

The structure of the cluster is obtained from anatase
crystal structure.

Below is the main body of input
&CPMD
	OPTIMIZE WAVEFUNCTION
	INITIALIZE WAVEFUNCTION RANDOM
         (PCG MINIZINE    <<<<<<<<<<<I added it for the second run)
	CONVERGENCE ORBITALS
	1.0e-6
	MAXSTEP
	100
&END

&DFT
	FUNCTIONAL PBE
	GC-CUTOFF
	5.0e-6
&END

&SYSTEM
	SYMMETRY
	CUBIC
	SCALE S=1
	CELL
	19.044 1.0 1.0 0 0 0
	CUTOFF
	25.0
&END

&ATOMS
	ATOMIC CHARGES
	4.0           
	-2.0

*Ti-gpbe.uspp FORMATTED
  LMAX=D
  38
   ...
  specification
   ...
                      
*O-gpbe.uspp FORMATTED
	LMAX=P              
  76
   ...               
  specification
   ...
&END  


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