[CPMD-list] Error on wavefunction optimization

[Dai Ling]

Hi:
 
I am running a program with a copper atom diffusing in some simple polymers. The pseudopotential of copper was generated by fpi98PP. First I need to run a wavefuntion optimization. However, it fails with error information in the output file as shown here. Who can help me to point out what is going wrong? 
 
Thanks in advance!!
 
Scott
 
Output file:
 
 NFI      GEMAX       CNORM           ETOT        DETOT      TCPU 
   1  2.614E-01   5.330E-03    -386.960991    0.000E+00     22.34 
   2  9.517E-01   5.516E-03    -416.181864   -2.922E+01     21.97 
   3  1.906E+00   5.704E-03    -426.937920   -1.076E+01     22.34 
   4  7.482E-01   5.069E-03    -435.833637   -8.896E+00     22.53 
   5  3.582E-01   4.754E-03    -442.250384   -6.417E+00     22.82 
   6  3.578E-01   4.217E-03    -447.127227   -4.877E+00     22.65 
   7  3.283E-01   3.915E-03    -449.857504   -2.730E+00     23.01 
.....
......
242  5.727E-03   2.154E-05    -462.624369   -1.003E-04     39.88
ODIIS| Insufficient progress; reset!                            
243  1.227E-03   1.999E-05    -462.624440   -7.136E-05     35.91
244  9.953E-03   2.916E-05    -462.624736   -2.957E-04     35.12
245  1.693E-03   2.044E-05    -462.624993   -2.569E-04     35.18
246  1.211E-03   2.004E-05    -462.625091   -9.767E-05     36.11
247  1.217E-03   1.984E-05    -462.625225   -1.344E-04     35.78
248  1.217E-03   1.978E-05    -462.625448   -2.232E-04     35.46
249  1.212E-03   1.977E-05    -462.625651   -2.031E-04     38.33
250  1.459E-03   2.084E-05    -462.626857   -1.205E-03     38.55
251  1.932E-03   2.313E-05    -462.621708    5.148E-03     39.90
252  1.239E-03   2.059E-05    -462.623149   -1.441E-03     40.31
253  1.236E-03   2.039E-05    -462.623131    1.805E-05     37.82
254  1.797E-03   3.309E-05    -462.615449    7.682E-03     42.32
ODIIS| Insufficient progress; reset!                            
255  1.255E-03   2.028E-05    -462.624624   -9.175E-03     40.69
256  9.597E-03   3.014E-05    -462.624892   -2.679E-04     39.07
257  1.733E-03   2.006E-05    -462.625188   -2.961E-04     39.48
 258  1.229E-03   1.985E-05    -462.625303   -1.148E-04     43.62          
 SOLVE! INFO= 5                                                            
                                                                           
                                                                           
 PROGRAM STOPS IN SUBROUTINE SOLVE| DO NO SUCCEEDED IN SOLVING [PROC=   0] 
 SOLVE! INFO= 5                                                            
                                                                           
                                                                           
 PROGRAM STOPS IN SUBROUTINE SOLVE| DO NO SUCCEEDED IN SOLVING [PROC=   1]
 
 **********************************************************************************************
My input file is shown here:
&CPMD                                                     
OPTIMIZE WAVEFUNCTION                                     
SPLINE POINTS                                             
3000                                                      
TEMPERATURE                                               
300                                                       
TEMPCONTROL IONS                                          
300 20                                                    
TIMESTEP                                                  
4                                                         
MAXSTEP                                                   
200                                                       
&END                                                      
                                                          
&SYSTEM                                                   
ANGSTROM                                                  
CELL ABSOLUTE DEGREE                                      
10.3651   10.3651   10.3651   90.0000   90.0000   90.0000 
SYMMETRY                                                  
1                                                         
CUTOFF                                                    
80                                                        
&END              
                                            
&DFT                                        
FUNCTIONAL BLYP                             
&END                                        
                                            
&ATOMS                                      
*C_SG_BLYP                                  
LMAX=P                                      
64                                          
-7.327815203    -0.400015608    19.38079706 
.............
............
                                            
*H_SG_BLYP                                  
LMAX=S                                      
36                                          
-8.180763092    -0.941090708    19.70085133 
...............
..............
*Cu_MT_GIA_BLYP                                 
LMAX=D                                         
1                                               
5.00000         5.00000         5.00000         
                                                
&END