[CPMD-list] Problems of Kohn-Sham Energy

[Hua Bao]

Dear CPMD-user,

I am using CPMD 3.11.1 and trying to calculate KOHN-SHAM ENERGY of Al2O3.
CPMD is compiled IFORT-AMD64-MPI. It does not have any problem during
geometry optimization. However, when I calculate Kohn-Sham Energy, it shows
the following error message,
.....
 GENERATE ATOMIC BASIS SET
     Al        SLATER ORBITALS
        3S        ALPHA=   1.3724      OCCUPATION= 2.00
        3P        ALPHA=   1.3552      OCCUPATION= 1.00
      O        SLATER ORBITALS
        2S        ALPHA=   2.2458      OCCUPATION= 2.00
        2P        ALPHA=   2.2266      OCCUPATION= 4.00
 

 INITIALIZATION TIME:                                0.72 SECONDS

 ***    WFOPTS| SIZE OF THE PROGRAM IS   46924/ 875704 kBYTES ***
 RV30! NUMBER OF STATES   HAS CHANGED                     72   82
p2_12560:  p4_error: interrupt SIGSEGV: 11
p1_18787:  p4_error: interrupt SIGSEGV: 11
rm_l_1_18788: (2.097656) net_send: could not write to fd=5, errno = 32
rm_l_2_12561: (1.828125) net_send: could not write to fd=5, errno = 32
p2_12560: (1.828125) net_send: could not write to fd=5, errno = 32
p1_18787: (6.117188) net_send: could not write to fd=5, errno = 32

......

Here is my input,

&CPMD
 KOHN-SHAM ENERGIES
 10
 RESTART WAVEFUNCTION COORDINATES
 ENERGYBANDS
&END

&SYSTEM
 SYMMETRY
 4
 ANGSTROM
 CELL
 4.7602 1 2.7296 0 0 -0.5
 CUTOFF
 60.0
 KPOINTS BANDS block =10
 21 0 0 0            0.5 0 0      gamma to m
 


 0  0 0 0       0 0 0
&END

&DFT
 FUNCTIONAL LDA
&END

&ATOMS
*Al_SGS_LDA.psp  KLEINMAN-BYLANDER
LMAX=P
12
0.0000  0.0000  4.5757




*O_MT_LDA.psp KLEINMAN-BYLANDER
LMAX=P
18



&END

Thanks,
Hua Bao
 
Graduate Student
School of Mechanical Engineering 
Purdue University
Office Tel: (765) 494-6944