[CPMD-list] help12

[Pinilla Castellanos Carlos]

hello all

I very novice in CPMD, trying calculate band structure of Si. the input 
file for optimize density is:

CPMD
OPTIMIZE WAVEFUNCTION
CONVERGENCE
        1.E-3   1.E-3
DIIS MIXING
        10
STORE OFF WAVEFUNCTIONS
RHOOUT
ENERGYBANDS
&END
&SYSTEM
SYMMETRY
1
TESR
10
ANGSTROM
CELL
5.43    1.0     1.0     0.0  0.0  0.0
SPHERICAL CUTOFF
20.
KPOINTS MONKHORST-PACK
20      20      20
SCALE
&END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER
 LMAX=P
8
        0.0     0.0     0.0
        0.0     0.5     0.5
        0.5     0.0     0.5
        0.5     0.5     0.0
        0.25    0.25    0.25
        0.75    0.25    0.75
        0.75    0.75    0.25
        0.25    0.75    0.75
&END

and input file calculate the band structure is:

&CPMD
OPTIMIZE WAVEFUNCTION
RESTART DENSITY LATEST
CONVERGENCE
        5.D-5   5.D-4
ENERGYBANDS
&END
&SYSTEM
SYMMETRY
1
SCALED
TESR
4 4 4
 ANGSTROM
CELL
 5.4300   1.0   1.0     0.0     0.0     0.0
 SPHERICAL CUTOFF
        13.
DENSITY CUTOFF ENERGY
2000
KPOINTS BANDS
51      0    0    0     0.138  0.138  0    de Gamma a K
0       0 0 0   0 0 0
&END
&ATOMS
*SI_SGS KLEYNMAN-BYLANDER
 LMAX=P
8
        0.0     0.0     0.0
        0.0     0.5     0.5
        0.5     0.5     0.0
        0.5     0.0     0.5
        0.25    0.25    0.25
        0.75    0.25    0.75
        0.75    0.75    0.25
        0.25    0.75    0.75
&END

i have the following problems:

1. if KPOINTS MNKHORST PACK is very great to 32 32 32 the message error in 
memory is:
 [PEAK NUMBER   88]      PEAK MEMORY    230758164 = 1846.1 MBytes 
>  ================================================================
>  
>                       
>  PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (GDE)
 
i have 2GB ram memory in intel xeon processor and ifc compiler. How can I 
solve this problem?
 
2. what is the message:

ODIIS| Insufficient progress for K =       44; reset!

i triyng the above imput file.

3. in the ENERGYBANDS file is writing:

   0.468750000000000   0.468750000000000   0.468750000000000   
0.001953125$         1   0.000000000000000   2.000000000000000
         2   0.000000000000000   2.000000000000000
         3   0.000000000000000   2.000000000000000
         4   0.000000000000000   2.000000000000000
         5   0.000000000000000   2.000000000000000
         6   0.000000000000000   2.000000000000000
         7   0.000000000000000   2.000000000000000
         8   0.000000000000000   2.000000000000000
         9   0.000000000000000   2.000000000000000
        10   0.000000000000000   2.000000000000000
        11   0.000000000000000   2.000000000000000
        12   0.000000000000000   2.000000000000000
        13   0.000000000000000   2.000000000000000
        14   0.000000000000000   2.000000000000000
        15   0.000000000000000   2.000000000000000
        16   0.000000000000000   2.000000000000000
how i solve this problem? is error in the imput file?

excuse me, the i-mail is very great and thanks for your help

Carlos