[CPMD-list] problems on atomic charge calculations

[Hui-Hsu Gavin Tsai]

Dear CPMD users,
 
We followed the CPMD tutorials to calculate the charges from the converged 
wavefunction. Unfortunately, the calculation failed.
 
>From the error messages, it seems that the memory is not sufficient 
and "ESP CHARGES| NUMBER OF FITTING POINTS" is overflowed.

The error message from the output file is
 
****************************************************************
 *                    PROPERTY CALCULATIONS                     *
 ****************************************************************
 
 RV30| WARNING! NO WAVEFUNCTION VELOCITIES
 
 RESTART INFORMATION READ ON FILE                       ./RESTART
 ***     PHFAC| SIZE OF THE PROGRAM IS   38536/ 140680 kBYTES ***
 ESP CHARGES| NUMBER OF FITTING POINTS                   ********
 MEMORY| MEMORY REQUIRED:     -4409758  WORDS
 
PROGRAM STOPS IN SUBROUTINE MEMORY| NEGATIVE OR TOO BIG VALUE [PROC=   0]
p0_4043:  p4_error: : 999

However, our test system is small with one water molecule only and our computer system 
has 4GB memory/node installed. It looks very unlikely that the 4GB memory is not enough to perform the 
charge calculation on one water molecule. More interestingly, we have no problemto calculate other properties from the wavefunction. 
 
We had tried different options, but still failed. Thereofore, we sent this email out to ask for your help.
Is there anyone has done the same calculations before and has solution to fix this problem?
Any comment is welcome. 

The input files along with the error messages from the output file are 
listed at the end of this email.
 
 
Many Thanks.
 
Gavin Tsai
Department of Chemistry
National Central University
Taiwan
 
Input Files:
 
&CPMD
OPTIMIZE WAVEFUNCTION
STRUCTURE BONDS ANGLES
RHOOUT
&END
 
&DFT
FUNCTIONAL PBE
&END
 
&SYSTEM
SYMMETRY
1
CELL
15.0000 1.0 1.0 0 0 0
CUTOFF
70.0
&END
 
&ATOMS
*O_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=P
1
0.0000 -0.1267 0.0000
*H_MT_PBE.psp
LMAX=S
2
0.0000 1.0058 1.4524
0.0000 1.0058 -1.4524
&END
 
===========
&INFO
charge
&END
 
&CPMD
PROPERTIES
RESTART WAVEFUNCTION COORDINATES
&END
 
&PROPERTIES
CHARGES
&END
 
&DFT
FUNCTIONAL PBE
&END
 
&SYSTEM
SYMMETRY
1
CELL
15.0000 1.0 1.0 0 0 0
CUTOFF
70.0
&END
 
&ATOMS
*O_MT_PBE.psp KLEINMAN-BYLANDER
LMAX=P
1
0.0000 -0.1267 0.0000
*H_MT_PBE.psp
LMAX=S
2
0.0000 1.0058 1.4524
0.0000 1.0058 -1.4524
&END

==============
 
 
Error message from the output file:
 
****************************************************************
 *                    PROPERTY CALCULATIONS                     *
 ****************************************************************
 
 RV30| WARNING! NO WAVEFUNCTION VELOCITIES
 
 RESTART INFORMATION READ ON FILE                       ./RESTART
 ***     PHFAC| SIZE OF THE PROGRAM IS   38536/ 140680 kBYTES ***
 ESP CHARGES| NUMBER OF FITTING POINTS                   ********
  MEMORY| MEMORY REQUIRED:     -4409758  WORDS
 

PROGRAM STOPS IN SUBROUTINE MEMORY| NEGATIVE OR TOO BIG VALUE [PROC=   0]
p0_4043:  p4_error: : 999
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