[CPMD-list] Charges and population analysis.

[Jacek Wojdel]

On Thu, Jul 31, 2003 at 01:42:15PM +0200, Juerg Hutter wrote:
> Hi
> 
> I was running a simple test case (water dimer) with USPP's and got
> reasonable results for both, Hirschfeld and ESP charges.
> There must be something special with your input I can't reproduce.
> 

	Hi, 
Firstly thanks for replying. Secondly, I prepared a test case that 
exhibits the problem:
### Begin input ###
&CPMD
 OPTIMIZE WAVEWUNCTION
 pROPERTIES CALCULATION
 rESTART WAVEFUNCTION COORDINATES LATEST
 LSD
&END
&SYSTEM
 SYMMETRY
  2
 POINT GROUP 
  AUTO
 ANGSTROM
 SCALE CARTESIAN
 CELL ABSOLUTE DEGREE
  10.22 10.22 10.22 90.00 90.00 90.00
 CUTOFF
  30.
 MULTIPLICITY 
  3
&END
&ATOMS
*Fe_ps.uspp BINARY NEWF
 LMAX=2
 2
 0.00  0.00  0.00
 0.50  0.00  0.00

*C_ps.uspp BINARY NEWF
 LMAX=2
 6
 0.20  0.00  0.00
-0.20  0.00  0.00
 0.00  0.20  0.00
 0.00 -0.20  0.00
 0.00  0.00  0.20
 0.00  0.00 -0.20

*N_ps.uspp BINARY NEWF
 LMAX=2
 6
 0.30  0.00  0.00
-0.30  0.00  0.00
 0.00  0.30  0.00
 0.00 -0.30  0.00
 0.00  0.00  0.30
 0.00  0.00 -0.30

&END
&DFT
 FUNCTIONAL PW91
 GC-CUTOFF
  1.D-5
&END
&PROPERTIES
 CHARGES
 pROJECT WAVEFUNCTION
 pOPULATION ANALYSIS MULLIKEN
&END
### End input ###

The output of charges calculation contains:

 ***********************************************************************
      ATOM                 COORDINATES                      CHARGES
                      X         Y         Z              INT       ESP
    1   Fe         0.0000    0.0000    0.0000          8.000    11.481
    2   Fe         9.6565    0.0000    0.0000          8.000     4.383
    3    C         3.8626    0.0000    0.0000          4.000    -2.612
    4    C        -3.8626    0.0000    0.0000          4.000    -2.518
    5    C         0.0000    3.8626    0.0000          4.000    -2.518
    6    C         0.0000   -3.8626    0.0000          4.000    -2.612
    7    C         0.0000    0.0000    3.8626          4.000    -2.518
    8    C         0.0000    0.0000   -3.8626          4.000    -2.612
    9    N         5.7939    0.0000    0.0000          5.000    -0.045
   10    N        -5.7939    0.0000    0.0000          5.000    -0.113
   11    N         0.0000    5.7939    0.0000          5.000    -0.113
   12    N         0.0000   -5.7939    0.0000          5.000    -0.045
   13    N         0.0000    0.0000    5.7939          5.000    -0.113
   14    N         0.0000    0.0000   -5.7939          5.000    -0.045
 ***********************************************************************

> If you don't specify a basis, CPMD will use a default Slater type basis
> with exponents from the Slater rules or where available from the
> Clementi set.
> If you want to specify your own basis the input strongly depends on
> the type of basis functions you want to use.

That would be great (I don't need to have any real values, just some 
general information about the electronic structure at the moment). 
Unfortunately, activating the population analysis in the above input file
gives:

 ****************************************************************
 *                    PROPERTY CALCULATIONS                     *
 ****************************************************************

 RV30| WARNING! NO WAVEFUNCTION VELOCITIES

 RESTART INFORMATION READ ON FILE                     ./RESTART.1
 ***     PHFAC| THE NEW SIZE OF THE PROGRAM IS   48096 kBYTES ***
LSCR=      100 MAX(LRNLSM1,LRNLSM2)          =    30180


 PROGRAM STOPS IN SUBROUTINE RNLSM| SCRATCH ARRAY TOO SMALL
FORTRAN STOP 999

Life's tough...
I'm probably doing something stupid here, but I can't figure out what yet.
Just in case anyone wonders, I'm using Fe,C,N uspps generated with no 
changes from 7.3.4 version of Vanderbilt code.
Greetings,
	Jacek
-- 
+-------------------------------------+
|from: J.C.Wojdel                     |
|      J.C.Wojdel at tnw.tudelft.nl      |
+-------------------------------------+