[CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND

Keta Jones ketajone at yahoo.com
Wed Oct 2 13:43:35 CEST 2002


I had tried to run CPMD for water. I and using
vanderbilt
PP.my problem is my programme stops at SUBROUTINE
RECPNEW.I will appreciate if some one gives some
inputs.I am attaching my input file.
=======
&CPMD
   OPTIMIZE GEOMETRY
   CONVERGENCE
    1.D-6 5.D-4
   MOVIE
&END
&DFT
  FUNCTIONAL HCTH
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  27.9025   0.865908160639909   1.0    0.0  0.0  0.0
  CUTOFF
  70.
  sURFACE
&END

&ATOMS
*O-ca--bm
   LMAX=P
   1
   11.811 10.000 10.000   O
*H-ca--bm
   LMAX=S
   2
   10.000 10.000 10.000  H
   12.265 10.111  8.250  H
&END 
=========

My out put file is

PATH TO THE RESTART FILES:                            
       ./
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                            
10000
 PRINT INTERMEDIATE RESULTS EVERY                    
10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                    
10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY     10001
SELF-CONSISTENT STEPS
 NUMBER OF DISTINCT RESTART FILES:                    
         1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK
BEHAVIOR
 FICTITIOUS ELECTRON MASS:                            
  400.0000
 TIME STEP:                                           
    5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:  
1.0000E-06
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                      
    0.5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:         
        10
 FULL ELECTRONIC GRADIENT IS USED
 CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION:    
5.000000E-04
 GEOMETRY OPTIMIZATION BY GDIIS/BFGS
   SIZE OF GDIIS MATRIX:                              
         5
 EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL
FUNCTIONS
    NUMBER OF SPLINE POINTS:                          
       501

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                                     
      NONE
    LDA CORRELATION:                                  
      NONE
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                               
1.00000E-08
    HCTH XC FUNCTIONAL  [HCTH: N.C. HANDY ET AL. JCP
109, 6264 (1998)]

***     DETSP| THE NEW SIZE OF THE PROGRAM IS  7636
KBytes ***
  RECPNEW| &ATOM SECTION NOT FOUND


 PROGRAM STOPS IN SUBROUTINE RECPNEW|


=======


=====
Keta
*********************************************************************************************************************
Keta Jones                                                     
Graduate Student                                            
Xavier Institute                                                
Singapore                                                        
**********************************************************************************************************************

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