[CPMD-list] RECPNEW| &ATOM SECTION NOT FOUND
Keta Jones
ketajone at yahoo.com
Wed Oct 2 13:43:10 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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