[CPMD-list] (no subject)

Sat May 24 11:32:48 CEST 2008

Dear everyone,
&nbsp;
After wavefunction optimization, I attempt to run the cp dynamic using NOSE thermstat, but the output file gave the foliowing message,
................
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; RORTHO:DIFGAM= NaN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; ITER =&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 31&nbsp; >&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 30
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; MAXIMUM NUMBER OF ITERATIONS EXCEEDED
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; PROGRAM STOPS IN SUBROUTINE RORTOG|&nbsp;&nbsp; [PROC=&nbsp;&nbsp; 0]
...............
&nbsp;
How&nbsp;can I modify&nbsp;my input file?
&nbsp;
My input file is as follows and the number of atoms is 512.
&nbsp;
&CPMD
&nbsp; MOLECULAR DYNAMICS CP
&nbsp; RESTART WAVEFUNTION COORDINATES LATEST
&nbsp; 1
&nbsp; STORE SC=40
&nbsp; 1000
&nbsp; TRAJECTORY XYZ SAMPLE
&nbsp; 5
&nbsp; TIMESTEP
&nbsp; 10.0
&nbsp; MAXSTEP
&nbsp; 2000
&nbsp; NOSE IONS MASSIVE
&nbsp;&nbsp;&nbsp; 300.d0&nbsp;&nbsp; 3000.d0
&nbsp; NOSE ELECTRONS
&nbsp;&nbsp;&nbsp; 2.d-4&nbsp; 15000.d0
&nbsp; CONVERGENCE ORBITALS
&nbsp;&nbsp;&nbsp; 1.0E-06
&nbsp; EMASS
&nbsp; 600.0
&END
&SYSTEM
&nbsp; ANGSTROM
&nbsp; SYMMETRY
&nbsp; 1
&nbsp; CELL
&nbsp; 16.8115&nbsp; 1.0&nbsp; 1.0&nbsp; 0&nbsp; 0&nbsp; 0
&nbsp; CUTOFF
&nbsp; 60.0
&END
&DFT
&nbsp; NEWCODE
&nbsp; FUNCTIONAL BLYP
&END
&ATOMS
..........
&nbsp;
&nbsp;
&nbsp;
&nbsp;
&nbsp;

&nbsp;

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