Hi all,
I was running a pimd calculation and I ended up with
the error message;
*** PI_MDPT| THE NEW SIZE OF THE PROGRAM IS 28640/
173648 kBYTES ***
RV30| WARNING! NO WAVEFUNCTION VELOCITIES
RESTART INFORMATION READ ON FILE
./RESTART_1.1
RESTART INFORMATION READ ON FILE
./RESTART_2.1
RESTART INFORMATION READ ON FILE
./RESTART_3.1
RESTART INFORMATION READ ON FILE
./RESTART_4.1
RESTART INFORMATION READ ON FILE
./RESTART_5.1
RESTART INFORMATION READ ON FILE
./RESTART_6.1
RESTART INFORMATION READ ON FILE
./RESTART_7.1
RESTART INFORMATION READ ON FILE
./RESTART_8.1
DEGREES OF FREEDOM FOR SYSTEM:
39
QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP=1
: 42
QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP>1
: 42
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS
60080/ 193220 kBYTES ***
EWALD| SUM IN REAL SPACE OVER
11*11*11 CELLS
***************************************************************
* CHARACTERISTIC RADII
*
***************************************************************
SPECIES R OF GYRATION FREE PARTICLE (IN
ANGSTROM)
1 Fe 0.02990 0.02690
2 O 0.05414 0.05027
R OF SUSCEPTIBILITY
1 Fe 0.05009 0.03805
2 O 0.09932 0.07109
R OF CORRELATION
1 Fe 0.05292 0.04660
2 O 0.09450 0.08706
***************************************************************
FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED
*** PI_MD| THE NEW SIZE OF THE PROGRAM IS
148508/ 194092 kBYTES ***
CPU TIME FOR INITIALIZATION 139.06 SECONDS
RORTHO:DIFGAM= ??????????????????????? ITER =
31 > 30
MAXIMUM NUMBER OF ITERATIONS EXCEEDED
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL POSUPA
STOPGM! CALL RORTOG
PROGRAM STOPS IN SUBROUTINE RORTOG|
The input file is below. (Sorry about the length of
this post).
******************************************************************************
** INPUT FILE
**
******************************************************************************
** &CPMD
**
** MIRROR
**
** LSD
**
** RHOOUT
**
** PRINT ON FORCES WANNIER
**
** 100
**
** PATH INTEGRALS
**
** MOLECULAR DYNAMICS CP
**
** PCG
**
** lANCZOS dIAGONALIZATION aLL
**
** RESTART LATEST
**
** RESTART WAVEFUNCTION COORDINATES vELOCITIES
**
** TRAJECTORY SAMPLE
**
** 90
**
** PARRINELLO-RAHMAN NPT
**
** TEMPERATURE
**
** 270
**
** TEMPCONTROL IONS
**
** 300 10
**
** nOSE iONS mASSIVE
**
** 900 29311.d0
**
** nOSE eLECTRONS mASSIVE
**
** 9.5 150000
**
** SPLINE POINTS
**
** 3000
**
** TIMESTEP
**
** 9.0
**
** MAXSTEP
**
** 1000
**
** DIPOLE DYNAMICS SAMPLE WANNIER
**
** 100
**
** &END
**
**
**
**
**
**
**
**
**
** &SYSTEM
**
** MULTIPLICITY
**
** 2
**
** ANGSTROM
**
** CHARGE
**
** 1
**
** CELL VECTORS
**
** 0.0 4.1948636 4.1948636 4.1948636 0.0 4.1948636
4.1948636 4.1948636 0.0 **
** CUTOFF
**
** 35
**
** TESR
**
** 5
**
** &END
**
**
**
** &ATOMS
**
** *026-Fe-gpbe-nlcc-bm.uspp BINARY NLCC
**
** LMAX=D
**
** 6
**
** 1.0487159095 1.0487159095
1.0487159095 **
** -1.0487159095 -1.0487159095
-1.0487159095 **
** 4.1948636484 4.1948636484
4.1948636484 **
** 4.1948636484 2.0974318242
2.0974318242 **
** 2.0974318242 4.1948636484
2.0974318242 **
** 2.0974318242 2.0974318242
4.1948636484 **
**
**
** *008-O-gpbe--bm.uspp BINARY
**
** LMAX=P
**
** 8
**
** 2.1346484286 2.1346484286
2.1346484286 **
** 2.1346484286 -0.0372166056
-0.0372166056 **
** -0.0372166056 2.1346484286
-0.0372166056 **
** -0.0372166056 -0.0372166056
2.1346484286 **
** -2.1346484286 -2.1346484286
-2.1346484286 **
** -2.1346484286 0.0372166056
0.0372166056 **
** 0.0372166056 -2.1346484286
0.0372166056 **
** 0.0372166056 0.0372166056
-2.1346484286 **
** &END
**
**
**
** &DFT
**
** FUNCTIONAL PBE
**
** GC-CUTOFF
**
** 5.D-6
&END **
**
**
**
**
** &PIMD
**
** TROTTER DIMENSION
**
** 8
**
** NORMAL MODES
**
** 1.d0
**
** FACMASS
**
** 1.d0
**
** DEBROGLIE CENTROID
**
** 300.d0
**
** PRINT LEVEL
**
** 1
**
** &END
**
**
**
******************************************************************************
******************************************************************************
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