[CPMD-list] error in MD calculations using Monkhorst Pack K-points
fafa chiker
chikersba at yahoo.fr
Wed Oct 11 09:30:13 CEST 2006
Hi,
Trying a MD calculations. I got this error:
PROGRAM STOPS IN SUBROUTINE MDPT| K-POINTS NOT IMPLEMENTED [PROC= 8]. Does anyone know of a way of getting around this?
There are several considerations to take about the K-points in relaxing the system????
Thanks in advance.
Input file:
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION COORDINATES LATEST
TEMPCONTROL IONS
400.0 50.0
MAXSTEP
200
TIMESTEP
4.0
EMASS
800.0
TRAJECTORY SAMPLE
5
MEMORY SMALL
&END
&SYSTEM
ANGSTROM
CELL ABSOLUTE
11.15921218 11.15921218 11.15921218 0 0 0
SYMMETRY
1
KPOINTS MONKHORST-PACK
3 3 3
TESR
4
CUTOFF
50
&END
&ATOMS
*Ga-q3
LMAX=P LOC=P
32
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
..
*As-q5
LMAX=P LOC=P
32
1.4023196086E+00 1.4023196086E+00 1.4023196086E+00
&END
&DFT
NEWCODE
FUNCTIONAL LDA
GC-CUTOFF
1.E-08
&END
Output file
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH LATEST RESTART FILE
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 200 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 800.0000
TIME STEP FOR ELECTRONS: 4.0000
TIME STEP FOR IONS: 4.0000
TRAJECTORIES ARE SAVED ON FILE EVERY 5 STEPS
TRAJEC.xyz IS SAVED ON FILE EVERY 5 STEPS
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS WITH RESCALING OF VELOCITIES
TEMPERATURE(KELVIN): 4.000000E+02
TOLERANCE: 5.000000E+01
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 2176/ 15748 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Ga 0.000000 0.000000 0.000000 3
2 Ga 5.300000 5.300000 0.000000 3
.
63 As 13.249999 18.549999 18.549999 3
64 As 18.549999 13.249999 18.549999 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 64
K POINTS MONKHORST-PACK MESH 3 3 3
MAXIMAL NUMBER OF K POINTS 27
CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000
NON SYMMETRIC SPECIAL K POINTS
--> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 6
NKP KX KY KZ WEIGHT
1 0.333333 0.333333 0.333333 0.074074
2 0.333333 0.333333 0.000000 0.222222
3 0.333333 0.333333 -0.333333 0.222222
4 0.333333 0.000000 0.000000 0.222222
5 0.333333 0.000000 -0.333333 0.222222
6 0.000000 0.000000 0.000000 0.037037
****************************************************************
NUMBER OF STATES: 128
NUMBER OF ELECTRONS: 256.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Ga 69.7200 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* As 74.9220 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 1303 9339 4 78 294 5 1
1 1303 9329 4 78 294 6 1
2 1303 9327 4 78 294 5 1
3 1301 9331 4 78 294 5 1
4 1303 9335 4 78 294 6 1
5 1303 9331 4 78 294 5 1
6 1303 9339 4 78 294 5 1
7 1303 9338 4 78 296 6 1
8 1305 9338 4 78 296 5 1
9 1304 9346 4 80 296 5 1
10 1302 9342 4 80 296 6 1
11 1300 9334 4 80 296 5 1
12 1298 9303 4 79 295 5 1
13 1304 9326 4 80 296 6 1
14 1302 9332 4 80 296 5 1
15 1302 9330 4 80 296 5 1
16 1302 9332 4 80 296 6 1
17 1308 9328 4 80 296 5 1
18 1306 9330 4 80 296 5 1
19 1304 9330 4 80 296 6 1
20 1302 9330 4 80 296 5 1
21 1302 9330 4 80 296 5 1
22 1300 9324 4 80 296 6 1
23 1300 9324 4 80 296 5 1
G=0 COMPONENT ON PROCESSOR : 12
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 5988/ 18012 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 6212/ 18232 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 7096/ 19112 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 21.08785
CELL DIMENSION: 21.0879 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 9377.71680
LATTICE VECTOR A1(BOHR): 21.0879 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 21.0879 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 21.0879
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0474 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0474 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0474
REAL SPACE MESH: 96 96 96
WAVEFUNCTION CUTOFF(RYDBERG): 50.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 200.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 62525
NUMBER OF PLANE WAVES AT GAMMA POINT 56019
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 223948
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 6
NKP KX KY KZ WEIGHT NGW
1 0.33333 0.33333 0.33333 0.07407 55951
2 0.33333 0.33333 0.00000 0.22222 55988
3 0.33333 0.33333 -0.33333 0.22222 55951
4 0.33333 0.00000 0.00000 0.22222 56024
5 0.33333 0.00000 -0.33333 0.22222 55988
6 0.00000 0.00000 0.00000 0.03704 56019
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 14896/ 27600 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 13792/ 24700 kBYTES ***
GENERATE ATOMIC BASIS SET
Ga SLATER ORBITALS
4S ALPHA= 1.3514 OCCUPATION= 2.00
4P ALPHA= 1.3514 OCCUPATION= 1.00
As SLATER ORBITALS
4S ALPHA= 1.7027 OCCUPATION= 2.00
4P ALPHA= 1.7027 OCCUPATION= 3.00
MPI_Recv: process in local group is dead (rank 5, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 17, MPI_COMM_WORLD)
Rank (5, MPI_COMM_WORLD): Call stack within LAM:
Rank (5, MPI_COMM_WORLD): - MPI_Recv()
Rank (5, MPI_COMM_WORLD): - MPI_Bcast()
Rank (5, MPI_COMM_WORLD): - main()
MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 18, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 11, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 19, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD)
Rank (7, MPI_COMM_WORLD): Call stack within LAM:
Rank (7, MPI_COMM_WORLD): - MPI_Recv()
Rank (7, MPI_COMM_WORLD): - MPI_Bcast()
Rank (7, MPI_COMM_WORLD): - main()
PROGRAM STOPS IN SUBROUTINE MDPT| K-POINTS NOT IMPLEMENTED [PROC= 8]
Rank (6, MPI_COMM_WORLD): Call stack within LAM:
Rank (6, MPI_COMM_WORLD): - MPI_Recv()
Rank (6, MPI_COMM_WORLD): - MPI_Bcast()
Rank (6, MPI_COMM_WORLD): - main()
.
.
.
---------------------------------
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