[CPMD-list] floating point exception & unconverged geometry
Masroor Ahmad
masroor at chemie.uni-siegen.de
Thu Oct 3 15:06:13 CEST 2002
Hi all,
I'm having problem with version 3.5.3 binary compiled on cray-t3e.With
option CONJUGATE GRADIENTS IONS,optimization of an isolated system
aborts with floating point exception.Some initial lines of input
alongwith final error messages are reproduced here.
And Second may somebody please guide me as to how to hatch a strategy in
CPMD to converge geometry of isolated system.Because in my case by any
means geometry refuses to converge beyond a gradinet of approximately
10-3,after which successive iterations just go on infinitely without any
improvement in geometry.I want to know as to what actually affects in
CPMD,the convergence or non-convergence of geometry ogf isolated systems.
Thanks in Advance
With regards
Masroor Ahmad
Universität Siegen
THE INPUT FILE IS: vo2oh2_ge_3
THIS JOB RUNS ON: zam003
THE CURRENT DIRECTORY IS:
/usr_HLRZ/hbi10/hbi103/cpmd
THE TEMPORARY DIRECTORY IS:
/usr_HLRZ/hbi10/hbi103/cpmd
THE PROCESS ID IS: 89042
THE JOB WAS SUBMITTED BY: hbi103
OPTIMIZATION OF IONIC POSITIONS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
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-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
42,2 To
THE TEMPORARY DIRECTORY IS:
THE PROCESS ID IS: 89042
THE JOB WAS SUBMITTED BY: hbi103
OPTIMIZATION OF IONIC POSITIONS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
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-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
42,2 Top
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
GEOMETRY OPTIMIZATION BY CONJUGATE GRADIENT
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 501
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: PERDEW & ZUNGER
[J.P. PERDEW AND A ZUNGER, PRB 23 5048 (1981)]
*** DETSP| CURRENT HEAP LENGTH 98 KWords ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 5.146604 10.699854 8.668279 3
2 C 2.439328 7.494208 8.606200 3
3 C 4.877387 6.629337 8.614501 3
4 N 2.636183 10.108638 8.641351 3
5 N 6.517312 8.638552 8.653203 3
6 O 10.109395 12.059025 8.630318 3
7 O 10.688439 6.572043 6.323184 3
8 O 10.632381 6.933133 11.404820 3
9 O 14.398624 9.409931 8.570936 3
10 H 5.949931 12.573831 8.693617 3
11 H 0.641957 6.539167 8.579723 3
12 H 5.578584 4.717955 8.592834 3
13 H 1.196612 11.350629 8.644801 3
14 H 11.733532 12.868453 8.515440 3
15 H 15.112509 8.651960 7.083971 3
16 V 10.929648 8.460442 8.753126 3
****************************************************************
NUMBER OF STATES: 29
NUMBER OF ELECTRONS: 58.00000
CHARGE: -1.00000
84,108 5%
CHARGE: -1.00000
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
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
* N 14.0067 1.2000 NO GOEDECKER S NONLOCAL *
189,2 8%
..............................................................................................................................................................
.............................................................................................................................................................
SIGNAL: Floating point exception (invalid floating point operation)
Beginning of Traceback (PE 0):
Interrupt at address 0x8006a62ac in routine 'SDION'.
Called from line 582 (address 0x8006561e0) in routine 'RGMOPT'.
Called from line 99 (address 0x80063e73c) in routine 'GMOPTS'.
Called from line 120 (address 0x800003aa8) in routine 'CPMD'.
Called from line 3 (address 0x8000016dc) in routine 'CPMD_STUTTGART'.
Called from line 495 (address 0x800000ce8) in routine '$START$'.
End of Traceback.
cpmd[5]: 89042 Floating exception(coredump)
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