[CPMD-list] question about TiO2 cluster
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chemist_pengbo at mail.nankai.edu.cn
Sun Nov 26 04:47:04 CET 2006
Dear CPMD user,
Recently, I try to use CPMD to optimize wavefunction of
a TiO2 cluster(Ti38O76), which is ready for the next geometry
optimization. However, when I run it, I got the following
problem:
..
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 7266
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 58341
****************************************************************
forrtl: severe (71): integer divide by zero
Image PC Routine Line Source
cpmd.x 08290CA7 Unknown Unknown Unknown
Stack trace terminated abnormally.
..
It seems the problem of the input file, but I can't be certain of
it. Is anybody can help me? Any help is really appreciated.
The following is the input file.
the uspp downloaded from www.pwscf.org
Ti from [Ne]3s2 3p6 3d2 4s2
O from [He]2s2 2p4
&CPMD
OPTIMIZE WAVEFUNCTION
CONVERGENCE ORBITALS
1.0e-6
MAXSTEP
100
&END
&DFT
FUNCTIONAL PBE
GC-CUTOFF
5.0e-6
&END
&SYSTEM
SYMMETRY
0
SCALE S=1
CELL
19.044 1.0 1.0 0 0 0
CUTOFF
25.0
&END
&ATOMS
ATOMIC CHARGES
4.0
-2.0
*Ti_PBE_SP_VAN_AK.UPF UPF
LMAX=D
38
0.42789 0.07948 0.33842
0.42789 0.27819 0.33842
0.42789 0.47690 0.33842
0.42789 0.67561 0.33842
0.50133 0.07948 0.52307
0.50133 0.27819 0.52307
0.50133 0.47690 0.52307
0.50133 0.67561 0.52307
0.69673 0.17884 0.33842
0.23249 0.17884 0.52307
0.23249 0.37755 0.52307
0.69673 0.57625 0.33842
0.23249 0.57625 0.52307
0.69673 0.77496 0.33842
0.23249 0.77496 0.52307
0.77017 0.17884 0.52307
0.77017 0.37755 0.52307
0.77017 0.57625 0.52307
0.77017 0.77496 0.52307
0.31183 0.17884 0.38458
0.31183 0.37755 0.38458
0.31183 0.57625 0.38458
0.31183 0.77496 0.38458
0.84951 0.17884 0.38458
0.38527 0.17884 0.56923
0.84951 0.37755 0.38458
0.38527 0.37755 0.56923
0.84951 0.57625 0.38458
0.84951 0.77496 0.38458
0.38527 0.77496 0.56923
0.58067 0.07948 0.38458
0.58067 0.27819 0.38458
0.58067 0.47690 0.38458
0.58067 0.67561 0.38458
0.65410 0.07948 0.56923
0.65410 0.27819 0.56923
0.65410 0.47690 0.56923
0.65410 0.67561 0.56923
*O_PBE_SP_VAN_AK.UPF UPF
LMAX=P
76
0.33128 0.07948 0.37685
0.33128 0.27819 0.37685
0.33128 0.47690 0.37685
0.33128 0.67561 0.37685
0.40472 0.07948 0.56149
0.86896 0.27819 0.37685
0.40472 0.27819 0.56149
0.86896 0.47690 0.37685
0.40472 0.47690 0.56149
0.86896 0.67561 0.37685
0.40472 0.67561 0.56149
0.60012 0.17884 0.37685
0.60012 0.37755 0.37685
0.60012 0.57625 0.37685
0.60012 0.77496 0.37685
0.67356 0.17884 0.56149
0.67356 0.37755 0.56149
0.67356 0.57625 0.56149
0.67356 0.77496 0.56149
0.21522 0.17884 0.423
0.21522 0.37755 0.423
0.21522 0.57625 0.423
0.21522 0.77496 0.423
0.75290 0.17884 0.423
0.75290 0.37755 0.423
0.75290 0.57625 0.423
0.75290 0.77496 0.423
0.48406 0.07948 0.423
0.48406 0.27819 0.423
0.48406 0.47690 0.423
0.48406 0.67561 0.423
0.67728 0.07948 0.34616
0.67728 0.27819 0.34616
0.21304 0.27819 0.5308
0.67728 0.47690 0.34616
0.21304 0.47690 0.5308
0.67728 0.67561 0.34616
0.21304 0.67561 0.5308
0.75071 0.07948 0.5308
0.75071 0.27819 0.5308
0.75071 0.47690 0.5308
0.75071 0.67561 0.5308
0.40844 0.17884 0.34616
0.40844 0.37755 0.34616
0.40844 0.57625 0.34616
0.40844 0.77496 0.34616
0.48188 0.17884 0.5308
0.48188 0.37755 0.5308
0.48188 0.57625 0.5308
0.48188 0.77496 0.5308
0.79334 0.17884 0.3
0.32910 0.17884 0.48464
0.32910 0.37755 0.48464
0.79334 0.57625 0.3
0.32910 0.57625 0.48464
0.79334 0.77496 0.3
0.32910 0.77496 0.48464
0.86678 0.17884 0.48464
0.86678 0.37755 0.48464
0.86678 0.57625 0.48464
0.86678 0.77496 0.48464
0.52450 0.07948 0.3
0.52450 0.27819 0.3
0.52450 0.47690 0.3
0.52450 0.67561 0.3
0.59794 0.07948 0.48464
0.59794 0.27819 0.48464
0.59794 0.47690 0.48464
0.59794 0.67561 0.48464
0.55749 0.07948 0.60765
0.55749 0.27819 0.60765
0.55749 0.47690 0.60765
0.55749 0.67561 0.60765
0.28866 0.17884 0.60765
0.28866 0.37755 0.60765
0.28866 0.77496 0.60765
&END
Bo Peng
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