[CPMD-list] question about TiO2 cluster
Axel Kohlmeyer
akohlmey at cmm.chem.upenn.edu
Sun Nov 26 05:27:08 CET 2006
On Sun, 26 Nov 2006, [gb2312] Åí²© wrote:
BP> Dear CPMD user,
BP>
BP> Recently, I try to use CPMD to optimize wavefunction of
BP> a TiO2 cluster(Ti38O76), which is ready for the next geometry
BP> optimization. However, when I run it, I got the following
BP> problem:
please note that CPMD does not support ultrasoft
pseuodpotentials in UPF format. you have to use
the corresponding files in orginal vanderbilt format.
axel.
BP>
BP> ..
BP> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
BP> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 7266
BP> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 58341
BP> ****************************************************************
BP>
BP> forrtl: severe (71): integer divide by zero
BP> Image PC Routine Line Source
BP> cpmd.x 08290CA7 Unknown Unknown Unknown
BP>
BP> Stack trace terminated abnormally.
BP> ..
BP>
BP> It seems the problem of the input file, but I can't be certain of
BP> it. Is anybody can help me? Any help is really appreciated.
BP>
BP> The following is the input file.
BP>
BP> the uspp downloaded from www.pwscf.org
BP> Ti from [Ne]3s2 3p6 3d2 4s2
BP> O from [He]2s2 2p4
BP>
BP> &CPMD
BP> OPTIMIZE WAVEFUNCTION
BP> CONVERGENCE ORBITALS
BP> 1.0e-6
BP> MAXSTEP
BP> 100
BP> &END
BP>
BP> &DFT
BP> FUNCTIONAL PBE
BP> GC-CUTOFF
BP> 5.0e-6
BP> &END
BP>
BP> &SYSTEM
BP> SYMMETRY
BP> 0
BP> SCALE S=1
BP> CELL
BP> 19.044 1.0 1.0 0 0 0
BP> CUTOFF
BP> 25.0
BP> &END
BP>
BP> &ATOMS
BP> ATOMIC CHARGES
BP> 4.0
BP> -2.0
BP>
BP> *Ti_PBE_SP_VAN_AK.UPF UPF
BP> LMAX=D
BP> 38
BP> 0.42789 0.07948 0.33842
BP> 0.42789 0.27819 0.33842
BP> 0.42789 0.47690 0.33842
BP> 0.42789 0.67561 0.33842
BP> 0.50133 0.07948 0.52307
BP> 0.50133 0.27819 0.52307
BP> 0.50133 0.47690 0.52307
BP> 0.50133 0.67561 0.52307
BP> 0.69673 0.17884 0.33842
BP> 0.23249 0.17884 0.52307
BP> 0.23249 0.37755 0.52307
BP> 0.69673 0.57625 0.33842
BP> 0.23249 0.57625 0.52307
BP> 0.69673 0.77496 0.33842
BP> 0.23249 0.77496 0.52307
BP> 0.77017 0.17884 0.52307
BP> 0.77017 0.37755 0.52307
BP> 0.77017 0.57625 0.52307
BP> 0.77017 0.77496 0.52307
BP> 0.31183 0.17884 0.38458
BP> 0.31183 0.37755 0.38458
BP> 0.31183 0.57625 0.38458
BP> 0.31183 0.77496 0.38458
BP> 0.84951 0.17884 0.38458
BP> 0.38527 0.17884 0.56923
BP> 0.84951 0.37755 0.38458
BP> 0.38527 0.37755 0.56923
BP> 0.84951 0.57625 0.38458
BP> 0.84951 0.77496 0.38458
BP> 0.38527 0.77496 0.56923
BP> 0.58067 0.07948 0.38458
BP> 0.58067 0.27819 0.38458
BP> 0.58067 0.47690 0.38458
BP> 0.58067 0.67561 0.38458
BP> 0.65410 0.07948 0.56923
BP> 0.65410 0.27819 0.56923
BP> 0.65410 0.47690 0.56923
BP> 0.65410 0.67561 0.56923
BP>
BP> *O_PBE_SP_VAN_AK.UPF UPF
BP> LMAX=P
BP> 76
BP> 0.33128 0.07948 0.37685
BP> 0.33128 0.27819 0.37685
BP> 0.33128 0.47690 0.37685
BP> 0.33128 0.67561 0.37685
BP> 0.40472 0.07948 0.56149
BP> 0.86896 0.27819 0.37685
BP> 0.40472 0.27819 0.56149
BP> 0.86896 0.47690 0.37685
BP> 0.40472 0.47690 0.56149
BP> 0.86896 0.67561 0.37685
BP> 0.40472 0.67561 0.56149
BP> 0.60012 0.17884 0.37685
BP> 0.60012 0.37755 0.37685
BP> 0.60012 0.57625 0.37685
BP> 0.60012 0.77496 0.37685
BP> 0.67356 0.17884 0.56149
BP> 0.67356 0.37755 0.56149
BP> 0.67356 0.57625 0.56149
BP> 0.67356 0.77496 0.56149
BP> 0.21522 0.17884 0.423
BP> 0.21522 0.37755 0.423
BP> 0.21522 0.57625 0.423
BP> 0.21522 0.77496 0.423
BP> 0.75290 0.17884 0.423
BP> 0.75290 0.37755 0.423
BP> 0.75290 0.57625 0.423
BP> 0.75290 0.77496 0.423
BP> 0.48406 0.07948 0.423
BP> 0.48406 0.27819 0.423
BP> 0.48406 0.47690 0.423
BP> 0.48406 0.67561 0.423
BP> 0.67728 0.07948 0.34616
BP> 0.67728 0.27819 0.34616
BP> 0.21304 0.27819 0.5308
BP> 0.67728 0.47690 0.34616
BP> 0.21304 0.47690 0.5308
BP> 0.67728 0.67561 0.34616
BP> 0.21304 0.67561 0.5308
BP> 0.75071 0.07948 0.5308
BP> 0.75071 0.27819 0.5308
BP> 0.75071 0.47690 0.5308
BP> 0.75071 0.67561 0.5308
BP> 0.40844 0.17884 0.34616
BP> 0.40844 0.37755 0.34616
BP> 0.40844 0.57625 0.34616
BP> 0.40844 0.77496 0.34616
BP> 0.48188 0.17884 0.5308
BP> 0.48188 0.37755 0.5308
BP> 0.48188 0.57625 0.5308
BP> 0.48188 0.77496 0.5308
BP> 0.79334 0.17884 0.3
BP> 0.32910 0.17884 0.48464
BP> 0.32910 0.37755 0.48464
BP> 0.79334 0.57625 0.3
BP> 0.32910 0.57625 0.48464
BP> 0.79334 0.77496 0.3
BP> 0.32910 0.77496 0.48464
BP> 0.86678 0.17884 0.48464
BP> 0.86678 0.37755 0.48464
BP> 0.86678 0.57625 0.48464
BP> 0.86678 0.77496 0.48464
BP> 0.52450 0.07948 0.3
BP> 0.52450 0.27819 0.3
BP> 0.52450 0.47690 0.3
BP> 0.52450 0.67561 0.3
BP> 0.59794 0.07948 0.48464
BP> 0.59794 0.27819 0.48464
BP> 0.59794 0.47690 0.48464
BP> 0.59794 0.67561 0.48464
BP> 0.55749 0.07948 0.60765
BP> 0.55749 0.27819 0.60765
BP> 0.55749 0.47690 0.60765
BP> 0.55749 0.67561 0.60765
BP> 0.28866 0.17884 0.60765
BP> 0.28866 0.37755 0.60765
BP> 0.28866 0.77496 0.60765
BP> &END
BP>
BP> Bo Peng
BP>
BP>
BP> _______________________________________________
BP> CPMD-list mailing list
BP> CPMD-list at cpmd.org
BP> http://cpmd.org/mailman/listinfo/cpmd-list
BP>
--
=======================================================================
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
=======================================================================
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