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我在用dmol3做co2在表面的吸附时，要计算过渡态的频率，因为原子太多了所以选择了calculate partial atom，但是最后计算失败了，里面有一句Hessian in Internals can not be calculated for
Periodic System是因为这个计算不能运用在周期性结构中吗？？请各位老师赐教！！下面是输出文件
Symmetry off <--
Max_memory 2048 <--
<--
# Electronic parameters <--
Spin_polarization restricted <--
Charge 0 <--
Basis dnp <--
Dftd ts <--
Pseudopotential none <--
Functional pbe <--
Aux_density octupole <--
Integration_grid medium <--
Occupation thermal 0.0200 <--
Cutoff_Global 5.5000 angstrom <--
Scf_density_convergence 1.0000e-005 <--
Scf_charge_mixing 0.2000 <--
Scf_iterations 200 <--
Scf_diis 6 pulay <--
Kpoints off <--
<--
# Print options <--
Print eigval_last_it <--
<--
# Calculated properties <--
Frequency_analysis on <--
______________________________________________________________________>8
Publications of specific relevance to this calculation:
Density functional:
PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996)
+---------------------------------------------------+
| |
| Using DFT-SEDC - the DFT Semi-Empirical |
| Dispersion interaction Correction module |
| Copyright (c) 2008 Erik McNellis and Joerg Meyer |
| Fritz-Haber-Institut der MPG. Distributed under |
| the GNU Lesser General Public License (LGPL). |
| |
+---------------------------------------------------+
Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992)
Fractional occupations, iterative stability:
Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995),
Elsevier, Seminario Politzer eds.
Fast Calculation of Electrostatics in Crystals and Large Molecules;
Delley: J. Phys. Chem. 100, 6107 (1996)
Warning: SYMDEC file generation reset to off
Warning: Existing HESSIAN file deleted.
A frequency calculation will be restarted using the information on file HESSWK.
Calculation is Spin_restricted
Lattice:
translation vector [a0] 1 15.469298059 0.000000000 0.000000000
translation vector [a0] 2 -0.475606265 24.327464936 0.000000000
translation vector [a0] 3 0.000000000 0.000000000 61.590520784
Cell volume 23178.287 a0^3
Warning: at least C1 SYM file should be there for optgeom
Warning:
Hessian in Internals can not be calculated for
Periodic System
DMol automatically will use Cartesian option
Copy Hesswk into PHesswk
Carbon nbas= 1, z= 6, nrfn= 7, rcut= 10.39, e_ref= -0.045667 Ha
rcore= 0.00 zval= 6.00 6.00
n=1 L=0 occ= 2.00 e= -10.040906Ha -273.2271eV
n=2 L=0 occ= 2.00 e= -0.504104Ha -13.7174eV
n=2 L=1 occ= 2.00 e= -0.193508Ha -5.2656eV
n=2 L=0 occ= 0.00 e= -1.483234Ha -40.3609eV
n=2 L=1 occ= 0.00 e= -1.167428Ha -31.7673eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Oxygen nbas= 2, z= 8, nrfn= 7, rcut= 10.39, e_ref= -0.055789 Ha
rcore= 0.00 zval= 8.00 8.00
n=1 L=0 occ= 2.00 e= -18.898525Ha -514.2553eV
n=2 L=0 occ= 2.00 e= -0.878757Ha -23.9122eV
n=2 L=1 occ= 4.00 e= -0.332036Ha -9.0352eV
n=2 L=0 occ= 0.00 e= -2.141944Ha -58.2853eV
n=2 L=1 occ= 0.00 e= -1.589273Ha -43.2463eV
n=3 L=2 occ= 0.00 e= -2.722222Ha -74.0755eV
n=3 L=2 occ= 0.00 e= -1.388886Ha -37.7935eV eliminated
Aluminum nbas= 3, z= 13, nrfn= 8, rcut= 10.39, e_ref= -0.009579 Ha
rcore= 0.00 zval= 13.00 13.00
n=1 L=0 occ= 2.00 e= -55.396856Ha -1507.4258eV
n=2 L=0 occ= 2.00 e= -3.949488Ha -107.4711eV
n=2 L=1 occ= 6.00 e= -2.551753Ha -69.4368eV
n=3 L=0 occ= 2.00 e= -0.277757Ha -7.5581eV
n=3 L=1 occ= 1.00 e= -0.092173Ha -2.5082eV
n=3 L=0 occ= 0.00 e= -0.871123Ha -23.7045eV
n=3 L=1 occ= 0.00 e= -0.632283Ha -17.2053eV
n=3 L=2 occ= 0.00 e= -0.888822Ha -24.1861eV
Silicon nbas= 4, z= 14, nrfn= 8, rcut= 10.39, e_ref= -0.030632 Ha
rcore= 0.00 zval= 14.00 14.00
n=1 L=0 occ= 2.00 e= -65.452326Ha -1781.0492eV
n=2 L=0 occ= 2.00 e= -5.097445Ha -138.7086eV
n=2 L=1 occ= 6.00 e= -3.507922Ha -95.4555eV
n=3 L=0 occ= 2.00 e= -0.392092Ha -10.6694eV
n=3 L=1 occ= 2.00 e= -0.146508Ha -3.9867eV
n=3 L=0 occ= 0.00 e= -1.046527Ha -28.4775eV
n=3 L=1 occ= 0.00 e= -0.753927Ha -20.5154eV
n=3 L=2 occ= 0.00 e= -2.000000Ha -54.4228eV
Calcium nbas= 5, z= 20, nrfn= 9, rcut= 10.39, e_ref= -0.006703 Ha
rcore= 0.00 zval= 20.00 20.00
n=1 L=0 occ= 2.00 e= -144.332316Ha -3927.4838eV
n=2 L=0 occ= 2.00 e= -15.074844Ha -410.2076eV
n=2 L=1 occ= 6.00 e= -12.274088Ha -333.9951eV
n=3 L=0 occ= 2.00 e= -1.699505Ha -46.2459eV
n=3 L=1 occ= 6.00 e= -1.015155Ha -27.6238eV
n=4 L=0 occ= 2.00 e= -0.125436Ha -3.4133eV
n=4 L=0 occ= 0.00 e= -0.531436Ha -14.4611eV
n=4 L=1 occ= 0.00 e= -0.389782Ha -10.6065eV
n=3 L=2 occ= 0.00 e= -2.347222Ha -63.8712eV
Symmetry orbitals C1
n norb representation
1 1666 a
total number of valence orbitals: 1666
cell charge= 0.000000 active electron number 1126.0
(without charge= 1126.0 )
electron temperature= 0.020_Ha 0.54_eV 6315._K
Integration in 3d (fixed mesh): ipa= 6 f3= F
npri,iomax,iomin, thres, rmaxp, sp
0 6 1 0.00010 10.00 1.00
Integration points, checksum 534547 1126.001030
vxcg/d_diis workspace has max memory requirements 295.9 MB
real array elements, matrices vectors etc: 147.3 MB
integer arrays : 10.9 MB
min recommended for all-incl workspace : 295.9 MB
Total memory allocated for arrays : 295.9 MB
+++ Entering Properties Section +++
Copy PHesswk into Hesswk
+++ Entering Vibrations Section +++
Message: Entering vibrations section
The following atoms will be used in frequency calculations
atom # 21
atom # 105
atom # 106
atom # 107
Message: DMol3 job failed
Error: DMol3 exiting
iat,nu... 21 107 2 1 2
Error: in mkhess reading gradient file,
symmetry unique atom data not complete
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发表于 Post on 2017-11-27 11:46:39
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