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[交流]
【求助】请帮我讲解一下些输出文件
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# Electronic parameters <-- Spin_polarization unrestricted <-- Charge 0 <-- Basis dn <-- Pseudopotential none <-- Functional pbe <-- Aux_density octupole <-- Integration_grid coarse <-- Occupation fermi <-- Cutoff_Global 3.0000 angstrom <-- Scf_density_convergence 1.0000e-004 <-- Scf_charge_mixing 0.0170 <-- Scf_spin_mixing 0.5000 <-- Scf_iterations 50 <-- Scf_diis 6 pulay Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 5.67, e_ref= -0.047605 Ha n=1 L=0 occ= 1.00 e= -0.215484Ha -5.8636eV n=1 L=0 occ= 0.00 e= -0.844172Ha -22.9711eV n=2 L=1 occ= 0.00 e= -1.999810Ha -54.4176eV eliminated Carbon nbas= 2, z= 6, nrfn= 7, rcut= 5.67, e_ref= -0.066236 Ha n=1 L=0 occ= 2.00 e= -9.982571Ha -271.6397eV n=2 L=0 occ= 2.00 e= -0.467375Ha -12.7179eV n=2 L=1 occ= 2.00 e= -0.150150Ha -4.0858eV n=2 L=0 occ= 0.00 e= -1.482166Ha -40.3318eV n=2 L=1 occ= 0.00 e= -1.165960Ha -31.7274eV n=3 L=2 occ= 0.00 e= -2.721908Ha -74.0669eV eliminated n=3 L=2 occ= 0.00 e= -1.380329Ha -37.5607eV eliminated Fluorine nbas= 3, z= 9, nrfn= 7, rcut= 5.67, e_ref= -0.019132 Ha n=1 L=0 occ= 2.00 e= -24.337464Ha -662.2564eV n=2 L=0 occ= 2.00 e= -1.085745Ha -29.5446eV n=2 L=1 occ= 5.00 e= -0.398014Ha -10.8305eV n=2 L=0 occ= 0.00 e= -2.494863Ha -67.8887eV n=2 L=1 occ= 0.00 e= -1.800889Ha -49.0047eV n=3 L=2 occ= 0.00 e= -2.721908Ha -74.0669eV eliminated n=3 L=2 occ= 0.00 e= -1.380329Ha -37.5607eV eliminated Symmetry orbitals n norb representation 1 37 a total number of valence orbitals: 37 Message: Start SCF iterations Total E (au) Binding E (au) Convergence Time (m) Iter ----------------------------------------------------------------------------- Ef -178.6781040 -0.9507402 0.15E+00 0.023 1 。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。。 Energy of Highest Occupied Molecular Orbital -0.27315Ha -7.433eV HOMO is orbital number 26 LUMO is orbital number 27 state eigenvalue occupation (au) (ev) 1 - 1 a -24.226977 -659.250 1.000 2 + 1 a -24.226972 -659.250 1.000 。。。。。。。。。。。。。。。。。。。。。。。。。。。。 Orbital occupation is: 13 a ( 1) alpha and 13 a ( 1) beta Total number electrons: 26.0 df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z ----------------------------------------------------------------------------- df H 1.597643 1.720242 1.771919 -0.001540 -0.013177 0.020712 df C 1.889726 2.910178 0.000000 0.023214 0.003671 0.006359 df C 4.632191 3.820213 -0.108640 0.023672 -0.023919 0.060079 df H 1.458393 1.720243 -1.743261 0.000908 -0.012058 -0.021165 df H 0.569931 4.612048 0.052283 -0.009909 0.022183 -0.000441 df H 5.607952 2.956563 -1.824144 0.003654 -0.010807 -0.018822 df F 5.837439 3.075850 2.056457 -0.034942 0.012767 -0.045947 df H 4.675490 5.968886 -0.257923 -0.005057 0.021341 -0.000775 ----------------------------------------------------------------------------- Total E (au) Binding E (au) Convergence Time (m) Iter ----------------------------------------------------------------------------- Ef -178.8559653 -1.1286015 0.77E-04 0.221 34 binding energy -1.128602Ha -30.71082eV -708.222kcal/mol -2963.202kJ/mol ----------------------------------------------------------------------------- ~~~~~~~~~~~~~~~~~~~~~ End Computing SCF Energy/Gradient ~~~~~~~~~~~~~~~~~~~~~ 问题比较多，先问这么多呵呵，谢谢 [ Last edited by freshgirl on 2009-6-23 at 14:49 ] |
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acridine
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wwj_0905(金币+2):非常感谢 1-18 12:57
wuchenwf(金币+4):xiexie讨论 1-18 21:08
wwj_0905(金币+2):非常感谢 1-18 12:57
wuchenwf(金币+4):xiexie讨论 1-18 21:08
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Hydrogen nbas= 1, z= 1, nrfn= 3, rcut= 5.67, e_ref= -0.047605 Ha n=1 L=0 occ= 1.00 e= -0.215484Ha -5.8636eV 等等 描述的是你输入得原子轨道基失，并非你的计算结果 Energy of Highest Occupied Molecular Orbital -0.27315Ha -7.433eV HOMO is orbital number 26 LUMO is orbital number 27 最HOMO能量是 -0.27315Ha -7.433eV 第26条轨道是HOMO 第27条轨道是LUMO 1 - 1 a -24.226977 -659.250 1.000 2 + 1 a -24.226972 -659.250 1.000 +-表示不同自旋方向 df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z ----------------------------------------------------------------------------- df H 1.597643 1.720242 1.771919 -0.001540 -0.013177 0.020712 ATOMIC COORDINATES 才是坐标 DERIVATIVES好像是两步之间得原子位移，这个不一定对，你再验证一下 |
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