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# Task parameters <--
Calculate energy <--
Symmetry on <--
Max_memory 2048 <--
File_usage smart <--
Scf_density_convergence 1.000000e-06 <--
Scf_charge_mixing 2.000000e-01 <--
Scf_spin_mixing 5.000000e-01 <--
Scf_diis 6 pulay <--
Scf_iterations 1000 <--
<--
# Electronic parameters <--
Spin_polarization unrestricted <--
Charge 0 <--
Basis dnp <--
Pseudopotential dspp <--
Functional pbe <--
Aux_density octupole <--
Dftd G06 <--
Integration_grid fine <--
Occupation thermal 0.0050 <--
Cutoff_Global 5.2000 angstrom <--
<--
# Kpoint definition file (intervals/offset): <--
Kpoints file 2 2 1 0.0000 0.0000 0.0000 <--
A.kpoints
<--
# Calculated properties <--
Mulliken_analysis charge <--
Hirshfeld_analysis charge <--
Frequency_analysis on <--
______________________________________________________________________>8
这是input↑
$cell vectors
17.39927535065348 0.00000000000000 0.00000000000000
-8.69963767532674 15.06821446110631 0.00000000000000
0.00000000000000 0.00000000000001 61.02605959009299
$coordinates
Ti -0.00000161760556 3.34848031214575 26.43786470670139
Ti 2.89987046433860 1.67423764462685 30.77211882269515
C 0.00000000000000 0.00000000000000 28.60499176469827
Ti -2.89986661874593 8.37119826702862 26.43786470670139
Ti 0.00000546319823 6.69695559950973 30.77211882269515
C -2.89986500114037 5.02271795488288 28.60499176469827
Ti -5.79973161988630 13.39391622380122 26.43786470670139
Ti -2.89985953794214 11.71967355628233 30.77211882269515
C -5.79973000039101 10.04543591165548 28.60499176469827
Ti 5.79973222837812 3.34848031214575 26.43786470670139
Ti 8.69960431032228 1.67423764462685 30.77211882269515
C 5.79973384598368 0.00000000000000 28.60499176469827
Ti 2.89986722723775 8.37119826702862 26.43786470670139
Ti 5.79973930918191 6.69695559950973 30.77211882269515
C 2.89986884484331 5.02271795488288 28.60499176469827
Ti 0.00000222609738 13.39391622380122 26.43786470670139
Ti 2.89987430804154 11.71967355628233 30.77211882269515
C 0.00000384559266 10.04543591165548 28.60499176469827
Ti 11.59946607436179 3.34848031214575 26.43786470670139
Ti 14.49933815630595 1.67423764462685 30.77211882269515
C 11.59946769196736 0.00000000000000 28.60499176469827
Ti 8.69960107322142 8.37119826702862 26.43786470670139
Ti 11.59947315516558 6.69695559950973 30.77211882269515
C 8.69960269082699 5.02271795488288 28.60499176469827
Ti 5.79973607208105 13.39391622380122 26.43786470670139
Ti 8.69960815402521 11.71967355628233 30.77211882269515
C 5.79973769157634 10.04543591165548 28.60499176469827
O 5.79973640845230 6.69695727380708 24.27073752965176
O 8.69960525518534 11.71967523057967 24.27073752965176
O 2.89987140920166 11.71967523057967 24.27073752965176
O 0.00000256246863 6.69695727380708 24.27073752965176
O -2.89986243678202 11.71967523057967 24.27073752965176
O 2.89986756360900 1.67423931892420 24.27073752965176
O 8.69960149652008 1.67423930191667 24.27073752965176
O 11.59947025443598 6.69695727380708 24.27073752965176
O 14.49933525557635 1.67423931892420 24.27073752965176
O 2.89987012796735 8.37119659273128 32.93924576541874
O 8.69960397395103 8.37119659273128 32.93924576541874
O 11.59946897320167 3.34847863784840 32.93924576541874
O 5.79973512721799 3.34847863784840 32.93924576541874
O 0.00000128123431 3.34847863784840 32.93924576541874
O -2.89986371801633 8.37119659273128 32.93924576541874
O -5.79972871915670 13.39391454950388 32.93924576541874
O 0.00000512682698 13.39391454950388 32.93924576541874
O 5.79973897281066 13.39391454950388 32.93924576541874
H -2.89986243678202 11.71967523057967 22.17316210435720
$end
______________________________________________________________________>8
N_atoms = 46 N_atom_types = 4
这是结构
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发表于 Post on 2023-12-28 09:15:13
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