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标题: dmol3计算energy出现error in zpotrf错误 [打印本页]

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Author: CalebParadoX 时间: 2023-12-28 09:15
标题: dmol3计算energy出现error in zpotrf错误
# 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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