VASP 應用 - HackMD

[論文連結](https://www.grb.gov.tw/search/planDetail?id=11722328) --- slideOptions: transition: slide --- # VASP 應用核廢料於吸附及緩衝材料之微結構分析計畫主持人：李志浩 e-mail：chlee@mx.nthu.edu.tw 計畫參與人員：劉衛蒼執行單位：國立清華大學工程與系統科學系 --- # 摘要用同步輻射光以微結構分析角度，探討蒙托土(Montmorillonite)及膨潤土緩衝材料吸附機制及作用原理，並開發新型核種吸附材料，合成適當無機化合物來吸附核種，探討其吸附機制及原因。結合第一原理計算實施理論計算，以量子力學之密度泛函理論為基礎，進行電子結構計算和分子動力學模擬 --- # VASP部分用VASP 來計算放射性核種吸附於材料之電子結構，計算鍵結能量、電荷密度分佈、能帶、電子態密度等數據，瞭解吸收機制。 --- # VASP 計算結果蒙脫土及 K4Nb6O17 無機材料，其分子間均含數十個原子，計算時將會秏費大量運算時間及成本，如何簡約化使用 k 點的數目目前本研究仍在進行相關計算及演算，對蒙脫土 KPOINTS 運算結果如表三所示，計算結果 k 點僅需使(4,2,1)即可，以結省計算成本。 --- ![](https://i.imgur.com/26DGcu2.jpg) --- # 運行時間 (一台4核共8核) ![](https://i.imgur.com/2Vgzgxx.png) (一台8核) ![](https://i.imgur.com/8gEhNjP.png) # E0收斂能量 ![](https://i.imgur.com/mCZqmkA.png) --- # INCAR NELM = 180 EDIFF = 1E-06 SIGMA = 0.1 LREAL = Auto NSW = 500 IBRION = 2 ISMEAR = 0 ISPIN = 1 ALGO = Normal ISIF = 2 --- # KPOINTS Automatic mesh 0 Gamma Monkhorst-Pack 1 1 1 0.0 0.0 0.0 --- # POSCAR H2 Al2 O12 Si4 1.0 5.1399998665 0.0000000000 0.0000000000 0.0000000000 8.8999996185 0.0000000000 -3.1956626522 0.0000000000 18.2726629671 Al O Si 8 48 16 Direct 0.000000000 0.333000004 0.000000000 0.000000000 0.666999996 0.000000000 0.000000000 0.333000004 0.500000000 0.000000000 0.666999996 0.500000000 0.500000000 0.833000004 0.000000000 0.500000000 0.166999996 0.000000000 0.500000000 0.833000004 0.500000000 0.500000000 0.166999996 0.500000000 0.202999994 0.500000000 0.057999998 0.796999991 0.500000000 0.942000031 0.796999991 0.500000000 0.442000002 0.202999994 0.500000000 0.557999969 0.703000009 0.000000000 0.057999998 0.296999991 0.000000000 0.942000031 0.296999991 0.000000000 0.442000002 0.703000009 0.000000000 0.557999969 0.202999994 0.166999996 0.057999998 0.796999991 0.833000004 0.942000031 0.796999991 0.166999996 0.442000002 0.202999994 0.833000004 0.557999969 0.703000009 0.666999996 0.057999998 0.296999991 0.333000004 0.942000031 0.296999991 0.666999996 0.442000002 0.703000009 0.333000004 0.557999969 0.202999994 0.833000004 0.057999998 0.796999991 0.166999996 0.942000031 0.796999991 0.833000004 0.442000002 0.202999994 0.166999996 0.557999969 0.703000009 0.333000004 0.057999998 0.296999991 0.666999996 0.942000031 0.296999991 0.333000004 0.442000002 0.703000009 0.666999996 0.557999969 0.025000000 0.082999997 0.175999999 0.975000024 0.916999996 0.824000001 0.975000024 0.082999997 0.324000001 0.025000000 0.916999996 0.675999999 0.524999976 0.583000004 0.175999999 0.474999994 0.416999996 0.824000001 0.474999994 0.583000004 0.324000001 0.524999976 0.416999996 0.675999999 0.524999976 0.082999997 0.175999999 0.474999994 0.916999996 0.824000001 0.474999994 0.082999997 0.324000001 0.524999976 0.916999996 0.675999999 0.025000006 0.583000004 0.175999999 0.975000024 0.416999996 0.824000001 0.975000024 0.583000004 0.324000001 0.025000006 0.416999996 0.675999999 0.275000006 0.333000004 0.175999999 0.725000024 0.666999996 0.824000001 0.725000024 0.333000004 0.324000001 0.275000006 0.666999996 0.675999999 0.774999976 0.833000004 0.175999999 0.224999994 0.166999996 0.824000001 0.224999994 0.833000004 0.324000001 0.774999976 0.166999996 0.675999999 0.761000037 0.000000000 0.143000007 0.238999993 0.000000000 0.856999993 0.238999993 0.000000000 0.356999993 0.761000037 0.000000000 0.643000007 0.261000007 0.500000000 0.143000007 0.738999963 0.500000000 0.856999993 0.738999963 0.500000000 0.356999993 0.261000007 0.500000000 0.643000007 0.261000007 0.166999996 0.143000007 0.738999963 0.833000004 0.856999993 0.738999963 0.166999996 0.356999993 0.261000007 0.833000004 0.643000007 0.761000037 0.666999996 0.143000007 0.238999993 0.333000004 0.856999993 0.238999993 0.666999996 0.356999993 0.761000037 0.333000004 0.643000007 --- # POTCAR PAW_PBE Al 04Jan2001 3.00000000000000 parameters from PSCTR are: VRHFIN =Al: s2p1 LEXCH = PE EATOM = 53.5387 eV, 3.9350 Ry TITEL = PAW_PBE Al 04Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.500 partial core radius POMASS = 26.981; ZVAL = 3.000 mass and valenz RCORE = 1.900 outmost cutoff radius RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A) ENMAX = 240.300; ENMIN = 180.225 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 291.052 DEXC = 0.000 RMAX = 1.939 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.966 radius for radial grids RDEPT = 1.856 core radius for aug-charge Atomic configuration 6 entries n l j E occ. 1 0 0.50 -1511.1048 2.0000 2 0 0.50 -108.1629 2.0000 2 1 1.50 -69.6402 6.0000 3 0 0.50 -7.7528 2.0000 3 1 1.50 -2.7121 1.0000 3 2 2.50 -2.7212 0.0000 Description l E TYP RCUT TYP RCUT 0 -7.7528455 23 1.900 0 -3.3096929 23 1.900 1 -2.7120682 23 1.900 1 13.6058260 23 1.900 2 -2.7211652 7 1.900 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 2.17 1.95 1.85 1.68 1.61 1.48 1.37 1.32 1.24 1.17 1.14 1.08 1.03 0.977 0.931 0.886 0.843 0.801 0.758 0.695 0.653 0.611 0.549 0.509 0.469 0.413 0.359 0.325 0.278 0.235 0.197 0.163 0.133 0.107 0.858E-01 0.676E-01 0.483E-01 0.370E-01 0.256E-01 0.193E-01 0.132E-01 0.922E-02 0.676E-02 0.535E-02 0.461E-02 0.426E-02 0.410E-02 0.397E-02 0.383E-02 0.358E-02 0.322E-02 0.288E-02 0.243E-02 0.199E-02 0.152E-02 0.120E-02 0.964E-03 0.771E-03 0.660E-03 0.604E-03 0.576E-03 0.555E-03 0.527E-03 0.479E-03 0.425E-03 0.355E-03 0.288E-03 0.231E-03 0.185E-03 0.161E-03 0.147E-03 0.140E-03 0.133E-03 0.123E-03 0.108E-03 0.913E-04 0.740E-04 0.607E-04 0.519E-04 0.482E-04 0.459E-04 0.430E-04 0.384E-04 0.320E-04 0.261E-04 0.219E-04 0.198E-04 0.188E-04 0.176E-04 0.155E-04 0.128E-04 0.107E-04 0.933E-05 0.881E-05 0.825E-05 0.723E-05 0.594E-05 0.506E-05 0.462E-05 0.439E-05 END of PSCTR-controll parameters (local part) ---

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