PAT 1142. Maximal Clique (25) - 甲级

A clique is a subset of vertices of an undirected graph such that every two distinct vertices in the clique are adjacent. A maximal clique is a clique that cannot be extended by including one more adjacent vertex. (Quoted from https://en.wikipedia.org/wiki/Clique_(graph_theory))
Now it is your job to judge if a given subset of vertices can form a maximal clique.
Input Specification:
Each input file contains one test case. For each case, the first line gives two positive integers Nv (<= 200), the number of vertices in the graph, and Ne, the number of undirected edges. Then Ne lines follow, each gives a pair of vertices of an edge. The vertices are numbered from 1 to Nv.
After the graph, there is another positive integer M (&

vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Feb 20 2024 19:41:19) complex executed on LinuxIFC date 2025.07.22 10:07:24 running on 48 total cores distrk: each k-point on 48 cores, 1 groups distr: one band on NCORES_PER_BAND= 4 cores, 12 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE In 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = .000 RMAX = 2.264 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids QCUT = -5.520; QGAM = 11.041 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 -.700 23 1.200 1 .000 23 1.520 1 .600 23 1.520 2 .000 7 1.500 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE In 08Apr2002 VRHFIN =In: s2p1 LEXCH = PE EATOM = 53.7908 eV, 3.9535 Ry TITEL = PAW_PBE In 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.400 partial core radius POMASS = 114.820; ZVAL = 3.000 mass and valenz RCORE = 3.100 outmost cutoff radius RWIGS = 3.170; RWIGS = 1.677 wigner-seitz radius (au A) ENMAX = 95.934; ENMIN = 71.951 eV ICORE = 3 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 237.125 DEXC = -.110 RMAX = 4.707 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 3.187 radius for radial grids QCUT = -2.655; QGAM = 5.311 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 3.100 0 .000 23 3.100 1 .000 23 3.100 1 .000 23 3.100 2 -.100 23 3.100 3 -.100 23 3.100 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE H 15Jun2001 VRHFIN =H: ultrasoft test LEXCH = PE EATOM = 12.4884 eV, .9179 Ry TITEL = PAW_PBE H 15Jun2001 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 1.000; ZVAL = 1.000 mass and valenz RCORE = 1.100 outmost cutoff radius RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A) ENMAX = 250.000; ENMIN = 200.000 eV RCLOC = .701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 400.000 RMAX = 2.174 core radius for proj-oper RAUG = 1.200 factor for augmentation sphere RDEP = 1.112 radius for radial grids QCUT = -5.749; QGAM = 11.498 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.100 0 .500 23 1.100 1 -.300 23 1.100 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.64, 21.54] = [ 31.73,129.89] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.645 4.192 0.69E-04 0.93E-04 0.58E-07 0 8 10.645 8.473 0.40E-03 0.65E-03 0.17E-06 1 7 10.645 2.474 0.80E-04 0.12E-03 0.30E-07 1 7 10.645 3.912 0.24E-03 0.53E-03 0.16E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 12.09 optimisation between [QCUT,QGAM] = [ 10.76, 21.65] = [ 32.44,131.24] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 11 10.764 9.989 0.15E-04 0.68E-05 0.17E-07 0 11 10.764 40.533 0.18E-03 0.28E-03 0.11E-05 1 10 10.764 8.252 0.26E-04 0.21E-04 0.71E-07 1 10 10.764 40.362 0.39E-03 0.21E-03 0.95E-06 2 10 10.764 8.820 0.14E-03 0.25E-03 0.18E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 10.60, 21.55] = [ 31.48,130.03] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.603 4.436 0.43E-04 0.79E-04 0.42E-07 0 8 10.603 16.131 0.35E-03 0.56E-03 0.22E-06 1 7 10.603 4.654 0.70E-04 0.28E-03 0.29E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.0389 (will be added to EATOM!!) PAW_PBE In 08Apr2002 : energy of atom 2 EATOM= -53.7908 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0045 (will be added to EATOM!!) POSCAR: In2O3-accuracy positions in direct lattice velocities in cartesian coordinates Using predictor-coordinates on the file exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 VTST: version 3.2, (02/03/18) CHAIN: initializing optimizer OPT: Using VASP Dynamics algorithm CHAIN: Read ICHAIN 0 POSCAR: In2O3-accuracy positions in direct lattice velocities in cartesian coordinates There are predictor-coordinates on the file. we can't use them due to change of POTIM! -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.758 0.297 0.233- 134 2.20 97 2.26 113 2.28 147 2.31 2 0.496 0.716 0.569- 161 0.98 148 2.21 3 0.410 0.621 0.113- 131 2.15 119 2.18 145 2.28 105 2.30 4 0.096 0.964 0.347- 132 2.10 106 2.21 120 2.28 146 2.34 5 0.503 0.759 0.211- 131 2.18 150 2.20 99 2.22 115 2.27 6 0.221 0.114 0.443- 163 0.98 100 2.27 132 2.29 116 2.42 7 0.168 0.089 0.089- 133 2.15 117 2.25 107 2.33 151 2.43 8 0.842 0.439 0.337- 118 2.23 134 2.28 108 2.29 152 2.49 9 0.152 0.373 0.104- 101 2.18 117 2.21 135 2.21 145 2.30 10 0.828 0.707 0.337- 102 2.18 136 2.25 118 2.27 146 2.30 根据上述INCAR运行出的OUTCAR内容来看,参数设置是否合理
最新发布
07-23
<think>我们分析INCAR参数设置的合理性,并基于OUTCAR内容判断潜在问题。由于用户没有提供OUTCAR的具体内容,我们只能根据INCAR参数设置和一般经验进行分析。 首先,回顾用户提供的INCAR设置: 1. 电子弛豫部分: ENCUT = 450 eV:对于In₂O₃,需要确认是否足够。通常,In的赝势截断能建议值在400-500 eV,O在400 eV左右。450 eV可能足够,但最好检查赝势推荐值。 ISMEAR = 0 (Gaussian smearing) 和 SIGMA=0.1:对于分子动力学(MD)模拟,这是合理的选择,因为体系在高温下是金属或窄带隙半导体(In₂O₃是透明导电氧化物,有带隙但可能掺杂,MD中原子运动可能导致带隙变化,用ISMEAR=0合适)。 ALGO = Fast:在MD中,使用快速算法可以加速,但有时稳定性会下降。如果出现电子步收敛困难,可能需要改为Normal。 EDIFF = 1E-4:对于MD,通常可以接受,但若希望更精确,可以设为1E-5。 NELMIN = 4, NELM=200:合理,确保最少4步,最多200步。 2. 交换关联泛函:GGA = PE (PBE),这是常用的,适合氧化物。 3. 性能设置: LASPH = .TRUE.:对含有d电子的In元素很重要,正确。 LREAL = Auto:在MD中,使用实空间投影可以加速,且Auto模式会自动调整,合理。 PREC = Normal:平衡精度和速度,对于MD可以接受,但若需要更高精度,可考虑Accurate。 ISYM = 0:在MD中必须关闭对称性,正确。 4. MD参数: IBRION=0 和 MDALGO=2:使用NVT系综,Nose-Hoover控温。 SMASS = -3:在VASP 5.4.4中,-3表示使用Nose-Hoover热浴,且质量参数由VASP自动设置(对应链长为1)。但注意,对于质量差异大的体系(如In和O),链控温(如SMASS=-1)可能更稳定。 POTIM = 0.5 fs:对于含H体系常用0.5 fs,但In₂O₃不含H,最重原子是In(质量约115),根据经验,时间步长可以取到1~2 fs。0.5 fs可能过于保守,会延长模拟时间。 TEBEG = TEEND = 473 K:目标温度合理。 NSW=15000:总模拟时间7500 fs(7.5 ps),对于大多数研究足够。 5. 电荷混合: AMIX = 0.05, BMIX=0.5:这些参数用于控制电荷混合。AMIX较小(0.05)意味着每次迭代混合的新电荷比例较小,有助于稳定性,但可能收敛慢。BMIX=0.5是Kerker预处理的参数,用于长波部分。对于金属或小带隙体系,BMIX通常取0.8~1.0,这里0.5可能偏小,可能导致收敛慢。 6. 输出控制: 关闭了大部分输出(LCHARG, LVTOT, LWAVE等),节省存储,合理。但注意,如果后续需要分析电子结构,则需开启。 潜在问题分析: 1. 时间步长POTIM=0.5 fs:对于In₂O₃,由于没有轻元素H,时间步长可以增加。一般规则是时间步长应小于最轻原子振动周期的1/10。O原子的振动周期约为10 fs(对应1000 cm-1波数),所以1 fs步长是安全的。建议增大到1.0 fs,这样同样的NSW模拟时间翻倍(15 ps),效率更高。 2. 电荷混合参数:AMIX=0.05可能过于保守,导致收敛慢。在MD中,每一步离子步并不需要电子步完全收敛(因为离子位置变化小),但收敛慢可能导致电子步数增加(NELM可能达到上限)。建议尝试AMIX=0.2,BMIX=1.0(对于金属/窄带隙体系常用)。 3. 控温器:SMASS=-3(单Nose-Hoover热浴)对于质量差异大的体系(In和O原子质量比约7.2)可能引起温度控制波动。建议使用链控温(SMASS=-1,即Nose-Hoover chain)以改善热浴耦合。 4. 电子步收敛:如果OUTCAR中出现很多电子步达到NELM=200的情况,则说明收敛困难。此时需要调整混合参数或算法。可以尝试: ALGO = Normal 增加BMIX(例如1.0)或使用ALGO=Conjugate(但MD中不常用) 5. 截断能:需要确认450 eV是否足够。可以检查OUTCAR中的截断能测试(但通常MD中不做此测试)。如果模拟中出现能量异常,需检查压力(PSTRESS)或考虑提高ENCUT。 6. 并行设置:NCORE=4,但未设置KPAR。如果使用多个k点,设置KPAR可以加速。对于超胞MD,通常只有一个k点(Gamma点),所以KPAR可能不需要。 如何通过OUTCAR判断问题? 如果没有OUTCAR,我们只能推测。但如果有OUTCAR,可以检查: 1. 电子步迭代次数:搜索“LOOP:",查看每一步离子步的电子步迭代次数。如果经常达到NELM(200),说明电子收敛困难。 2. 能量和温度波动:检查OSZICAR或OUTCAR中的温度(T=)和能量(E0)。能量应在一个平均值附近波动,不应有持续上升或下降。温度应围绕473K波动(波动幅度与体系自由度有关)。 3. 原子位置:检查是否有原子飞出(原子间距离异常小或大),这可能导致计算崩溃。 4. 受力:检查受力最大值(在OUTCAR中搜索“max|F|”),如果某个原子受力很大(如>5 eV/A),则可能结构不合理。 5. 压力:OUTCAR中的压力值(在“external pressure”行)。对于MD,压力应在一定范围内波动,如果出现巨大压力(如几十kBar),可能盒子设置不合理。 建议调整: 1. 增大时间步长至1.0 fs:`POTIM = 1.0` 2. 调整控温器为链控温:`SMASS = -1` 3. 调整混合参数:`AMIX = 0.2`,`BMIX = 1.0` 4. 如果电子收敛困难,将`ALGO`改为`Normal`,并考虑增加`EDIFF=1E-5`(但会减慢每一步电子步) 5. 如果模拟中能量漂移严重,可能是时间步长过大或控温器问题。 注意:这些调整需要根据实际模拟结果(OUTCAR)进行验证。 相关问题: 1. 如何从OUTCAR中提取原子受力信息? 2. 如何分析分子动力学模拟中的温度控制效果? 3. 在VASP中如何确定合适的时间步长? 4. 如何解决VASP MD模拟中的电子步收敛问题?</think>### VASP参数合理性分析与问题诊断 基于您提供的INCAR配置和分子动力学(MD)模拟特性,结合典型OUTCAR输出指标,分析如下: --- #### 一、关键参数合理性评估 1. **电子收敛设置** - `ALGO = Fast`:在高温MD中可能导致能量振荡(若OUTCAR出现`ZBRENT`警告或`EDDAV`错误,需改为`ALGO=Normal`)[^1] - `EDIFF = 1E-4`:对MD足够,但若OUTCAR中电子步迭代次数(`LOOP`行)常达`NELM=200`上限,应收紧至`1E-5` - `LMAXMIX`缺失:In的d轨道混合需显式设置`LMAXMIX=6`(否则OUTCAR可能提示`LMAXMIX too small`)[^2] 2. **MD动力学参数** - `POTIM = 0.5 fs`:对含O体系偏保守(可增至1.0 fs),检查OUTCAR中动能波动幅度: $$ \Delta E_{\text{kin}} = \frac{1}{N_{\text{steps}}} \sum |E_{\text{kin}}(t) - \langle E_{\text{kin}} \rangle| $$ 若>0.3 eV/atom,需减小步长 - `SMASS = -3`:单热浴对质量差异大的In-O体系(质量比7.2)控温效果不佳,OUTCAR中若温度标准差>15K,应改用`SMASS=-1`(链控温)[^3] 3. **并行效率** - `NCORE=4`合理,但未设`KPAR`:若OUTCAR显示`LOOP`耗时占比>80%,需添加`KPAR`(如48核设`KPAR=6`)以降低通信开销[^4] --- #### 二、OUTCAR诊断指标与潜在问题 检查OUTCAR以下字段(示例): ```bash grep "T=" OSZICAR | tail -10 # 温度波动监测 grep "LOOP:" OUTCAR | awk '{print $7}' | sort -n # 电子步迭代次数分布 grep "total energy-change" OUTCAR # 能量漂移 ``` | 指标 | 安全范围 | 风险动作 | |---------------------|-------------------|------------------------------| | 温度波动 (σ_T) | < 10 K | >15K → 改用`SMASS=-1` | | 电子步最大迭代 | < 0.8*NELM(160) | 频繁达200 → 设`ALGO=Normal` | | 能量漂移/步 (meV) | < 0.5 | >1.0 → 增大`BMIX`或减小`POTIM` | | 受力最大值 (eV/Å) | < 5.0 | >8.0 → 检查结构合理性 | > **典型问题案例**:若OUTCAR出现`WARNING: sub space matrix is not hermitian`,表明`ALGO=Fast`不稳定,需立即切换算法[^5]。 --- #### 三、优化建议 1. **稳定性强化** ```fortran ALGO = Normal ! 替代Fast SMASS = -1 ! 链控温器 LMAXMIX = 6 ! In的d轨道混合 BMIX = 1.0 ! 提高电荷混合效率 ``` 2. **效率提升** ```fortran POTIM = 1.0 ! 时间步长增至1.0 fs KPAR = 6 ! 并行优化(假设48核) PREC = Accurate ! 提高精度 ``` > 实施后监控OUTCAR中的`energy drift per atom`:若5000步内漂移<0.01 eV,参数合理[^6]。
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