ABACUS 数值原子轨道基组 10 个典型算例
作者：陈诺，邮箱：chennuo@stu.pku.edu.cn
审核：陈默涵，邮箱：mohanchen@pku.edu.cn
最后更新时间：2026/04/10
一、介绍
ABACUS（原子算筹）作为一款高效、开源的第一性原理材料计算软件，不仅支持 CPU，还兼容 GPU、DCU 等多种异构硬件设备，其数值原子轨道基组模块能够在不同计算平台上处理不同类型的材料体系，提供灵活可靠的计算支持。为了验证该软件在不同硬件平台上的正确性和效率，开发团队提供了一系列算例和结果供对比，为跨平台计算结果的一致性提供参考依据。本算例集选取10个典型测试案例，涵盖半导体、分子、二维材料、金属表面、钙钛矿、金属单质、铁磁材料、液态体系、电池材料等多种代表性体系。
二、软件和算例准备
以上 10 个算例可在 gitee 或者 GitHub 上免费下载。具体方式是：在网页右侧点击 克隆/下载-> 下载 ZIP 得到算例压缩包并解压，或在命令行通过如下命令下载算例：
gitee网站
git clone https://gitee.com/mcresearch/abacus-user-guide.git
GitHub网站
git clone https://github.com/MCresearch/abacus-user-guide.git
进入目录 /abacus-user-guide/examples/ ，lcao-gv 子目录下有十个算例，配备了相应的赝势和轨道文件，无需额外下载。
三、算例概览
算例使用官网提供下载链接（https://abacus.ustc.edu.cn/pseudo/list.htm）的 SG15 ONCV v1.0 赝势和基于 SG15 ONCV v1.0 赝势，在 ABACUS 第二版数值原子轨道基组方案下生成的 DZP 轨道。使用 ScaLAPACK 作为对角化求解器，不依赖 ELPA。
十个算例的基本情况如下。对于每个算例，我们基于 ABACUS Release v3.9.0.27 版本（Release v3.9.0.27 · deepmodeling/abacus-develop）给出一组参考结果。测试使用的 CPU 硬件为 Intel® Xeon® Gold 6132，以下算例使用 28 进程并行。
| 序号 | 成分和结构 | 材料体系 | 原子数 | 波函数能量截断值 | FFT格子 | 电荷密度混合系数 | k点 | 约化k点 | 电子数/能带数 |
|---|---|---|---|---|---|---|---|---|---|
| 1 | GaAs (Zinc-Blend) | 半导体材料 | 8 | 60 | 54 * 54 * 54 | 0.7 | 7*7*7 | 20 | 72/46 |
| 2 | C2H6O | 分子 | 9 | 90 | 180 * 180 * 180 | 0.7 | 1*1*1 | 1 | 20/20 |
| 3 | MoS2 (2 * 2) | 二维材料 | 12 | 60 | 192 * 60 * 60 | 0.7 | 1*7*7 | 25 | 104/62 |
| 4 | Pt (111) 表面 | 金属表面 | 12 | 50 | 180 * 48 * 48 | 0.3 | 1*7*7 | 8 | 216/129 |
| 5 | Ba3Ti3O9 | 钙钛矿 | 15 | 90 | 72 * 72 * 81 | 0.3 | 7*7*6 | 148 | 120/72 |
| 6 | Na16 | 金属 | 16 | 60 | 60 * 60 * 60 | 0.3 | 7*7*7 | 172 | 144/86 |
| 7 | Fe (bcc) 3*3*3 | 铁磁 | 27 | 60 | 72 * 72 * 72 | 0.3 | 6*6*6 | 16 | 432/286 |
| 8 | 32 H2O | 液态水 | 96 | 90 | 120 * 120 * 120 | 0.7 | Gamma | 1 | 256/128 |
| 9 | Li27Ni9O54Mn9Co9 | 电池阳极 | 108 | 80 | 96 * 96 * 160 | 0.3 | Gamma | 1 | 855/490 |
| 10 | 金刚石Si | 大半导体 | 216 | 60 | 160 * 160 * 160 | 0.7 | Gamma | 1 | 864/518 |
四、参考结果
001_4GaAs
- 关键参数
FFT格子54*54*54；symmetry 1；非自旋极化（nspin=1）；k点数 20；
- 晶格：
LATTICE_CONSTANT
1.889716
LATTICE_VECTORS
5.75018 0.00000 0.00000
0.00000 5.75018 0.00000
0.00000 0.00000 5.75018
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -7.83532746e+03 | 0.00000000e+00 | 6.1364e-02 | 1.78 |
| GV2 | -7.83611288e+03 | -7.85419462e-01 | 2.1248e-02 | 1.64 |
| GV3 | -7.83615555e+03 | -4.26704845e-02 | 7.2990e-03 | 1.62 |
| GV4 | -7.83615650e+03 | -9.51580472e-04 | 5.8226e-04 | 1.62 |
| GV5 | -7.83615656e+03 | -5.56956242e-05 | 2.3528e-04 | 1.63 |
| GV6 | -7.83615656e+03 | -2.66799564e-06 | 9.9770e-06 | 1.64 |
| GV7 | -7.83615656e+03 | -1.37920968e-07 | 9.0716e-07 | 1.63 |
| GV8 | -7.83615656e+03 | 4.73472046e-09 | 1.8934e-07 | 1.61 |
| GV9 | -7.83615656e+03 | -6.65119176e-10 | 2.2144e-08 | 1.63 |
总耗时（秒）：16
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 5.0492986483 | 0.0000000000 | 0.0000000000 |
| 0.0000000000 | 5.0492986483 | -0.0000000000 |
| 0.0000000000 | -0.0000000000 | 5.0492986483 |
总压强：5.049299 kbar
总能量：-7836.156558202075 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -575.946677502500 | -7836.156558202100 |
| E_KS(sigma->0) | -575.946677455400 | -7836.156557561900 |
| E_Harris | -575.946677061900 | -7836.156552207100 |
| E_band | -20.345557061100 | -276.815505015000 |
| E_one_elec | -340.360836347000 | -4630.846750364400 |
| E_Hartree | 215.048842948000 | 2925.889612400500 |
| E_xc | -84.834582876400 | -1154.233714572900 |
| E_Ewald | -365.800101133000 | -4976.965704385000 |
| E_entropy(-TS) | -0.000000094100 | -0.000001280300 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -502.115824328700 | -6831.636266837700 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.494021754000 | 6.721510790300 |
| E_gap(k) | 0.008749324200 | 0.119040663100 |
002_C2H6O
- 关键参数
FFT格子180*180*180；symmetry 1；非自旋极化（nspin=1）；k点数 1；
- 晶格：
LATTICE_CONSTANT
1
LATTICE_VECTORS
28.00000 0.00000 0.00000
0.00000 28.00000 0.00000
0.00000 0.00000 28.00000
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -6.42196726e+02 | 0.00000000e+00 | 5.3277e-01 | 2.48 |
| GV2 | -6.65534085e+02 | -2.33373593e+01 | 1.5869e-01 | 2.50 |
| GV3 | -6.65550343e+02 | -1.62573738e-02 | 5.8930e-02 | 2.48 |
| GV4 | -6.65563384e+02 | -1.30415410e-02 | 3.5480e-02 | 2.48 |
| GV5 | -6.65550574e+02 | 1.28105595e-02 | 2.0505e-02 | 2.49 |
| GV6 | -6.65549359e+02 | 1.21514727e-03 | 1.5201e-02 | 2.49 |
| GV7 | -6.65553524e+02 | -4.16577632e-03 | 1.1682e-02 | 2.49 |
| GV8 | -6.65554464e+02 | -9.39916914e-04 | 8.7689e-03 | 2.51 |
| GV9 | -6.65554536e+02 | -7.14891688e-05 | 6.6179e-03 | 2.52 |
| GV10 | -6.65554318e+02 | 2.17772210e-04 | 4.6195e-03 | 2.51 |
| GV11 | -6.65554458e+02 | -1.40106483e-04 | 3.3018e-03 | 2.52 |
| GV12 | -6.65554552e+02 | -9.36608726e-05 | 2.0723e-03 | 2.52 |
| GV13 | -6.65554750e+02 | -1.97799725e-04 | 1.3972e-03 | 2.51 |
| GV14 | -6.65554914e+02 | -1.64687252e-04 | 7.4825e-04 | 2.52 |
| GV15 | -6.65554976e+02 | -6.12114168e-05 | 2.7341e-04 | 2.51 |
| GV16 | -6.65554995e+02 | -1.95864334e-05 | 1.0363e-04 | 2.52 |
| GV17 | -6.65554999e+02 | -3.96319584e-06 | 3.7434e-05 | 2.51 |
| GV18 | -6.65555001e+02 | -1.44041457e-06 | 1.7133e-05 | 2.52 |
| GV19 | -6.65555000e+02 | 4.73586895e-07 | 5.7286e-06 | 2.52 |
| GV20 | -6.65555000e+02 | -7.64815513e-08 | 2.7139e-06 | 2.51 |
| GV21 | -6.65555000e+02 | -5.99632006e-08 | 1.5059e-06 | 2.51 |
| GV22 | -6.65555000e+02 | 3.19002951e-08 | 8.9766e-07 | 2.53 |
| GV23 | -6.65555000e+02 | 2.99871107e-08 | 5.9144e-07 | 2.53 |
| GV24 | -6.65555000e+02 | 1.82664154e-08 | 4.5101e-07 | 2.53 |
| GV25 | -6.65555000e+02 | 1.31533117e-08 | 3.0775e-07 | 2.51 |
| GV26 | -6.65555000e+02 | -2.34058145e-09 | 2.2485e-07 | 2.51 |
| GV27 | -6.65555000e+02 | -3.43309770e-09 | 1.2830e-07 | 2.52 |
| GV28 | -6.65555000e+02 | -3.34947443e-09 | 4.2371e-08 | 2.68 |
总耗时（秒）：75
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 174.5599278665 | -19.9912523887 | -14.9892185477 |
| -19.9912523887 | 108.6009245884 | -7.6772074686 |
| -14.9892185477 | -7.6772074686 | 78.4119784000 |
总压强：120.524277 kbar
总能量：-665.5550001116918 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -48.917372714900 | -665.555000111700 |
| E_KS(sigma->0) | -48.917372714900 | -665.555000111700 |
| E_Harris | -48.917372815700 | -665.555001484100 |
| E_band | -25.068687959000 | -341.076997626700 |
| E_one_elec | -349.704275280600 | -4757.970758777200 |
| E_Hartree | 178.063988202800 | 2422.684848162600 |
| E_xc | -24.210289849800 | -329.397892189400 |
| E_Ewald | 146.933204212800 | 1999.128802692200 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -422.620754068800 | -5750.050348391700 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.022927144300 | 0.311939801900 |
| E_gap(k) | 0.447049695200 | 6.082423143200 |
003_4MoS2
- 关键参数
FFT格子192*60*60；symmetry 1；非自旋极化（nspin=1）；k点数 25；
- 晶格：
LATTICE_CONSTANT
1.88972
LATTICE_VECTORS
20.0000000 0.0000000 0.0000000
0.0000000 6.3806400 0.0000000
0.0000000 3.1903200 5.5257800
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -9.69723801e+03 | 0.00000000e+00 | 5.5799e-02 | 3.32 |
| GV2 | -9.69612548e+03 | 1.11252385e+00 | 5.8026e-02 | 3.18 |
| GV3 | -9.69872734e+03 | -2.60186109e+00 | 2.4899e-02 | 3.18 |
| GV4 | -9.69900306e+03 | -2.75718150e-01 | 2.5789e-03 | 3.18 |
| GV5 | -9.69900564e+03 | -2.57486358e-03 | 7.0746e-04 | 3.19 |
| GV6 | -9.69900587e+03 | -2.29116350e-04 | 2.1382e-04 | 3.18 |
| GV7 | -9.69900617e+03 | -2.99523279e-04 | 1.4574e-04 | 3.18 |
| GV8 | -9.69900631e+03 | -1.44728819e-04 | 8.1747e-05 | 3.19 |
| GV9 | -9.69900638e+03 | -7.03212577e-05 | 5.6406e-05 | 3.22 |
| GV10 | -9.69900644e+03 | -5.58799798e-05 | 4.2936e-05 | 3.18 |
| GV11 | -9.69900652e+03 | -8.27446801e-05 | 3.3127e-05 | 3.18 |
| GV12 | -9.69900656e+03 | -4.33895599e-05 | 1.8129e-05 | 3.18 |
| GV13 | -9.69900659e+03 | -2.70075369e-05 | 9.1605e-06 | 3.19 |
| GV14 | -9.69900659e+03 | -5.09999617e-06 | 2.1979e-06 | 3.22 |
| GV15 | -9.69900660e+03 | -1.61098052e-07 | 5.8536e-07 | 3.24 |
| GV16 | -9.69900660e+03 | -2.38623105e-08 | 3.7962e-07 | 3.24 |
| GV17 | -9.69900660e+03 | -5.05227619e-08 | 1.0249e-07 | 3.46 |
| GV18 | -9.69900660e+03 | -1.88708231e-10 | 2.8806e-08 | 3.73 |
总耗时（秒）：60
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 3.0484581924 | -0.0000058891 | -0.0000033832 |
| -0.0000058891 | 1.3207382508 | 0.0001227540 |
| -0.0000033832 | 0.0001227540 | 1.3219117262 |
总压强：1.897036 kbar
总能量：-9699.006595105177 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -712.863580766300 | -9699.006595105200 |
| E_KS(sigma->0) | -712.863580766300 | -9699.006595105200 |
| E_Harris | -712.863589764000 | -9699.006717525401 |
| E_band | -132.923831811100 | -1808.521512624500 |
| E_one_elec | -4454.060202278800 | -60600.597986024797 |
| E_Hartree | 2225.095913036600 | 30273.983013810601 |
| E_xc | -99.063404368300 | -1347.826762686500 |
| E_Ewald | 1615.164112844200 | 21975.435139795602 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -4767.431275706900 | -64864.230173022399 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.014297281400 | 0.194524493400 |
| E_gap(k) | 0.119956610400 | 1.632093414500 |
004_12Pt111
- 关键参数
FFT格子180*48*48；symmetry 1；非自旋极化（nspin=1）；k点数 8；
- 晶格：
LATTICE_CONSTANT
1.889716
LATTICE_VECTORS
20.00000 0.00000 0.00000
0.00000 5.54844 0.00000
0.00000 -2.77422 4.80509
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -3.96006108e+04 | 0.00000000e+00 | 2.4136e-02 | 2.84 |
| GV2 | -3.96002641e+04 | 3.46702164e-01 | 1.7073e-02 | 2.49 |
| GV3 | -3.96003144e+04 | -5.03363480e-02 | 1.4619e-02 | 2.49 |
| GV4 | -3.96007256e+04 | -4.11156927e-01 | 4.7478e-03 | 2.49 |
| GV5 | -3.96007410e+04 | -1.53970586e-02 | 2.5304e-03 | 2.49 |
| GV6 | -3.96007420e+04 | -9.99775145e-04 | 8.2732e-04 | 2.50 |
| GV7 | -3.96007429e+04 | -9.21115423e-04 | 4.2672e-04 | 2.50 |
| GV8 | -3.96007434e+04 | -5.18253833e-04 | 2.2910e-04 | 2.50 |
| GV9 | -3.96007434e+04 | 7.09372741e-05 | 1.3286e-04 | 2.49 |
| GV10 | -3.96007435e+04 | -9.94657204e-05 | 9.5887e-05 | 2.55 |
| GV11 | -3.96007440e+04 | -5.22650023e-04 | 8.3551e-05 | 2.50 |
| GV12 | -3.96007440e+04 | 2.39451751e-05 | 3.0550e-05 | 2.49 |
| GV13 | -3.96007440e+04 | -3.36559027e-05 | 2.4887e-05 | 2.50 |
| GV14 | -3.96007441e+04 | -8.00135646e-05 | 1.7604e-05 | 2.50 |
| GV15 | -3.96007441e+04 | -7.29767584e-05 | 1.2796e-05 | 2.51 |
| GV16 | -3.96007442e+04 | -6.59408370e-05 | 7.2231e-06 | 2.51 |
| GV17 | -3.96007442e+04 | -2.86118430e-05 | 5.4695e-06 | 2.50 |
| GV18 | -3.96007443e+04 | -2.13949782e-05 | 4.0036e-06 | 2.52 |
| GV19 | -3.96007443e+04 | -3.37013040e-05 | 2.1013e-06 | 2.54 |
| GV20 | -3.96007443e+04 | -8.56360428e-06 | 1.5698e-06 | 2.52 |
| GV21 | -3.96007443e+04 | -4.56830455e-06 | 1.2121e-06 | 2.49 |
| GV22 | -3.96007443e+04 | -3.35177992e-06 | 1.0411e-06 | 2.50 |
| GV23 | -3.96007443e+04 | -2.26186305e-06 | 8.6643e-07 | 2.49 |
| GV24 | -3.96007443e+04 | -6.51792044e-06 | 5.8185e-07 | 2.49 |
| GV25 | -3.96007443e+04 | -1.96846196e-06 | 4.7769e-07 | 2.49 |
| GV26 | -3.96007443e+04 | -1.13702587e-06 | 3.9232e-07 | 2.48 |
| GV27 | -3.96007443e+04 | -1.80484265e-06 | 2.7833e-07 | 2.48 |
| GV28 | -3.96007443e+04 | -1.21835603e-06 | 1.9304e-07 | 2.48 |
| GV29 | -3.96007443e+04 | -5.11764349e-07 | 1.2788e-07 | 2.48 |
| GV30 | -3.96007443e+04 | -2.71634671e-07 | 1.0290e-07 | 2.49 |
| GV31 | -3.96007443e+04 | 1.50490174e-07 | 6.2488e-08 | 2.50 |
总耗时（秒）：80
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 22.9002347320 | 0.0000000000 | 0.0000000000 |
| 0.0000000000 | -29.7003495349 | 0.0000000000 |
| -0.0000000000 | 0.0000000000 | -29.7003494283 |
总压强：-12.166821 kbar
总能量：-39600.74431945421 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -2910.599979468500 | -39600.744319454199 |
| E_KS(sigma->0) | -2910.599760051900 | -39600.741334138198 |
| E_Harris | -2910.600081941200 | -39600.745713667297 |
| E_band | -406.596578917200 | -5532.030260580500 |
| E_one_elec | -18295.910557841500 | -248928.633685002686 |
| E_Hartree | 9126.777079727401 | 124176.172660093303 |
| E_xc | -278.929771330300 | -3795.034231929700 |
| E_Ewald | 6537.463708809100 | 88946.756908016905 |
| E_entropy(-TS) | -0.000438833200 | -0.005970632100 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -19450.414127481301 | -264636.460593443713 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.330411892900 | 4.495484430300 |
| E_gap(k) | 0.003079703600 | 0.041901517400 |
005_3BaTiO3
- 关键参数
FFT格子72*72*81；symmetry 1；非自旋极化（nspin=1）；k点数 148；
- 晶格：
LATTICE_CONSTANT
1.889716
LATTICE_VECTORS
5.75467 0.00000 0.00000
-2.87734 4.98369 0.00000
0.00000 0.00000 7.10999
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -1.07378752e+04 | 0.00000000e+00 | 1.6668e-01 | 30.69 |
| GV2 | -1.07501361e+04 | -1.22609215e+01 | 5.1429e-02 | 30.31 |
| GV3 | -1.07490668e+04 | 1.06926435e+00 | 3.8539e-02 | 30.44 |
| GV4 | -1.07493752e+04 | -3.08380301e-01 | 9.2876e-03 | 30.20 |
| GV5 | -1.07493888e+04 | -1.35686148e-02 | 4.2874e-03 | 30.23 |
| GV6 | -1.07493931e+04 | -4.33402553e-03 | 2.5175e-03 | 30.22 |
| GV7 | -1.07494001e+04 | -6.95371100e-03 | 7.3362e-04 | 30.25 |
| GV8 | -1.07494003e+04 | -1.94591065e-04 | 2.7003e-04 | 30.19 |
| GV9 | -1.07494003e+04 | -3.96279304e-05 | 2.1662e-05 | 30.36 |
| GV10 | -1.07494003e+04 | -1.57088775e-07 | 8.4507e-06 | 30.21 |
| GV11 | -1.07494003e+04 | -2.52142039e-08 | 1.7106e-06 | 30.22 |
| GV12 | -1.07494003e+04 | -3.75869674e-10 | 5.9671e-07 | 35.09 |
| GV13 | -1.07494003e+04 | 4.79504522e-11 | 2.5279e-07 | 31.35 |
| GV14 | -1.07494003e+04 | -3.24825644e-11 | 2.8069e-08 | 30.40 |
总耗时（秒）：434
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -19.4482618694 | 0.0010237599 | -0.0000962267 |
| 0.0010237599 | -19.4480938108 | 0.0000078982 |
| -0.0000962267 | 0.0000078982 | -16.3556773832 |
总压强：-18.417344 kbar
总能量：-10749.40029987349 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -790.066066428500 | -10749.400299873500 |
| E_KS(sigma->0) | -790.066066428500 | -10749.400299873500 |
| E_Harris | -790.066066321300 | -10749.400298415099 |
| E_band | -37.821753050400 | -514.591349833800 |
| E_one_elec | -239.512581258800 | -3258.735847807100 |
| E_Hartree | 184.626047224500 | 2511.966241470800 |
| E_xc | -128.886082393000 | -1753.585113442600 |
| E_Ewald | -606.293450001200 | -8249.045580094500 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -577.955935233500 | -7863.493912095200 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.855740081000 | 11.642941108000 |
| E_gap(k) | 0.187900348400 | 2.556515394400 |
006_16Na
- 关键参数
FFT格子60*60*60；symmetry 1；非自旋极化（nspin=1）；k点数 172；
- 晶格：
LATTICE_CONSTANT
1.8897261246257702
LATTICE_VECTORS
6.346640091744497 4.937196701587207e-38 1.2037062152420224e-35
-0.3705014335305696 6.058733473921547 0.0
-0.015873658000553906 0.3179036738246763 6.2932225242482485
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -1.85257023e+04 | 0.00000000e+00 | 4.2356e-02 | 26.75 |
| GV2 | -1.85245778e+04 | 1.12455605e+00 | 2.9671e-02 | 26.65 |
| GV3 | -1.85247573e+04 | -1.79520954e-01 | 8.6874e-03 | 26.52 |
| GV4 | -1.85247604e+04 | -3.10402090e-03 | 5.2229e-04 | 26.59 |
| GV5 | -1.85247600e+04 | 3.52301234e-04 | 5.3244e-04 | 26.55 |
| GV6 | -1.85247601e+04 | -4.62085515e-05 | 1.0065e-04 | 26.56 |
| GV7 | -1.85247601e+04 | -3.87314983e-06 | 5.4158e-06 | 26.55 |
| GV8 | -1.85247601e+04 | -1.43170770e-08 | 1.4810e-06 | 26.56 |
| GV9 | -1.85247601e+04 | 3.65042152e-10 | 4.9926e-07 | 26.53 |
| GV10 | -1.85247601e+04 | -8.63108140e-10 | 6.1613e-08 | 26.55 |
总耗时（秒）：267
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 386.5075495733 | 10.3823468639 | -1.0836393785 |
| 10.3823468639 | 395.6843089021 | -8.4652881885 |
| -1.0836393785 | -8.4652881885 | 390.6868799635 |
总压强：390.959579 kbar
总能量：-18524.760096536862 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1361.544265978600 | -18524.760096536898 |
| E_KS(sigma->0) | -1361.544224159700 | -18524.759527561499 |
| E_Harris | -1361.544251220300 | -18524.759895739600 |
| E_band | -216.090784351600 | -2940.065952471600 |
| E_one_elec | -764.413099979500 | -10400.373785565100 |
| E_Hartree | 406.035050547200 | 5524.390275159500 |
| E_xc | -203.056959395300 | -2762.731666331100 |
| E_Ewald | -800.109173513100 | -10886.043781849499 |
| E_entropy(-TS) | -0.000083637800 | -0.001137950700 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1051.478800481800 | -14306.103012757600 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.668867844400 | 9.100413893400 |
| E_gap(k) | 0.001091671700 | 0.014852955500 |
007_27Fe
- 关键参数
FFT格子72*72*72；symmetry 1；自旋极化（nspin=2）；k点数 32；
- 晶格：
LATTICE_CONSTANT
1.88972
LATTICE_VECTORS
4.2600000 -4.2600000 -4.2600000
-4.2600000 4.2600000 -4.2600000
-4.2600000 -4.2600000 4.2600000
- 迭代能量和收敛数据：
| ITER | TMAG | AMAG | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|---|---|
| GV1 | 7.87e+01 | 7.90e+01 | -8.69373381e+04 | 0.00000000e+00 | 1.3022e-01 | 21.14 |
| GV2 | 6.31e+01 | 6.52e+01 | -8.69451059e+04 | -7.76778030e+00 | 2.1300e-02 | 19.92 |
| GV3 | 6.03e+01 | 6.21e+01 | -8.69453892e+04 | -2.83233540e-01 | 9.3201e-03 | 19.93 |
| GV4 | 5.86e+01 | 6.02e+01 | -8.69455191e+04 | -1.29980037e-01 | 4.6975e-03 | 19.89 |
| GV5 | 5.86e+01 | 6.01e+01 | -8.69455107e+04 | 8.40489406e-03 | 2.5556e-03 | 20.03 |
| GV6 | 5.89e+01 | 6.04e+01 | -8.69455270e+04 | -1.62807002e-02 | 1.9203e-03 | 19.87 |
| GV7 | 5.86e+01 | 6.02e+01 | -8.69455299e+04 | -2.91972100e-03 | 4.4931e-04 | 19.98 |
| GV8 | 5.86e+01 | 6.01e+01 | -8.69455294e+04 | 5.69654441e-04 | 6.4506e-04 | 19.90 |
| GV9 | 5.86e+01 | 6.01e+01 | -8.69455306e+04 | -1.28848033e-03 | 1.6984e-04 | 19.88 |
| GV10 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -1.75846249e-05 | 1.0707e-04 | 19.87 |
| GV11 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -9.42506664e-06 | 4.1368e-05 | 19.89 |
| GV12 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -8.99698975e-07 | 2.7800e-05 | 20.01 |
| GV13 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -1.77863386e-06 | 1.9171e-05 | 19.90 |
| GV14 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -2.77456784e-07 | 1.9866e-06 | 19.91 |
| GV15 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -1.20154552e-08 | 1.6768e-06 | 19.88 |
| GV16 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -5.93966892e-09 | 6.1935e-07 | 19.89 |
| GV17 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | 1.59628602e-09 | 6.7607e-07 | 19.92 |
| GV18 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -2.45011343e-09 | 5.8090e-07 | 19.88 |
| GV19 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | -3.34106377e-10 | 2.2519e-07 | 19.86 |
| GV20 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | 5.93966892e-10 | 1.5567e-07 | 19.92 |
| GV21 | 5.86e+01 | 6.01e+01 | -8.69455307e+04 | 1.17555947e-09 | 5.6063e-08 | 19.87 |
总耗时（秒）：430
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -23.5026397756 | -0.0000000000 | -0.0000000000 |
| -0.0000000000 | -23.5026397756 | 0.0000000000 |
| 0.0000000000 | -0.0000000000 | -23.5026397756 |
总压强：-23.502640 kbar
总能量：-86945.5306751458 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -6390.376346376800 | -86945.530675145797 |
| E_KS(sigma->0) | -6390.375995478800 | -86945.525900933600 |
| E_Harris | -6390.376353996400 | -86945.530778816406 |
| E_band | -405.428404967300 | -5516.136438607400 |
| E_one_elec | -2529.650590891500 | -34417.661985191902 |
| E_Hartree | 1503.957508627400 | 20462.391667216802 |
| E_xc | -677.651350931800 | -9219.919630069500 |
| E_Ewald | -4687.031211384900 | -63770.331178676897 |
| E_entropy(-TS) | -0.000701796000 | -0.009548424300 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -3289.112643612400 | -44750.673316972403 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 1.402512107600 | 19.082156177100 |
| E_gap(k) | 0.000779474700 | 0.010605297500 |
008_32H2O
- 关键参数
FFT格子120*120*120；symmetry 1；非自旋极化（nspin=1）；k点数 1；
- 晶格：
LATTICE_CONSTANT
1.889716
LATTICE_VECTORS
9.8773532935 0.000000 0.000000
0.000000 9.8773532935 0.000000
0.000000 0.000000 9.8773532935
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -1.49024273e+04 | 0.00000000e+00 | 2.0366e-01 | 2.77 |
| GV2 | -1.49427896e+04 | -4.03622957e+01 | 1.1203e-01 | 2.64 |
| GV3 | -1.49504154e+04 | -7.62579806e+00 | 3.2995e-02 | 2.63 |
| GV4 | -1.49504349e+04 | -1.95487626e-02 | 6.3192e-03 | 2.61 |
| GV5 | -1.49504503e+04 | -1.53431280e-02 | 3.3800e-03 | 2.67 |
| GV6 | -1.49504516e+04 | -1.36616643e-03 | 8.0642e-04 | 2.61 |
| GV7 | -1.49504513e+04 | 3.66903830e-04 | 4.0879e-04 | 2.61 |
| GV8 | -1.49504509e+04 | 4.04227896e-04 | 2.4010e-04 | 2.63 |
| GV9 | -1.49504509e+04 | 7.81492758e-06 | 7.4568e-05 | 2.62 |
| GV10 | -1.49504508e+04 | 1.40686286e-05 | 4.7257e-05 | 2.62 |
| GV11 | -1.49504508e+04 | 7.06365845e-07 | 1.8037e-05 | 2.63 |
| GV12 | -1.49504508e+04 | 1.40281368e-07 | 8.2620e-06 | 2.61 |
| GV13 | -1.49504508e+04 | 1.25760115e-07 | 4.6999e-06 | 2.62 |
| GV14 | -1.49504508e+04 | -1.91801809e-08 | 1.0314e-06 | 2.62 |
| GV15 | -1.49504508e+04 | -1.20649525e-10 | 4.2550e-07 | 2.62 |
| GV16 | -1.49504508e+04 | 2.13456852e-10 | 2.1903e-07 | 2.61 |
| GV17 | -1.49504508e+04 | 4.02165083e-11 | 7.4253e-08 | 2.68 |
总耗时（秒）：48
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 2.6805610891 | 4.1494869423 | 1.1057933769 |
| 4.1494869423 | 11.4247380189 | 9.0261354941 |
| 1.1057933769 | 9.0261354941 | 8.9434821365 |
总压强：7.682927 kbar
总能量：-14950.450843406774 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1098.837475549300 | -14950.450843406799 |
| E_KS(sigma->0) | -1098.837475549300 | -14950.450843406799 |
| E_Harris | -1098.837472917400 | -14950.450807596901 |
| E_band | -181.300904079900 | -2466.725348038500 |
| E_one_elec | -925.658785257700 | -12594.233883262699 |
| E_Hartree | 548.314884239500 | 7460.206723868200 |
| E_xc | -271.568949591800 | -3694.885114322600 |
| E_Ewald | -449.924624939500 | -6121.538569689700 |
| E_entropy(-TS) | 0.000000000000 | 0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1668.030049294700 | -22694.713105628300 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | -0.170795306700 | -2.323789363200 |
| E_gap(k) | 0.000000000000 | 0.000000000000 |
009_Li27Ni9O54Mn9Co9
- 关键参数
FFT格子96*96*160；symmetry 1；自旋极化（nspin=2）；k点数 2；
- 晶格：
LATTICE_CONSTANT
1.889716
LATTICE_VECTORS
8.52869 0.00000 0.00000
-4.26435 7.38607 0.00000
0.00000 0.00000 14.14561
- 迭代能量和收敛数据：
| ITER | TMAG | AMAG | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|---|---|
| GV1 | 4.50e+01 | 4.59e+01 | -1.24009960e+05 | 0.00000000e+00 | 1.2356e-01 | 17.86 |
| GV2 | 2.10e+01 | 2.70e+01 | -1.23994707e+05 | 1.52528688e+01 | 7.5281e-02 | 16.67 |
| GV3 | 3.52e+01 | 3.58e+01 | -1.24050915e+05 | -5.62083228e+01 | 6.2620e-02 | 16.54 |
| GV4 | 4.43e+01 | 4.51e+01 | -1.24070265e+05 | -1.93493689e+01 | 3.9435e-02 | 16.59 |
| GV5 | 4.50e+01 | 4.62e+01 | -1.24068470e+05 | 1.79498955e+00 | 2.9520e-02 | 16.63 |
| GV6 | 4.50e+01 | 4.72e+01 | -1.24069863e+05 | -1.39305781e+00 | 1.1781e-02 | 16.54 |
| GV7 | 4.50e+01 | 4.74e+01 | -1.24070327e+05 | -4.63813766e-01 | 8.4803e-03 | 16.53 |
| GV8 | 4.50e+01 | 4.75e+01 | -1.24070648e+05 | -3.21158860e-01 | 4.1114e-03 | 16.55 |
| GV9 | 4.50e+01 | 4.75e+01 | -1.24070649e+05 | -8.21845928e-04 | 1.6552e-03 | 16.59 |
| GV10 | 4.50e+01 | 4.74e+01 | -1.24070650e+05 | -1.30308454e-03 | 6.6095e-04 | 16.51 |
| GV11 | 4.50e+01 | 4.74e+01 | -1.24070653e+05 | -2.52993825e-03 | 4.9155e-04 | 16.59 |
| GV12 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -1.52816233e-03 | 1.9817e-04 | 16.49 |
| GV13 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -1.16597681e-05 | 9.9014e-05 | 16.54 |
| GV14 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -6.22009554e-06 | 6.3299e-05 | 16.50 |
| GV15 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -1.40294980e-05 | 3.5596e-05 | 16.57 |
| GV16 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -4.12960431e-06 | 8.4672e-06 | 16.53 |
| GV17 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -3.42322919e-07 | 5.0408e-06 | 16.57 |
| GV18 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -3.25939332e-08 | 3.0260e-06 | 16.53 |
| GV19 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -1.44284457e-08 | 1.8547e-06 | 16.49 |
| GV20 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -4.10827100e-09 | 7.2292e-07 | 16.53 |
| GV21 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -1.31167689e-09 | 3.8616e-07 | 16.48 |
| GV22 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -9.15698958e-10 | 2.0407e-07 | 16.51 |
| GV23 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | -2.47486205e-10 | 1.0210e-07 | 16.50 |
| GV24 | 4.50e+01 | 4.74e+01 | -1.24070654e+05 | 7.42458615e-11 | 4.2988e-08 | 16.59 |
总耗时（秒）：419
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 120.9082601668 | 0.0008035608 | -0.0000138739 |
| 0.0008035608 | 120.9056197857 | 0.0004921398 |
| -0.0000138739 | 0.0004921398 | 106.5252393917 |
总压强：116.113040 kbar
总能量：-124070.65411078639 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -9119.021612179400 | -124070.654110786403 |
| E_KS(sigma->0) | -9119.021612179400 | -124070.654110786403 |
| E_Harris | -9119.021618822700 | -124070.654201172802 |
| E_band | -791.164167441500 | -10764.340730630600 |
| E_one_elec | -5563.403628959500 | -75693.989627727598 |
| E_Hartree | 3161.197045029100 | 43010.292313158403 |
| E_xc | -1191.142776505100 | -16206.328892010401 |
| E_Ewald | -5525.672251743800 | -75180.627904206704 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -7443.110050797900 | -101268.707531921405 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.883002230400 | 12.013861679800 |
| E_gap(k) | 0.036066783900 | 0.490713769000 |
010_216Si
- 关键参数
FFT格子160*160*160；symmetry 1；非自旋极化（nspin=1）；k点数 1；
- 晶格：
LATTICE_CONSTANT
1.88972
LATTICE_VECTORS
16.4061900 0.0000000 0.0000000
0.0000000 16.4061900 0.0000000
0.0000000 0.0000000 16.4061900
- 迭代能量和收敛数据：
| ITER | ETOT/eV | EDIFF/eV | DRHO | TIME/s |
|---|---|---|---|---|
| GV1 | -2.31228705e+04 | 0.00000000e+00 | 1.4769e-01 | 10.10 |
| GV2 | -2.31234440e+04 | -5.73533089e-01 | 4.6584e-02 | 9.57 |
| GV3 | -2.31236980e+04 | -2.53962802e-01 | 3.3378e-03 | 9.61 |
| GV4 | -2.31236999e+04 | -1.89738812e-03 | 3.1130e-04 | 9.54 |
| GV5 | -2.31236999e+04 | -1.65359980e-05 | 3.9854e-05 | 9.56 |
| GV6 | -2.31236999e+04 | -4.61264789e-07 | 2.4464e-06 | 9.42 |
| GV7 | -2.31236999e+04 | 2.10084852e-08 | 6.6736e-08 | 9.66 |
总耗时（秒）：78
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 7.5422898792 | 0.0000000000 | -0.0000000000 |
| 0.0000000000 | 7.5422898792 | 0.0000000000 |
| -0.0000000000 | 0.0000000000 | 7.5422898792 |
总压强：7.542290 kbar
总能量：-23123.699901998065 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1699.559985970400 | -23123.699901998101 |
| E_KS(sigma->0) | -1699.559985970400 | -23123.699901998101 |
| E_Harris | -1699.559977812000 | -23123.699790996299 |
| E_band | 67.704425543300 | 921.165967205100 |
| E_one_elec | 498.301433509800 | 6779.738817301600 |
| E_Hartree | 121.574893577100 | 1654.111286391600 |
| E_xc | -517.993474964400 | -7047.662786335600 |
| E_Ewald | -1801.442838092900 | -24509.887219355602 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -564.227041251000 | -7676.702726694900 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.466149419000 | 6.342288218200 |
| E_gap(k) | 0.059954296700 | 0.815720055300 |