ABACUS 平面波基组 10 个典型算例(V2026.1.27)
作者：陈诺，邮箱：cn037@stu.pku.edu.cn
审核：陈默涵，邮箱：mohanchen@pku.edu.cn
最后更新时间：2026/01/27
ABACUS 平面波基组 10 个典型算例 https://mcresearch.github.io/abacus-user-guide/test-10cases.html
的修改版。
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，其平面波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。
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/ ，pw2-cg 和 pw2-ds 子目录下有十个算例，分别对应本算例集 ks_solver=cg 和 ks_solver=dav_subspace，并且配备了相应的赝势文件，无需额外下载。
参数设置
手动设置 fft 格子为 ≥ 自动生成大小的 2 的幂次；对 010_216Si 算例，降低了 nbands 和 ecutwfc。
分别测试 ks_solver = cg/dav_subspace。
使用 pseudo-dojo v0.5 赝势（NC SR ONCVPSP v0.5，PBE，standard accuracy，upf）。
算例概览
十个算例的基本情况如下。对于每个算例，我们基于 ABACUS Release v3.9.0.23 版本（Release v3.9.0.23 · 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 | SCF 步数 |
|---|---|---|---|---|---|---|---|---|---|---|
| 1 | GaAs （Zinc-Blend） | 半导体材料 | 8 | 60 | 646464 | 0.7 | 777 | 20 | 72/68 | 8 |
| 2 | C2H6O | 分子 | 9 | 90 | 256256256 | 0.7 | 111 | 1 | 20/20 | 17 |
| 3 | MoS2 （2 * 2） | 二维材料 | 12 | 60 | 2566464 | 0.7 | 177 | 25 | 104/62 | 16 |
| 4 | Pt (111) 表面 | 金属表面 | 12 | 50 | 2566464 | 0.3 | 177 | 8 | 216/129 | 19 |
| 5 | Ba3Ti3O9 | 钙钛矿 | 15 | 90 | 128128128 | 0.3 | 776 | 148 | 120/72 | 14 |
| 6 | Na16 | 金属 | 16 | 60 | 646464 | 0.3 | 777 | 172 | 144/86 | 15 |
| 7 | Fe (bcc) 333 | 铁磁 | 27 | 60 | 128128128 | 0.3 | 666 | 16 | 432/286 | 20 |
| 8 | 32 H2O | 液态水 | 96 | 90 | 128128128 | 0.7 | Gamma | 1 | 256/128 | 14 |
| 9 | Li27Ni9O54Mn9Co9 | 电池阳极 | 108 | 80 | 128128256 | 0.3 | Gamma | 1 | 855/490 | 18 |
| 10 | 金刚石Si | 大半导体 | 216 | 20 | 256256256 | 0.7 | Gamma | 1 | 864/440 | 8 |
参考结果（cg 法）
001_4GaAs
- 关键参数
FFT格子64*64*64；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 |
|---|---|---|---|---|
| CG1 | -1.98613486e+04 | 0.00000000e+00 | 2.0743e-01 | 4.77 |
| CG2 | -1.98617022e+04 | -3.53645172e-01 | 1.6525e-02 | 2.58 |
| CG3 | -1.98617484e+04 | -4.61760303e-02 | 1.4546e-03 | 2.97 |
| CG4 | -1.98617534e+04 | -5.00332281e-03 | 1.7361e-04 | 3.19 |
| CG5 | -1.98617541e+04 | -7.27974073e-04 | 1.3842e-05 | 3.15 |
| CG6 | -1.98617542e+04 | -6.93963755e-05 | 7.1013e-07 | 3.29 |
| CG8 | -1.98617542e+04 | -6.14443282e-07 | 5.0418e-08 | 3.45 |
总耗时（秒）：29
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -797.0038293196 | -0.0000000000 | 0.0000000000 |
| 0.0000000000 | -797.0038293196 | 0.0000000000 |
| 0.0000000000 | -0.0000000000 | -797.0038293196 |
总压强：-797.003829 kbar
总能量：-19861.754201239648 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1459.811484955800 | -19861.754201239601 |
| E_KS(sigma->0) | -1459.811484931500 | -19861.754200909800 |
| E_Harris | -1459.816878291700 | -19861.827581339101 |
| E_band | -92.823415250500 | -1262.927355227500 |
| E_one_elec | -788.284083664700 | -10725.155180549300 |
| E_Hartree | 465.699018127400 | 6336.160199537600 |
| E_xc | -357.123240216500 | -4858.910955166800 |
| E_Ewald | -780.103179153400 | -10613.848264401400 |
| E_entropy(-TS) | -0.000000048500 | -0.000000659700 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1174.843525052700 | -15984.566199122701 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.599900454300 | 8.162064411200 |
| E_gap(k) | 0.009336958400 | 0.127035836100 |
002_C2H6O
- 关键参数
FFT格子256*256*256；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 |
|---|---|---|---|---|
| CG1 | -6.67476019e+02 | 0.00000000e+00 | 1.1217e+01 | 27.38 |
| CG2 | -6.98097581e+02 | -3.06215625e+01 | 7.7984e-01 | 22.52 |
| CG3 | -7.01059694e+02 | -2.96211310e+00 | 1.6793e-01 | 16.85 |
| CG4 | -7.01178451e+02 | -1.18756724e-01 | 2.3160e-02 | 19.65 |
| CG5 | -7.01203982e+02 | -2.55310224e-02 | 7.4784e-03 | 25.55 |
| CG6 | -7.01210140e+02 | -6.15796738e-03 | 2.5523e-03 | 28.06 |
| CG7 | -7.01216803e+02 | -6.66325935e-03 | 1.3481e-03 | 23.46 |
| CG8 | -7.01218199e+02 | -1.39605371e-03 | 5.8113e-04 | 26.03 |
| CG9 | -7.01219405e+02 | -1.20572349e-03 | 3.0163e-04 | 21.27 |
| CG10 | -7.01219782e+02 | -3.77081481e-04 | 1.4736e-04 | 26.44 |
| CG11 | -7.01219755e+02 | 2.69514470e-05 | 6.2277e-05 | 27.34 |
| CG12 | -7.01220007e+02 | -2.51794646e-04 | 3.0303e-05 | 29.84 |
| CG13 | -7.01220279e+02 | -2.71820913e-04 | 1.2032e-05 | 29.82 |
| CG14 | -7.01220408e+02 | -1.28725786e-04 | 4.7119e-06 | 31.38 |
| CG15 | -7.01220519e+02 | -1.11306561e-04 | 1.3968e-06 | 35.72 |
| CG16 | -7.01220558e+02 | -3.92011990e-05 | 3.0632e-07 | 44.02 |
| CG17 | -7.01220582e+02 | -2.42264381e-05 | 5.8221e-08 | 41.78 |
总耗时（秒）：492
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 172.9420528045 | -18.8457353439 | -14.6713381746 |
| -18.8457353439 | 107.5420018178 | -7.4196224875 |
| -14.6713381746 | -7.4196224875 | 77.7579621343 |
总压强：119.414006 kbar
总能量：-701.2205822690958 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -51.538743713800 | -701.220582269100 |
| E_KS(sigma->0) | -51.538743713800 | -701.220582269100 |
| E_Harris | -51.537324446100 | -701.201272141500 |
| E_band | -26.157975805500 | -355.897519100900 |
| E_one_elec | -347.913668147300 | -4733.608298883800 |
| E_Hartree | 176.962077471200 | 2407.692583525700 |
| E_xc | -27.520357250600 | -374.433669603300 |
| E_Ewald | 146.933204212800 | 1999.128802692200 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -409.368709904500 | -5569.747037610000 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | -0.112129768400 | -1.525603765100 |
| E_gap(k) | 0.175439440600 | 2.386976045500 |
003_4MoS2
- 关键参数
FFT格子256*64*64；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 |
|---|---|---|---|---|
| CG1 | -1.00433029e+04 | 0.00000000e+00 | 1.8141e+00 | 49.60 |
| CG2 | -1.00416084e+04 | 1.69453201e+00 | 6.6232e+00 | 67.69 |
| CG3 | -1.00549477e+04 | -1.33392749e+01 | 1.0305e-01 | 55.18 |
| CG4 | -1.00551783e+04 | -2.30617449e-01 | 1.1387e-02 | 56.93 |
| CG5 | -1.00552260e+04 | -4.76757284e-02 | 1.5213e-03 | 56.90 |
| CG6 | -1.00552248e+04 | 1.15616460e-03 | 9.6561e-04 | 48.43 |
| CG7 | -1.00552255e+04 | -6.87749973e-04 | 3.8226e-04 | 47.97 |
| CG8 | -1.00552260e+04 | -4.65455381e-04 | 1.6350e-04 | 42.06 |
| CG9 | -1.00552265e+04 | -5.32401108e-04 | 8.3232e-05 | 45.54 |
| CG10 | -1.00552269e+04 | -3.55296432e-04 | 3.5876e-05 | 43.44 |
| CG11 | -1.00552275e+04 | -6.82226179e-04 | 1.9536e-05 | 43.80 |
| CG12 | -1.00552277e+04 | -1.87163246e-04 | 5.6428e-06 | 50.39 |
| CG13 | -1.00552279e+04 | -1.23111060e-04 | 1.0935e-06 | 45.40 |
| CG14 | -1.00552279e+04 | -2.22530377e-05 | 5.4490e-07 | 60.53 |
| CG15 | -1.00552279e+04 | -5.95830927e-06 | 1.3629e-07 | 43.55 |
| CG16 | -1.00552279e+04 | -7.20795528e-06 | 5.3586e-08 | 61.19 |
总耗时（秒）：830
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -7.7203961116 | 0.0000000013 | 0.0000000008 |
| 0.0000000013 | -7.7160507404 | 0.0001368530 |
| 0.0000000008 | 0.0001368530 | -7.7140460780 |
总压强：-7.716831 kbar
总能量：-10055.227890015414 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -739.045353646300 | -10055.227890015400 |
| E_KS(sigma->0) | -739.045353646300 | -10055.227890015400 |
| E_Harris | -739.045333154200 | -10055.227611205401 |
| E_band | -131.527509168900 | -1789.523568444500 |
| E_one_elec | -4445.561998724600 | -60484.973994923297 |
| E_Hartree | 2224.118379381800 | 30260.682986118602 |
| E_xc | -132.765847147700 | -1806.372021006400 |
| E_Ewald | 1615.164112844200 | 21975.435139795602 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -4777.936656264900 | -65007.163208269601 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | -0.029091917400 | -0.395815842300 |
| E_gap(k) | 0.125528521400 | 1.707903152600 |
004_12Pt111
- 关键参数
FFT格子256*64*64；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 |
|---|---|---|---|---|
| CG1 | -4.26229541e+04 | 0.00000000e+00 | 1.2656e+00 | 91.68 |
| CG2 | -4.26223943e+04 | 5.59749680e-01 | 7.0518e-01 | 27.97 |
| CG3 | -4.26234229e+04 | -1.02858757e+00 | 1.1098e+00 | 28.82 |
| CG4 | -4.26241751e+04 | -7.52197770e-01 | 3.6987e-02 | 26.81 |
| CG5 | -4.26243750e+04 | -1.99846198e-01 | 5.4211e-02 | 40.86 |
| CG6 | -4.26243617e+04 | 1.32569511e-02 | 1.4790e-02 | 27.03 |
| CG7 | -4.26243771e+04 | -1.54289067e-02 | 3.6721e-03 | 28.53 |
| CG8 | -4.26243774e+04 | -2.87666883e-04 | 1.8255e-03 | 30.25 |
| CG9 | -4.26243791e+04 | -1.67578905e-03 | 3.1279e-04 | 30.14 |
| CG10 | -4.26243797e+04 | -5.47525672e-04 | 3.6042e-05 | 33.81 |
| CG11 | -4.26243797e+04 | -6.83934376e-05 | 2.5894e-05 | 38.34 |
| CG12 | -4.26243798e+04 | -2.35785738e-05 | 2.8487e-05 | 29.65 |
| CG13 | -4.26243798e+04 | 1.88539322e-06 | 4.6474e-06 | 28.64 |
| CG14 | -4.26243798e+04 | -1.03672714e-05 | 2.0055e-06 | 33.39 |
| CG15 | -4.26243798e+04 | -2.86522204e-06 | 7.4196e-07 | 29.22 |
| CG16 | -4.26243798e+04 | -3.41102193e-06 | 4.8989e-07 | 35.15 |
| CG17 | -4.26243798e+04 | -4.25368771e-06 | 3.3992e-07 | 31.83 |
| CG18 | -4.26243798e+04 | -2.51363076e-06 | 2.4700e-07 | 31.94 |
| CG19 | -4.26243798e+04 | -1.45855500e-05 | 8.1312e-08 | 31.50 |
总耗时（秒）：661
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -173.9871840074 | 0.0000000000 | 0.0000000000 |
| 0.0000000000 | -222.7943485171 | -0.0000000000 |
| -0.0000000000 | 0.0000000000 | -222.7943477172 |
总压强：-206.525293 kbar
总能量：-42624.37978810712 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -3132.833007766800 | -42624.379788107100 |
| E_KS(sigma->0) | -3132.832612521600 | -42624.374410520002 |
| E_Harris | -3132.792986915400 | -42623.835276488899 |
| E_band | -411.672683078200 | -5601.094200811200 |
| E_one_elec | -18197.468288574000 | -247589.257898915210 |
| E_Hartree | 9097.025981418499 | 123771.388201334106 |
| E_xc | -569.853618930000 | -7753.256243368600 |
| E_Ewald | 6537.463708809100 | 88946.756908016905 |
| E_entropy(-TS) | -0.000790490400 | -0.010755174300 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -19282.739341672801 | -262355.128095519613 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.305141056500 | 4.151657061900 |
| E_gap(k) | 0.002251660600 | 0.030635413700 |
005_3BaTiO3
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|
| CG1 | -1.11925947e+04 | 0.00000000e+00 | 6.1527e+00 | 340.65 |
| CG2 | -1.12072628e+04 | -1.46681698e+01 | 1.4073e-01 | 462.48 |
| CG3 | -1.12079527e+04 | -6.89827719e-01 | 9.7844e-02 | 607.86 |
| CG4 | -1.12082866e+04 | -3.33948446e-01 | 1.3004e-01 | 527.47 |
| CG5 | -1.12081610e+04 | 1.25611323e-01 | 3.8147e-02 | 403.56 |
| CG6 | -1.12083092e+04 | -1.48180696e-01 | 7.2249e-03 | 506.24 |
| CG7 | -1.12083256e+04 | -1.64449285e-02 | 3.6387e-04 | 479.24 |
| CG8 | -1.12083304e+04 | -4.82283043e-03 | 1.4121e-05 | 751.88 |
| CG9 | -1.12083306e+04 | -1.16883482e-04 | 4.3986e-06 | 684.65 |
| CG10 | -1.12083305e+04 | 1.68888422e-05 | 1.6807e-05 | 633.66 |
| CG11 | -1.12083306e+04 | -2.47863250e-05 | 5.2846e-07 | 526.86 |
| CG12 | -1.12083306e+04 | -3.16701909e-06 | 1.2286e-06 | 645.59 |
| CG13 | -1.12083306e+04 | -7.39519716e-07 | 1.3897e-07 | 446.82 |
| CG14 | -1.12083306e+04 | -4.78567168e-07 | 1.9906e-09 | 507.80 |
总耗时（秒）：7618
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -24.6278122005 | 0.0010040886 | -0.0001104091 |
| 0.0010040886 | -24.6276250168 | 0.0000169750 |
| -0.0001104091 | 0.0000169750 | -22.7757650439 |
总压强：-24.010401 kbar
总能量：-11208.330572518651 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -823.796807228800 | -11208.330572518700 |
| E_KS(sigma->0) | -823.796807228800 | -11208.330572518700 |
| E_Harris | -823.796630264400 | -11208.328164795001 |
| E_band | -37.390522431800 | -508.724156269000 |
| E_one_elec | -237.013424562200 | -3224.733076538500 |
| E_Hartree | 186.991696998700 | 2544.152557871500 |
| E_xc | -167.481629664100 | -2278.704473757200 |
| E_Ewald | -606.293450001200 | -8249.045580094500 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -595.687259476100 | -8104.740954879300 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.852156595200 | 11.594185283200 |
| E_gap(k) | 0.193646898600 | 2.634701221500 |
006_16Na
- 关键参数
FFT格子64*64*64；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 |
|---|---|---|---|---|
| CG1 | -1.98772496e+04 | 0.00000000e+00 | 6.0962e-02 | 101.97 |
| CG2 | -1.98771841e+04 | 6.55419923e-02 | 2.5718e-02 | 30.61 |
| CG3 | -1.98772715e+04 | -8.74401961e-02 | 3.5119e-03 | 37.74 |
| CG4 | -1.98772756e+04 | -4.13278700e-03 | 3.5431e-03 | 33.46 |
| CG5 | -1.98772588e+04 | 1.68212389e-02 | 4.2864e-03 | 30.45 |
| CG6 | -1.98772675e+04 | -8.71435348e-03 | 2.7695e-04 | 41.01 |
| CG7 | -1.98772671e+04 | 4.52192801e-04 | 2.1091e-04 | 33.46 |
| CG8 | -1.98772669e+04 | 1.54582210e-04 | 1.0637e-04 | 30.48 |
| CG9 | -1.98772670e+04 | -8.66635839e-05 | 5.1995e-05 | 31.37 |
| CG10 | -1.98772671e+04 | -4.30870884e-05 | 5.3322e-05 | 30.68 |
| CG11 | -1.98772671e+04 | 6.02426589e-06 | 4.5634e-05 | 30.53 |
| CG12 | -1.98772671e+04 | -4.53203513e-05 | 3.4832e-05 | 30.71 |
| CG13 | -1.98772671e+04 | -3.14864355e-05 | 3.3492e-06 | 38.25 |
| CG14 | -1.98772671e+04 | -1.10801523e-05 | 7.7489e-07 | 43.16 |
| CG15 | -1.98772671e+04 | -1.98920131e-07 | 8.6093e-08 | 35.60 |
总耗时（秒）：591
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 37.0393965985 | 10.9885320792 | -1.6360718928 |
| 10.9885320792 | 43.2248779155 | -9.5440544475 |
| -1.6360718928 | -9.5440544475 | 39.8775663665 |
总压强：40.047280 kbar
总能量：-19877.267141515953 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1460.951664627300 | -19877.267141516000 |
| E_KS(sigma->0) | -1460.951611220400 | -19877.266414878799 |
| E_Harris | -1460.959644086500 | -19877.375707628300 |
| E_band | -222.931776424700 | -3033.142424638500 |
| E_one_elec | -942.953047453400 | -12829.534391830201 |
| E_Hartree | 503.998903712000 | 6857.256876236800 |
| E_xc | -221.888240559100 | -3018.944390798800 |
| E_Ewald | -800.109173513100 | -10886.043781849499 |
| E_entropy(-TS) | -0.000106813700 | -0.001453274300 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1364.870202930000 | -18570.011790263899 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.598827949400 | 8.147472233900 |
| E_gap(k) | 0.000101275800 | 0.001377927700 |
007_27Fe
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|---|---|
| CG1 | 7.88e+01 | 8.00e+01 | -9.20219993e+04 | 0.00000000e+00 | 4.4835e+00 | 1018.59 |
| CG2 | 6.53e+01 | 7.04e+01 | -9.20285887e+04 | -6.58942642e+00 | 2.7571e-01 | 413.09 |
| CG3 | 6.29e+01 | 6.74e+01 | -9.20296774e+04 | -1.08873422e+00 | 3.5721e-02 | 530.72 |
| CG4 | 6.15e+01 | 6.56e+01 | -9.20298353e+04 | -1.57899455e-01 | 1.5668e-02 | 514.20 |
| CG5 | 6.09e+01 | 6.49e+01 | -9.20298322e+04 | 3.13027543e-03 | 8.2404e-02 | 457.81 |
| CG6 | 6.02e+01 | 6.40e+01 | -9.20298977e+04 | -6.55174738e-02 | 5.7171e-03 | 426.62 |
| CG7 | 6.00e+01 | 6.38e+01 | -9.20299038e+04 | -6.11252040e-03 | 3.4981e-03 | 414.43 |
| CG8 | 5.98e+01 | 6.36e+01 | -9.20299083e+04 | -4.46546485e-03 | 5.1216e-04 | 423.84 |
| CG9 | 5.98e+01 | 6.36e+01 | -9.20299093e+04 | -1.01083811e-03 | 4.4769e-04 | 479.53 |
| CG10 | 5.98e+01 | 6.36e+01 | -9.20299095e+04 | -1.57558875e-04 | 1.4985e-04 | 412.63 |
| CG11 | 5.98e+01 | 6.36e+01 | -9.20299093e+04 | 1.36572020e-04 | 5.8759e-05 | 415.47 |
| CG12 | 5.99e+01 | 6.37e+01 | -9.20299095e+04 | -1.49463416e-04 | 3.9410e-05 | 480.26 |
| CG13 | 5.98e+01 | 6.37e+01 | -9.20299095e+04 | -4.96860730e-05 | 4.4376e-06 | 412.43 |
| CG14 | 5.98e+01 | 6.37e+01 | -9.20299096e+04 | -7.40013451e-06 | 9.2661e-07 | 468.36 |
| CG15 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -1.12531977e-06 | 1.8044e-06 | 485.77 |
| CG16 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -2.69309538e-06 | 9.4562e-07 | 452.88 |
| CG17 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -5.20166505e-07 | 3.9914e-07 | 412.49 |
| CG18 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -2.50010564e-07 | 3.8149e-07 | 412.90 |
| CG19 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -2.27650186e-07 | 1.0611e-07 | 412.36 |
| CG20 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | 6.18022551e-07 | 6.9348e-08 | 420.39 |
总耗时（秒）：9543
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -1968.1070899318 | -0.0000000000 | -0.0000000000 |
| -0.0000000000 | -1968.1070899318 | 0.0000000000 |
| 0.0000000000 | 0.0000000000 | -1968.1070899318 |
总压强：-1968.107090 kbar
总能量：-92029.90955528774 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -6764.071167483500 | -92029.909555287697 |
| E_KS(sigma->0) | -6764.070772864600 | -92029.904186222499 |
| E_Harris | -6764.072501293700 | -92029.927702706496 |
| E_band | -431.803072006600 | -5874.982193193800 |
| E_one_elec | -2767.605526554400 | -37655.204977430200 |
| E_Hartree | 1648.852860141000 | 22433.794061515298 |
| E_xc | -958.286500447500 | -13038.156722565500 |
| E_Ewald | -4687.031211384900 | -63770.331178676897 |
| E_entropy(-TS) | -0.000789237700 | -0.010738130400 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -5487.100562111900 | -74655.833143725104 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 1.349741213200 | 18.364171324800 |
| E_gap(k) | 0.000263254500 | 0.003581761200 |
008_32H2O
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|
| CG1 | -1.53893573e+04 | 0.00000000e+00 | 1.1008e+01 | 29.24 |
| CG2 | -1.54286090e+04 | -3.92517113e+01 | 3.9154e+00 | 35.36 |
| CG3 | -1.54391845e+04 | -1.05754207e+01 | 1.1108e-01 | 32.94 |
| CG4 | -1.54397606e+04 | -5.76096141e-01 | 2.2536e-02 | 35.07 |
| CG5 | -1.54397857e+04 | -2.51386083e-02 | 5.0517e-03 | 28.44 |
| CG6 | -1.54397983e+04 | -1.25828003e-02 | 5.6789e-04 | 30.06 |
| CG7 | -1.54397997e+04 | -1.40720421e-03 | 3.3004e-04 | 35.89 |
| CG8 | -1.54397992e+04 | 4.69311233e-04 | 1.2164e-04 | 23.71 |
| CG9 | -1.54397995e+04 | -2.72837856e-04 | 1.7457e-05 | 32.44 |
| CG10 | -1.54397995e+04 | 4.36800777e-06 | 5.8894e-06 | 30.82 |
| CG11 | -1.54397995e+04 | 3.99529355e-07 | 1.2914e-06 | 26.63 |
| CG12 | -1.54397995e+04 | -2.67519285e-06 | 4.0011e-07 | 33.83 |
| CG13 | -1.54397995e+04 | 3.88788454e-07 | 1.3229e-07 | 24.79 |
| CG14 | -1.54397995e+04 | 1.59009887e-08 | 3.2329e-08 | 30.94 |
总耗时（秒）：436
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -3.7101401433 | 3.6338677851 | 0.9699555691 |
| 3.6338677851 | 4.8485617193 | 8.9852232958 |
| 0.9699555691 | 8.9852232958 | 2.4813770588 |
总压强：1.206600 kbar
总能量：-15439.799490954012 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1134.803924866900 | -15439.799490953999 |
| E_KS(sigma->0) | -1134.803924866900 | -15439.799490953999 |
| E_Harris | -1134.801819654600 | -15439.770848071201 |
| E_band | -183.289365350400 | -2493.779751568600 |
| E_one_elec | -917.898647600800 | -12488.651793864199 |
| E_Hartree | 546.382771994300 | 7433.918988156900 |
| E_xc | -313.363424321000 | -4263.528115557000 |
| E_Ewald | -449.924624939500 | -6121.538569689700 |
| E_entropy(-TS) | 0.000000000000 | 0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1522.533771905400 | -20715.134695345900 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | -0.185702696900 | -2.526614811700 |
| E_gap(k) | inf | inf |
009_Li27Ni9O54Mn9Co9
- 关键参数
FFT格子128*128*256；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 |
|---|---|---|---|---|---|---|
| CG1 | 4.50e+01 | 4.59e+01 | -1.34813444e+05 | 0.00000000e+00 | 2.6369e+01 | 306.18 |
| CG2 | 2.10e+01 | 2.81e+01 | -1.34786212e+05 | 2.72321188e+01 | 6.1023e+01 | 383.43 |
| CG3 | 4.50e+01 | 4.59e+01 | -1.34887039e+05 | -1.00827597e+02 | 9.9047e+00 | 319.45 |
| CG4 | 4.50e+01 | 4.62e+01 | -1.34882028e+05 | 5.01089029e+00 | 4.1565e+00 | 316.53 |
| CG5 | 4.50e+01 | 4.70e+01 | -1.34884972e+05 | -2.94312577e+00 | 4.8560e-01 | 318.56 |
| CG6 | 4.50e+01 | 4.75e+01 | -1.34885615e+05 | -6.43127320e-01 | 5.7111e-02 | 332.32 |
| CG7 | 4.50e+01 | 4.79e+01 | -1.34885660e+05 | -4.52732294e-02 | 1.1000e-01 | 378.95 |
| CG8 | 4.50e+01 | 4.79e+01 | -1.34885616e+05 | 4.38760730e-02 | 4.4550e-02 | 314.05 |
| CG9 | 4.50e+01 | 4.78e+01 | -1.34885703e+05 | -8.66622238e-02 | 5.1111e-03 | 322.96 |
| CG10 | 4.50e+01 | 4.77e+01 | -1.34885706e+05 | -3.30514233e-03 | 8.6555e-04 | 336.29 |
| CG11 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -1.78336609e-03 | 2.0179e-04 | 334.78 |
| CG12 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -1.13686674e-04 | 6.4033e-05 | 321.19 |
| CG13 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -1.51828307e-04 | 8.7444e-06 | 350.03 |
| CG14 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -2.15721350e-05 | 5.1333e-06 | 447.95 |
| CG15 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -9.75209491e-06 | 1.5886e-06 | 315.83 |
| CG16 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -5.24539587e-06 | 5.2644e-07 | 361.00 |
| CG17 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -1.14368325e-06 | 2.5782e-07 | 386.47 |
| CG18 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | 9.58266585e-08 | 9.7582e-08 | 323.78 |
总耗时（秒）：6234
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 48.5896942814 | 0.0009657000 | 0.0003065891 |
| 0.0009657000 | 48.5864371004 | 0.0001898075 |
| 0.0003065891 | 0.0001898075 | 40.6635572649 |
总压强：45.946563 kbar
总能量：-134885.70816260308 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -9913.913138642600 | -134885.708162603114 |
| E_KS(sigma->0) | -9913.913138642600 | -134885.708162603114 |
| E_Harris | -9913.902869368500 | -134885.568441961514 |
| E_band | -817.931840810200 | -11128.533610648001 |
| E_one_elec | -6121.793164985800 | -83291.269021260698 |
| E_Hartree | 3500.059892267200 | 47620.757876099997 |
| E_xc | -1766.507614180200 | -24034.569113235699 |
| E_Ewald | -5525.672251743800 | -75180.627904206704 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -9643.456080373300 | -131205.951105822489 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.838980311700 | 11.414912749300 |
| E_gap(k) | 0.041170176200 | 0.560148983400 |
010_216Si
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|
| CG1 | -2.48627268e+04 | 0.00000000e+00 | 5.8838e+00 | 406.91 |
| CG2 | -2.48630757e+04 | -3.48962527e-01 | 6.1398e-01 | 169.20 |
| CG3 | -2.48640893e+04 | -1.01360973e+00 | 8.7960e-03 | 197.05 |
| CG4 | -2.48642097e+04 | -1.20358103e-01 | 2.2218e-03 | 298.44 |
| CG5 | -2.48642129e+04 | -3.18254333e-03 | 1.1183e-05 | 190.72 |
| CG6 | -2.48642133e+04 | -4.43328365e-04 | 1.8151e-06 | 362.39 |
| CG7 | -2.48642133e+04 | -4.68981409e-06 | 1.5259e-07 | 230.13 |
| CG8 | -2.48642133e+04 | -2.95090176e-07 | 5.1102e-09 | 212.37 |
总耗时（秒）：2108
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -2.2593324206 | -0.0000000000 | 0.0000000000 |
| -0.0000000000 | -2.2593324206 | 0.0000000000 |
| -0.0000000000 | -0.0000000000 | -2.2593324206 |
总压强：-2.259332 kbar
总能量：-24864.21333018168 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1827.485317561900 | -24864.213330181701 |
| E_KS(sigma->0) | -1827.485317561900 | -24864.213330181701 |
| E_Harris | -1827.484755547100 | -24864.205683577300 |
| E_band | 64.679351338000 | 880.007721141200 |
| E_one_elec | 518.713085501200 | 7057.453589977500 |
| E_Hartree | 120.788079953000 | 1643.406137840400 |
| E_xc | -665.543644923300 | -9055.185838646201 |
| E_Ewald | -1801.442838092800 | -24509.887219353401 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -386.996764318800 | -5265.361102298200 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.476926689000 | 6.488920498400 |
| E_gap(k) | 0.055158174600 | 0.750465465300 |
参考结果（dav_subspace）
001_4GaAs
- 关键参数
FFT格子64*64*64；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 |
|---|---|---|---|---|
| DS1 | -1.98612787e+04 | 0.00000000e+00 | 2.1814e-01 | 5.51 |
| DS2 | -1.98617087e+04 | -4.29957331e-01 | 1.7591e-02 | 2.55 |
| DS3 | -1.98617500e+04 | -4.13522834e-02 | 1.9196e-03 | 2.86 |
| DS4 | -1.98617539e+04 | -3.89501957e-03 | 6.0669e-05 | 2.90 |
| DS5 | -1.98617542e+04 | -2.57189536e-04 | 4.7497e-06 | 3.84 |
| DS6 | -1.98617542e+04 | -2.51124066e-05 | 2.1055e-07 | 3.73 |
| DS7 | -1.98617542e+04 | -1.22146507e-06 | 9.7552e-09 | 4.04 |
总耗时（秒）：27
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -796.6819230231 | 0.0000000000 | -0.0000000000 |
| -0.0000000000 | -796.6819230231 | -0.0000000000 |
| -0.0000000000 | -0.0000000000 | -796.6819230231 |
总压强：-796.681923 kbar
总能量：-19861.754201363678 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1459.811484964900 | -19861.754201363699 |
| E_KS(sigma->0) | -1459.811484940600 | -19861.754201033102 |
| E_Harris | -1459.811005890000 | -19861.747683214900 |
| E_band | -92.827982113000 | -1262.989490579500 |
| E_one_elec | -788.286527309400 | -10725.188428040199 |
| E_Hartree | 465.702084158500 | 6336.201915030900 |
| E_xc | -357.123862612000 | -4858.919423291900 |
| E_Ewald | -780.103179153400 | -10613.848264401400 |
| E_entropy(-TS) | -0.000000048600 | -0.000000661100 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1174.847623099400 | -15984.621955908200 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.599889899100 | 8.161920800900 |
| E_gap(k) | 0.009335172100 | 0.127011532800 |
002_C2H6O
- 关键参数
FFT格子256*256*256；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 |
|---|---|---|---|---|
| DS1 | -6.67728443e+02 | 0.00000000e+00 | 1.1239e+01 | 18.92 |
| DS2 | -6.99712954e+02 | -3.19845115e+01 | 6.4797e-01 | 15.69 |
| DS3 | -7.01022942e+02 | -1.30998828e+00 | 1.0220e-01 | 12.65 |
| DS4 | -7.01210868e+02 | -1.87926013e-01 | 1.6832e-02 | 16.86 |
| DS5 | -7.01209281e+02 | 1.58779228e-03 | 4.9924e-03 | 18.39 |
| DS6 | -7.01213041e+02 | -3.76074970e-03 | 2.0481e-03 | 19.51 |
| DS7 | -7.01218650e+02 | -5.60833247e-03 | 8.0305e-04 | 20.35 |
| DS8 | -7.01219468e+02 | -8.18475133e-04 | 3.9192e-04 | 17.82 |
| DS9 | -7.01219756e+02 | -2.87930257e-04 | 1.7353e-04 | 19.85 |
| DS10 | -7.01219850e+02 | -9.42313739e-05 | 7.1226e-05 | 21.69 |
| DS11 | -7.01220030e+02 | -1.79368744e-04 | 2.7001e-05 | 24.33 |
| DS12 | -7.01220316e+02 | -2.86664085e-04 | 1.1328e-05 | 24.44 |
| DS13 | -7.01220476e+02 | -1.59875302e-04 | 2.9119e-06 | 26.04 |
| DS14 | -7.01220552e+02 | -7.60825858e-05 | 4.0010e-07 | 31.25 |
| DS15 | -7.01220582e+02 | -2.99140562e-05 | 6.9097e-08 | 32.11 |
总耗时（秒）：331
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 172.9420138576 | -18.8454295628 | -14.6712630567 |
| -18.8454295628 | 107.5422257795 | -7.4196076477 |
| -14.6712630567 | -7.4196076477 | 77.7583662448 |
总压强：119.414202 kbar
总能量：-701.2205822371728 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -51.538743711400 | -701.220582237200 |
| E_KS(sigma->0) | -51.538743711400 | -701.220582237200 |
| E_Harris | -51.537745308500 | -701.206998268700 |
| E_band | -26.157465388400 | -355.890574520200 |
| E_one_elec | -347.913698015500 | -4733.608705262400 |
| E_Hartree | 176.962113127000 | 2407.693068647700 |
| E_xc | -27.520363035700 | -374.433748314800 |
| E_Ewald | 146.933204212800 | 1999.128802692200 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -409.368771684000 | -5569.747878163400 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | -0.112426991600 | -1.529647694300 |
| E_gap(k) | 0.175554277900 | 2.388538487500 |
003_4MoS2
- 关键参数
FFT格子256*64*64；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 |
|---|---|---|---|---|
| DS1 | -1.00429553e+04 | 0.00000000e+00 | 1.9417e+00 | 18.28 |
| DS2 | -1.00370069e+04 | 5.94834584e+00 | 8.5500e+00 | 18.17 |
| DS3 | -1.00549121e+04 | -1.79052347e+01 | 2.4794e-01 | 14.46 |
| DS4 | -1.00551612e+04 | -2.49072143e-01 | 1.4042e-02 | 12.19 |
| DS5 | -1.00552257e+04 | -6.44959093e-02 | 8.5519e-03 | 19.18 |
| DS6 | -1.00552245e+04 | 1.25223613e-03 | 4.0618e-03 | 17.35 |
| DS7 | -1.00552250e+04 | -5.12377316e-04 | 1.0155e-03 | 12.63 |
| DS8 | -1.00552263e+04 | -1.32187405e-03 | 7.5793e-04 | 18.01 |
| DS9 | -1.00552258e+04 | 4.73645080e-04 | 5.3018e-04 | 14.69 |
| DS10 | -1.00552258e+04 | 1.41804290e-05 | 2.6141e-04 | 10.96 |
| DS11 | -1.00552263e+04 | -4.49304282e-04 | 1.2122e-04 | 13.24 |
| DS12 | -1.00552264e+04 | -1.82942548e-04 | 7.7922e-05 | 10.76 |
| DS13 | -1.00552267e+04 | -2.64919738e-04 | 5.1374e-05 | 10.15 |
| DS14 | -1.00552271e+04 | -3.80503977e-04 | 2.6877e-05 | 11.55 |
| DS15 | -1.00552275e+04 | -4.46641534e-04 | 1.2566e-05 | 11.46 |
| DS16 | -1.00552277e+04 | -1.95468504e-04 | 3.4045e-06 | 14.11 |
| DS17 | -1.00552278e+04 | -1.03379735e-04 | 1.4070e-06 | 18.11 |
| DS18 | -1.00552279e+04 | -4.53473335e-05 | 2.5646e-07 | 16.65 |
| DS19 | -1.00552279e+04 | -1.18863324e-05 | 9.4564e-08 | 18.56 |
总耗时（秒）：288
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -7.7217876241 | 0.0000013241 | -0.0000167853 |
| 0.0000013241 | -7.7093939235 | 0.0002652899 |
| -0.0000167853 | 0.0002652899 | -7.7071162633 |
总压强：-7.712766 kbar
总能量：-10055.227889581738 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -739.045353614500 | -10055.227889581700 |
| E_KS(sigma->0) | -739.045353614500 | -10055.227889581700 |
| E_Harris | -739.045184747600 | -10055.225592030100 |
| E_band | -131.528241769000 | -1789.533535980000 |
| E_one_elec | -4445.561477945600 | -60484.966909360897 |
| E_Hartree | 2224.117884281600 | 30260.676249935099 |
| E_xc | -132.765872794700 | -1806.372369951600 |
| E_Ewald | 1615.164112844200 | 21975.435139795602 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -4777.936346070200 | -65007.158987854797 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.018352807300 | 0.249702753800 |
| E_gap(k) | 0.125529189600 | 1.707912244100 |
004_12Pt111
- 关键参数
FFT格子256*64*64；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 |
|---|---|---|---|---|
| DS1 | -4.26230916e+04 | 0.00000000e+00 | 1.2968e+00 | 21.40 |
| DS2 | -4.26225898e+04 | 5.01765057e-01 | 8.0803e-01 | 8.00 |
| DS3 | -4.26235937e+04 | -1.00389435e+00 | 1.2352e+00 | 9.21 |
| DS4 | -4.26243165e+04 | -7.22842813e-01 | 3.2788e-02 | 6.99 |
| DS5 | -4.26243623e+04 | -4.57644284e-02 | 1.7869e-02 | 9.80 |
| DS6 | -4.26243793e+04 | -1.69830497e-02 | 1.0566e-03 | 8.40 |
| DS7 | -4.26243797e+04 | -3.87035051e-04 | 2.4907e-04 | 9.14 |
| DS8 | -4.26243797e+04 | -5.00910037e-05 | 1.3870e-04 | 8.53 |
| DS9 | -4.26243798e+04 | -5.21169134e-05 | 1.9404e-05 | 8.66 |
| DS10 | -4.26243798e+04 | 3.91229286e-06 | 1.3123e-05 | 10.55 |
| DS11 | -4.26243798e+04 | -4.23560265e-07 | 5.8552e-06 | 10.24 |
| DS12 | -4.26243798e+04 | -3.08503929e-06 | 1.8216e-06 | 9.27 |
| DS13 | -4.26243798e+04 | 8.61870709e-09 | 1.3417e-06 | 9.89 |
| DS14 | -4.26243798e+04 | -8.30569891e-07 | 7.5837e-07 | 11.10 |
| DS15 | -4.26243798e+04 | -1.95535757e-06 | 4.8033e-07 | 11.41 |
| DS16 | -4.26243798e+04 | -5.27163559e-06 | 1.5745e-07 | 11.78 |
| DS17 | -4.26243798e+04 | -1.68944787e-05 | 6.4995e-08 | 11.86 |
总耗时（秒）：179
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -174.0393374351 | 0.0000000000 | 0.0000000000 |
| 0.0000000000 | -222.8524847321 | 0.0000000000 |
| 0.0000000000 | 0.0000000000 | -222.8524839320 |
总压强：-206.581435 kbar
总能量：-42624.379788439466 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -3132.833007791300 | -42624.379788439503 |
| E_KS(sigma->0) | -3132.832612621800 | -42624.374411883196 |
| E_Harris | -3132.807489759200 | -42624.032597801401 |
| E_band | -411.667326818300 | -5601.021325157500 |
| E_one_elec | -18197.459003098800 | -247589.131563543109 |
| E_Hartree | 9097.016257750900 | 123771.255904048594 |
| E_xc | -569.853180913600 | -7753.250283849300 |
| E_Ewald | 6537.463708809100 | 88946.756908016905 |
| E_entropy(-TS) | -0.000790338900 | -0.010753112600 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -19282.727784801100 | -262354.970856212487 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.305164842300 | 4.151980684800 |
| E_gap(k) | 0.002253474700 | 0.030660095800 |
005_3BaTiO3
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|
| DS1 | -1.11972074e+04 | 0.00000000e+00 | 5.4932e+00 | 294.97 |
| DS2 | -1.12079553e+04 | -1.07479058e+01 | 1.4638e-01 | 229.57 |
| DS3 | -1.12082034e+04 | -2.48121305e-01 | 6.6140e-02 | 260.19 |
| DS4 | -1.12082779e+04 | -7.44223951e-02 | 1.6555e-02 | 224.34 |
| DS5 | -1.12083227e+04 | -4.48839415e-02 | 1.3247e-03 | 237.40 |
| DS6 | -1.12083299e+04 | -7.20024303e-03 | 1.5986e-04 | 297.00 |
| DS7 | -1.12083285e+04 | 1.41222678e-03 | 6.6310e-04 | 307.60 |
| DS8 | -1.12083306e+04 | -2.06045145e-03 | 5.9717e-05 | 276.12 |
| DS9 | -1.12083304e+04 | 1.68327671e-04 | 2.8786e-05 | 186.73 |
| DS10 | -1.12083305e+04 | -1.14629817e-04 | 1.8542e-05 | 257.25 |
| DS11 | -1.12083306e+04 | -2.79932543e-05 | 3.6342e-07 | 205.92 |
| DS12 | -1.12083306e+04 | -2.45415519e-06 | 2.0663e-08 | 299.03 |
总耗时（秒）：3097
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -24.5972210080 | 0.0009898687 | -0.0000948338 |
| 0.0009898687 | -24.5976362005 | -0.0003432137 |
| -0.0000948338 | -0.0003432137 | -22.7313087392 |
总压强：-23.975389 kbar
总能量：-11208.330572470919 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -823.796807225200 | -11208.330572470901 |
| E_KS(sigma->0) | -823.796807225200 | -11208.330572470901 |
| E_Harris | -823.795034239500 | -11208.306449762300 |
| E_band | -37.391121944600 | -508.732313059100 |
| E_one_elec | -237.014417905900 | -3224.746591673000 |
| E_Hartree | 186.992935765700 | 2544.169412161000 |
| E_xc | -167.481875083800 | -2278.707812864400 |
| E_Ewald | -606.293450001200 | -8249.045580094500 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -595.688928878200 | -8104.763668260200 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.852148077300 | 11.594069391000 |
| E_gap(k) | 0.193653882100 | 2.634796236300 |
006_16Na
- 关键参数
FFT格子64*64*64；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 |
|---|---|---|---|---|
| DS1 | -1.98772590e+04 | 0.00000000e+00 | 5.9483e-02 | 93.21 |
| DS2 | -1.98772063e+04 | 5.26825703e-02 | 2.4601e-02 | 23.88 |
| DS3 | -1.98772714e+04 | -6.50972913e-02 | 2.6153e-03 | 35.42 |
| DS4 | -1.98772579e+04 | 1.35016182e-02 | 3.7600e-03 | 51.14 |
| DS5 | -1.98772671e+04 | -9.21966173e-03 | 1.2893e-05 | 35.67 |
| DS6 | -1.98772671e+04 | -4.11643805e-07 | 2.1894e-06 | 50.99 |
| DS7 | -1.98772671e+04 | -6.34951845e-06 | 1.4263e-08 | 35.61 |
总耗时（秒）：331
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 37.4777341579 | 10.9820321226 | -1.6373836288 |
| 10.9820321226 | 43.6558143826 | -9.5394448926 |
| -1.6373836288 | -9.5394448926 | 40.3134060460 |
总压强：40.482318 kbar
总能量：-19877.267142069624 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1460.951664668000 | -19877.267142069599 |
| E_KS(sigma->0) | -1460.951611260500 | -19877.266415424201 |
| E_Harris | -1460.952761254700 | -19877.282061898200 |
| E_band | -222.935181008200 | -3033.188746372500 |
| E_one_elec | -942.956895513800 | -12829.586747378800 |
| E_Hartree | 504.003703741400 | 6857.322183986600 |
| E_xc | -221.889192567500 | -3018.957343537100 |
| E_Ewald | -800.109173513100 | -10886.043781849499 |
| E_entropy(-TS) | -0.000106814900 | -0.001453290800 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1364.877307830800 | -18570.108457399601 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.598824620000 | 8.147426935100 |
| E_gap(k) | 0.000101155200 | 0.001376286800 |
007_27Fe
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|---|---|
| DS1 | 7.89e+01 | 7.99e+01 | -9.20211631e+04 | 0.00000000e+00 | 4.7291e+00 | 243.56 |
| DS2 | 6.54e+01 | 7.00e+01 | -9.20292148e+04 | -8.05175602e+00 | 1.4430e-01 | 186.56 |
| DS3 | 6.27e+01 | 6.70e+01 | -9.20297521e+04 | -5.37307419e-01 | 3.1935e-02 | 227.14 |
| DS4 | 6.11e+01 | 6.52e+01 | -9.20298315e+04 | -7.93941627e-02 | 8.6680e-03 | 196.85 |
| DS5 | 5.97e+01 | 6.34e+01 | -9.20299069e+04 | -7.53332350e-02 | 8.1978e-04 | 244.59 |
| DS6 | 5.97e+01 | 6.34e+01 | -9.20299060e+04 | 8.93733963e-04 | 5.3364e-03 | 283.70 |
| DS7 | 5.97e+01 | 6.35e+01 | -9.20299091e+04 | -3.15372163e-03 | 1.2920e-04 | 209.91 |
| DS8 | 5.98e+01 | 6.36e+01 | -9.20299092e+04 | -7.51059379e-05 | 3.5833e-04 | 222.99 |
| DS9 | 5.98e+01 | 6.36e+01 | -9.20299095e+04 | -3.00358143e-04 | 2.7578e-05 | 194.45 |
| DS10 | 5.98e+01 | 6.37e+01 | -9.20299095e+04 | -1.66726754e-05 | 4.6407e-05 | 194.91 |
| DS11 | 5.98e+01 | 6.37e+01 | -9.20299095e+04 | -3.20662431e-05 | 8.2571e-07 | 176.67 |
| DS12 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -3.15120472e-06 | 2.4274e-06 | 292.54 |
| DS13 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -2.19733102e-06 | 1.6764e-07 | 196.01 |
| DS14 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | 1.74304534e-07 | 2.0103e-07 | 207.17 |
| DS15 | 5.98e+01 | 6.36e+01 | -9.20299096e+04 | -8.31194793e-07 | 2.9572e-08 | 196.94 |
总耗时（秒）：3290
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -1968.1046906758 | -0.0000000000 | -0.0000000000 |
| -0.0000000000 | -1968.1046906758 | 0.0000000000 |
| 0.0000000000 | 0.0000000000 | -1968.1046906758 |
总压强：-1968.104691 kbar
总能量：-92029.90955575321 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -6764.071167517700 | -92029.909555753198 |
| E_KS(sigma->0) | -6764.070772922500 | -92029.904187010397 |
| E_Harris | -6764.071068286700 | -92029.908205646396 |
| E_band | -431.804006706200 | -5874.994910434000 |
| E_one_elec | -2767.606199442000 | -37655.214132536203 |
| E_Hartree | 1648.853572907700 | 22433.803759203201 |
| E_xc | -958.286540408100 | -13038.157266257600 |
| E_Ewald | -4687.031211384900 | -63770.331178676897 |
| E_entropy(-TS) | -0.000789190400 | -0.010737485600 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -5487.101598129500 | -74655.847239466893 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 1.349739432000 | 18.364147090600 |
| E_gap(k) | 0.000265873700 | 0.003617396700 |
008_32H2O
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|
| DS1 | -1.53927432e+04 | 0.00000000e+00 | 1.0619e+01 | 9.30 |
| DS2 | -1.54296736e+04 | -3.69304179e+01 | 3.6090e+00 | 5.62 |
| DS3 | -1.54395572e+04 | -9.88358507e+00 | 1.1553e-01 | 5.62 |
| DS4 | -1.54397745e+04 | -2.17259433e-01 | 8.5507e-03 | 5.36 |
| DS5 | -1.54397979e+04 | -2.34648466e-02 | 1.3650e-03 | 5.01 |
| DS6 | -1.54397995e+04 | -1.53380855e-03 | 3.1942e-04 | 5.15 |
| DS7 | -1.54397996e+04 | -1.11641899e-04 | 7.0099e-05 | 4.85 |
| DS8 | -1.54397995e+04 | 8.04197637e-05 | 1.7787e-05 | 4.54 |
| DS9 | -1.54397995e+04 | -5.71859258e-06 | 3.0033e-06 | 4.92 |
| DS10 | -1.54397995e+04 | 1.43598302e-06 | 8.2298e-07 | 4.72 |
| DS11 | -1.54397995e+04 | 1.15770953e-07 | 1.8549e-07 | 4.59 |
| DS12 | -1.54397995e+04 | 4.19575737e-07 | 5.5084e-08 | 4.63 |
总耗时（秒）：69
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -3.7218395099 | 3.6339219421 | 0.9699313276 |
| 3.6339219421 | 4.8369193156 | 8.9848786755 |
| 0.9699313276 | 8.9848786755 | 2.4715634405 |
总压强：1.195548 kbar
总能量：-15439.799490845264 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1134.803924858900 | -15439.799490845300 |
| E_KS(sigma->0) | -1134.803924858900 | -15439.799490845300 |
| E_Harris | -1134.803008054600 | -15439.787017082101 |
| E_band | -183.288771370700 | -2493.771670060800 |
| E_one_elec | -917.897907710000 | -12488.641727134200 |
| E_Hartree | 546.381772491200 | 7433.905389220400 |
| E_xc | -313.363164700700 | -4263.524583241700 |
| E_Ewald | -449.924624939500 | -6121.538569689700 |
| E_entropy(-TS) | 0.000000000000 | 0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -1522.532153329000 | -20715.112673483902 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | -0.185706862200 | -2.526671483600 |
| E_gap(k) | inf | inf |
009_Li27Ni9O54Mn9Co9
- 关键参数
FFT格子128*128*256；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 |
|---|---|---|---|---|---|---|
| DS1 | 4.50e+01 | 4.60e+01 | -1.34822508e+05 | 0.00000000e+00 | 2.5526e+01 | 145.66 |
| DS2 | 2.10e+01 | 2.81e+01 | -1.34786995e+05 | 3.55128872e+01 | 6.2590e+01 | 89.29 |
| DS3 | 4.50e+01 | 4.58e+01 | -1.34886984e+05 | -9.99887852e+01 | 1.0733e+01 | 80.02 |
| DS4 | 4.50e+01 | 4.62e+01 | -1.34881865e+05 | 5.11859286e+00 | 4.1325e+00 | 75.26 |
| DS5 | 4.50e+01 | 4.71e+01 | -1.34885191e+05 | -3.32609694e+00 | 3.5586e-01 | 78.40 |
| DS6 | 4.50e+01 | 4.76e+01 | -1.34885648e+05 | -4.57055250e-01 | 5.4016e-02 | 81.91 |
| DS7 | 4.50e+01 | 4.79e+01 | -1.34885634e+05 | 1.46571498e-02 | 9.4526e-02 | 86.42 |
| DS8 | 4.50e+01 | 4.79e+01 | -1.34885670e+05 | -3.67102490e-02 | 1.9507e-02 | 76.52 |
| DS9 | 4.50e+01 | 4.78e+01 | -1.34885706e+05 | -3.57991000e-02 | 1.1673e-03 | 80.06 |
| DS10 | 4.50e+01 | 4.77e+01 | -1.34885707e+05 | -1.18817892e-03 | 3.0186e-04 | 82.53 |
| DS11 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -5.32736206e-04 | 6.3111e-05 | 79.75 |
| DS12 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -1.42009515e-04 | 1.9533e-05 | 92.41 |
| DS13 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -6.88954325e-05 | 1.5977e-05 | 90.73 |
| DS14 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -3.07649111e-05 | 9.8483e-07 | 78.54 |
| DS15 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -2.65698715e-06 | 3.4484e-07 | 120.94 |
| DS16 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -9.96057729e-07 | 2.0984e-07 | 82.84 |
| DS17 | 4.50e+01 | 4.77e+01 | -1.34885708e+05 | -3.42669399e-07 | 2.9247e-08 | 81.16 |
总耗时（秒）：1532
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| 48.5100041001 | 0.0010223712 | 0.0001812746 |
| 0.0010223712 | 48.5066735546 | 0.0002173976 |
| 0.0001812746 | 0.0002173976 | 40.5768738670 |
总压强：45.864517 kbar
总能量：-134885.70816296234 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -9913.913138669001 | -134885.708162962314 |
| E_KS(sigma->0) | -9913.913138669001 | -134885.708162962314 |
| E_Harris | -9913.913870388600 | -134885.718118518998 |
| E_band | -817.929562461500 | -11128.502612123801 |
| E_one_elec | -6121.784204214600 | -83291.147103714000 |
| E_Hartree | 3500.050069842100 | 47620.624235150703 |
| E_xc | -1766.506752552700 | -24034.557390192302 |
| E_Ewald | -5525.672251743800 | -75180.627904206704 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -9643.443203529299 | -131205.775907372386 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.838978925300 | 11.414893885800 |
| E_gap(k) | 0.041170366200 | 0.560151568400 |
010_216Si
- 关键参数
FFT格子128*128*128；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 |
|---|---|---|---|---|
| DS1 | -2.48620462e+04 | 0.00000000e+00 | 6.0623e+00 | 81.67 |
| DS2 | -2.48630204e+04 | -9.74227507e-01 | 5.6932e-01 | 16.93 |
| DS3 | -2.48641057e+04 | -1.08534925e+00 | 1.7255e-02 | 25.15 |
| DS4 | -2.48642060e+04 | -1.00291273e-01 | 4.6775e-03 | 34.82 |
| DS5 | -2.48642124e+04 | -6.38713134e-03 | 1.8470e-04 | 22.19 |
| DS6 | -2.48642132e+04 | -8.05378737e-04 | 6.3454e-05 | 63.12 |
| DS7 | -2.48642133e+04 | -8.20366715e-05 | 6.4394e-06 | 69.41 |
| DS8 | -2.48642133e+04 | -1.80888007e-05 | 7.1211e-07 | 75.02 |
| DS9 | -2.48642133e+04 | -6.10799047e-07 | 5.4731e-08 | 88.30 |
总耗时（秒）：493
应力：
| Stress_x | Stress_y | Stress_z |
|---|---|---|
| -2.2624905241 | -0.0000000000 | 0.0000000000 |
| -0.0000000000 | -2.2624905241 | 0.0000000000 |
| 0.0000000000 | 0.0000000000 | -2.2624905241 |
总压强：-2.262491 kbar
总能量：-24864.213329568756 eV
| Energy | Rydberg | eV |
|---|---|---|
| E_KohnSham | -1827.485317516900 | -24864.213329568800 |
| E_KS(sigma->0) | -1827.485317516900 | -24864.213329568800 |
| E_Harris | -1827.485805865100 | -24864.219973887801 |
| E_band | 64.680541321900 | 880.023911701900 |
| E_one_elec | 518.713327843000 | 7057.456887207000 |
| E_Hartree | 120.787613047700 | 1643.399785267800 |
| E_xc | -665.543420314800 | -9055.182782690101 |
| E_Ewald | -1801.442838092800 | -24509.887219353401 |
| E_entropy(-TS) | -0.000000000000 | -0.000000000000 |
| E_descf | 0.000000000000 | 0.000000000000 |
| E_localpp | -386.995573760800 | -5265.344903926500 |
| E_exx | 0.000000000000 | 0.000000000000 |
| E_Fermi | 0.473370933000 | 6.440541956800 |
| E_gap(k) | 0.054878217300 | 0.746656450900 |