abinit学习日记三——tbase1_1.abi
在日记二中我们了解过了tbase1_1.abi文件中的各种参数的含义，接着是时候看看两个输出文件了（log和tbase1_1.abo）。
首先我们打开 log 文件，这是前面运行输入文件时指定的输出文件，
这个文件有很多行，对于刚接触的新手来说看懂它十分困难。所以我们先直接跳到文档最后，（小技巧提示，在vim中，跳到文档最后只需要直接输入G，跳到开头直接输入gg）
这里可以看到程序的运行摘要。
| mpi_procs: 1 | 本次计算只用了 1 个 MPI 进程（单进程模式） |
| omp_threads: 1 | 每个 MPI 进程只开了 1 条 OpenMP 线程（即未开启多线程并行）。 |
| num_warnings: 1 | 计算过程中出现了 1 条警告（warning），需要检查 .abo 文件里具体警告内容。 |
| num_comments: 4 | 计算日志里给出了 4 条注释/提示（comments），通常不是致命问题。 |
接下来我们直接看 tbase1_1.abo 文件，笔者的额外解释在代码块中以中文的形式给出
.Version 10.4.7-d of ABINIT, released Sep 2025.
# 本次计算使用的 Abinit 版本号及发布日期
.(MPI version, prepared for a x86_64_linux_gnu13.3 computer)
# 可执行文件是针对 x86_64 + Linux + GCC 13.3 编译的 MPI 并行版
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
# 版权信息：自 1998 年起由 Abinit 团队维护，无任何担保（GPL 许可证）
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
# 主要开发单位：比利时鲁汶大学、康宁公司等，提醒用户在发表工作时应按官方建议给予致谢
.Starting date : Sat 13 Sep 2025.
- ( at 15h06 )
# 计算启动时间：2025-09-13 15:06
- input file -> tbase1_1.abi # 本次计算的主输入文件是 tbase1_1.abi
- output file -> tbase1_1.abo # 主输出文件为 tbase1_1.abo
- root for input files -> tbase1_1i # 如果有其他输入，默认前缀是 tbase1_1i
- root for output files -> tbase1_1o # 中间/额外输出默认前缀是 tbase1_1o
# 在真正开始 SCF 循环前给出的 “资源需求评估” 报告
Symmetries : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
# 空间群 P4/m m m（编号 123），布拉维格子为 简单四方（tP）
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 8.712 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
# 内存峰值 ≤ 8.7 MB（10 % 精度）
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
# 波函数（WFK）≈ 0.025 MB 密度/势（DEN/POT）≈ 0.21 MB
================================================================================
# 在开始计算前给出“输入变量回显”，相当于把用户给的与预处理后实际生效的所有关键参数一次性打印出来
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =112 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
# 晶格矢量长度 10 bohr（≈ 5.29 Å）沿 x,y,z
amu 1.00794000E+00
# 该元素质量 ≈ 1.0 amu → 氢 H
diemac 2.00000000E+00
# 预设介电常数，加速 SCF 混合（对分子/绝缘体安全）
ecut 1.00000000E+01 Hartree
# 平面波截断 10 Ha（≈ 272 eV）
- fftalg 112
istwfk 2
ixc -1012
# 使用 PBE 泛函（libxc 编号 1012，负号表示 libxc）
kptopt 0
P mkmem 1
natom 2
# 两个原子
nband 2
# 计算 2 条能带（H₂ 有 2 个电子，刚好填满 1 条σ成键带，第 2 条为空）
ngfft 30 30 30
# 实空间 FFT 网格 30³
nkpt 1
# 只用 Γ 点（k=0）
nstep 10
# 最多 10 步 SCF
nsym 16
ntypat 1
# 原子类型只有一种
occ 2.000000 0.000000
# 指定占据数：第一条带填满 2 电子，第二条带空
spgroup 123
# 空间群 P4/mmm（四方）
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
toldfe 1.00000000E-06 Hartree
# 能量变化 < 1 μHa 即认为收敛
typat 1 1
# 两个原子都是1号原子
xangst -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
# 笛卡尔坐标 ±0.7 bohr（与 xred 一致）
xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
# 两个 H 原子在 分数坐标 ±0.07 沿 a1
znucl 1.00000
# 核电荷 = 1 → 再次确认是 H
# 这是一个 沿 x 轴相距 1.4 bohr 的 H₂ 分子，放在 10 bohr 的大立方盒里做 Γ 点孤立分子计算
================================================================================
chkinp: Checking input parameters for consistency.
# 检查输入参数的一致性
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
# -1 表示没开 OpenMP，只用 1 个 MPI 进程 → 纯串行模式
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
# 2 个 H 原子，1个Γ点，2 条能带，752 个平面波
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
# 10 Ha 截断 → 272 eV，对 H 足够
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
# 体系 中性（charge=0），共 2 个电子
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/hjz/abinit-10.4.7/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
- pspatm: opening atomic psp file /home/hjz/abinit-10.4.7/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
- H ONCVPSP-3.3.0 r_core= 1.00957 0.90680
- 1.00000 1.00000 171101 znucl, zion, pspdat
8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.35491505
--- l ekb(1:nproj) -->
0 -1.665338 -0.519510
1 -0.275071
pspatm: atomic psp has been read and splines computed
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1093804698962 -1.109E+00 6.384E-04 1.736E+01
ETOT 2 -1.1170431098364 -7.663E-03 7.449E-08 2.737E-01
ETOT 3 -1.1171736936408 -1.306E-04 5.867E-06 6.992E-02
ETOT 4 -1.1171842773283 -1.058E-05 8.862E-07 5.492E-04
ETOT 5 -1.1171843458762 -6.855E-08 1.683E-09 1.404E-05
ETOT 6 -1.1171843463443 -4.681E-10 2.580E-11 3.672E-07
# SCF 迭代过程
# 右边 residm 是 密度/势残差，同步下降 → 真正收敛，不是假象
At SCF step 6, etot is converged :
for the second time, diff in etot= 4.681E-10 < toldfe= 1.000E-06
# 6 步完成自洽；最后能量变化 4.7×10⁻¹⁰ Ha，远低于 1 μHa 阈值。
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.33791900E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.45795063E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.45795063E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
# 基态结果
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
# 晶胞向量
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
# 晶胞边长
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
# 晶胞夹角
lattice_volume: 1.0000000E+03
# 晶胞体积
convergence: {deltae: -4.681E-10, res2: 3.672E-07, residm: 2.580E-11, diffor: null, }
etotal : -1.11718435E+00
# -1.1172 Ha = -30.40 eV 是 0 K 总能量（含离子+电子+XC+Ewld）
entropy : 0.00000000E+00
# 熵
fermie : -3.69421741E-01
# fermie 给出 HOMO 能级（-0.369 Ha ≈ -10.0 eV）
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.33791900E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.45795063E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.45795063E-05, ]
pressure_GPa: -6.4551E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.69021104E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.69021104E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.69021104E-02, max: 2.69021104E-02, mean: 2.69021104E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.44870285
2 2.00000 1.44870285
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.224E-12; max= 25.802E-12
reduced coordinates (array xred) for 2 atoms
-0.070000000000 0.000000000000 0.000000000000
0.070000000000 0.000000000000 0.000000000000
rms dE/dt= 1.5532E-01; max dE/dt= 2.6902E-01; dE/dt below (all hartree)
1 0.269021103678 0.000000000000 0.000000000000
2 -0.269021103678 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.37042404601300 0.00000000000000 0.00000000000000
2 0.37042404601300 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.02690211036781 -0.00000000000000 -0.00000000000000
2 0.02690211036781 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5531941E-02 2.6902110E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -1.38336201933788 -0.00000000000000 -0.00000000000000
2 1.38336201933788 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.9868443E-01 1.3833620E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tbase1_1o_EIG
Fermi (or HOMO) energy (hartree) = -0.36942 Average Vxc (hartree)= -0.07352
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 2, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36942 -0.01446
--- !EnergyTerms
# 能量项目
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.01705426532952E+00 (Ha)
hartree : 7.26359620833867E-01 (Ha)
xc : -6.39065298290671E-01 (Ha)
# 动能+hartree+xc是电子部分能量
Ewald energy : 1.51051118525613E-01 (Ha)
psp_core : 1.41966018330111E-03 # 能量修正
local_psp : -2.21187993697874E+00 (Ha)
non_local_psp : -1.62123775947217E-01 (Ha)
# Ewald + 局域/非局域赝势 是离子-电子相互作用
total_energy : -1.11718434634432E+00 (Ha)
# 上面六项求和结果等于总能量
total_energy_eV : -3.04001320907586E+01 (eV)
# 整个体系 0 K 时的总能量，也就是实验或文献里最常引用的 “ab-initio energy”
band_energy : -7.38843481479526E-01 (Ha)
# Kohn-Sham 轨道能量之和，主要用来：求 HOMO-LUMO gap，做能带结构或投影态密度时看轨道相对位置
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.33791900E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.45795063E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.45795063E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.4551E-01 GPa]
- sigma(1 1)= -9.82049509E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.01736403E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.01736403E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
# 最终的生效参数
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
etotal -1.1171843463E+00
fcart -2.6902110368E-02 -0.0000000000E+00 -0.0000000000E+00
2.6902110368E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 112
istwfk 2
ixc -1012
kptopt 0
P mkmem 1
natom 2
nband 2
ngfft 30 30 30
nkpt 1
nstep 10
nsym 16
ntypat 1
occ 2.000000 0.000000
spgroup 123
strten -3.3379189980E-06 3.4579506319E-05 3.4579506319E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
toldfe 1.00000000E-06 Hartree
typat 1 1
xangst -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xcart -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xred -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
# 致谢
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
# 计算用时0.2s
================================================================================
# 计算结束
Calculation completed.
.Delivered 1 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.2 wall= 0.2
至此，已经完整的阅读完了输出文件！
如果电脑上已经安装好了abipy，那么可以直接将SCF以可视化的结果展现出来。
关于集群中abipy的安装参见我的另一个文章，如文。
君子坦荡荡，也要常嘻嘻呀！
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