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lzn_t木虫 (小有名气)
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[求助]
castep 计算问题已有1人参与
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大家好，我使用castep计算了含有64个Si原子的超晶胞体系，超晶胞里有掺杂后的缺陷结构，磁性体系。当时设置energy cutoff 为330eV，k点设为3x3x3。投稿后，审稿人提出这些参数可能精度不够，于是近期做了收敛性测试和重新计算，但是发现计算速度特别慢。不知道怎么回事，恳请大家赐教！ 最初计算时，使用的计算机是8核CPU的机器，对体系结构优化大概需要2天左右时间。优化时勾选spin polarized，参数设置为energy off :330eV, k点 3x3x3。约计算近30步后收敛，successful。 现在重新计算时，先做结构优化，没有勾选spin polarized，参数设置为energy off 550eV， k点 6x6x6。在原来的8核机子上计算，从7月6号开始到现在，计算了20步，还未收敛。 同时，在另一台32核的机器上计算，从7月11号开始到现在，从Convergence的图来看，仅优化到第3步。很是困惑！ 恳请大家赐教！在此先谢！ |
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卡开发发
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franch: 金币+3, 谢谢回帖交流。。。 2014-07-29 13:08:02
franch: 金币+3, 谢谢回帖交流。。。 2014-07-29 13:08:02
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6L的说法有道理，并且从结果来看迭代一步的速度相当慢，大概1000s走一个scf，假设一个构型算20steps，几何优化跳一个点出来大约5小时。计算32核心的机器上采用了28核心，我不确定这个是32核心是32线程，主频如何我也不确定，有时候主频不充分核心数多未必计算速度快。我们组以前买了4路*10核心的服务器，主频2.0，实际计算速度还不如8核心的。 k和Ecut具体多少并不是一下提上去的，需要进行收敛性测试，否则其实并没有解决审稿人的问题。你原来的（低）参数只要满足收敛性测试，即便k和Ecut较低也无妨。一般收敛性测试严格些的话基本都是0.1meV/k/atom及0.1meV/eV/atom Ecut，如果体系很大计算量不充裕，可以适当放宽标准，如1meV。具体收敛测试站内有详细描述的帖子，不妨找找。另外，空带数目是否充分对计算精度也有影响，但不建议过高。 如果你能确定是磁性体系，必须要采用自旋极化，稳妥起见，最好为磁性的原子指定磁矩。 |
lzn_t
7楼2014-07-17 12:38:27
卡开发发
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franch: 金币+2, 谢谢回帖交流。。。 2014-07-29 13:07:12
franch: 金币+2, 谢谢回帖交流。。。 2014-07-29 13:07:12
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现在猜测不出什么，导致这样的原因很多，建议打开IE，输入你服务器的ip:18888（如果服务器是windows系统采用本机计算的话可以输入localhost:18888）在jobs选项卡中选择你正在进行任务的PID（对应MS下计算界面的Job ID），然后里面有个*.castep的文件，点开（后格式格式可能较乱，刷新即可），把里面的信息贴过来。 或者可以右击Jobs中的任务，remote view，然后和上面的情形一样，点开*.castep。 这样可以诊断时间过长到底是scf时间过长（计算量大），还是scf步数长（结构不合理或电子结构不合理），还是几何优化步数长（结构不合理）导致的，一般单机计算图形界面的反馈信息比castep文件刷新稍慢。 |
2楼2014-07-14 14:22:09
lzn_t
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由于文件出入程序繁琐，很抱歉这么晚才回复您。请您看看是什么原因？ Job started on host node17 at Fri Jul 11 17:24:05 2014 +-------------------------------------------------+ | | | CCC AA SSS TTTTT EEEEE PPPP | | C A A S T E P P | | C AAAA SS T EEE PPPP | | C A A S T E P | | CCC A A SSS T EEEEE P | | | +-------------------------------------------------+ | | | Welcome to Materials Studio CASTEP version 6.0 | | Ab Initio Total Energy Program | | | | Authors: | | M. Segall, M. Probert, C. Pickard, P. Hasnip, | | S. Clark, K. Refson, J. R. Yates, M. Payne | | | | Contributors: | | P. Lindan, P. Haynes, J. White, V. Milman, | | N. Govind, M. Gibson, P. Tulip, V. Cocula, | | B. Montanari, D. Quigley, M. Glover, | | L. Bernasconi, A. Perlov, M. Plummer, | | E. McNellis, J. Meyer, J. Gale, D. Jochym | | J. Aarons, B. Walker | | | | Copyright (c) 2000 - 2011 | | | | Please cite | | | | "First principles methods using CASTEP" | | | | Zeitschrift fuer Kristallographie | | 220(5-6) pp. 567-570 (2005) | | | | S. J. Clark, M. D. Segall, C. J. Pickard, | | P. J. Hasnip, M. J. Probert, K. Refson, | | M. C. Payne | | | | in all publications arising from | | your use of CASTEP | | | +-------------------------------------------------+ This version was compiled for x86_64-rhel4-intel11.1 on Dec 08 2011 License checkout of MS_castep successful Pseudo atomic calculation performed for Si 3s2 3p2 Converged in 17 iterations to a total energy of -101.9036 eV Pseudo atomic calculation performed for Mn 3d5 4s2 Converged in 27 iterations to a total energy of -644.4077 eV Calculation parallelised over 28 processes. Data is distributed by k-point(28-way) ************************************ Title ************************************ CASTEP calculation from Materials Studio ***************************** General Parameters ****************************** output verbosity : normal (1) write checkpoint data to : Si63Mn2_1.check type of calculation : geometry optimization stress calculation : on density difference calculation : off electron localisation func (ELF) calculation : off Hirshfeld analysis : on unlimited duration calculation timing information : on memory usage estimate : on write final potential to formatted file : off write final density to formatted file : off write BibTeX reference list : on output length unit : A output mass unit : amu output time unit : ps output charge unit : e output energy unit : eV output force unit : eV/A output velocity unit : A/ps output pressure unit : GPa output inv_length unit : 1/A output frequency unit : cm-1 output force constant unit : eV/A**2 output volume unit : A**3 output IR intensity unit : (D/A)**2/amu output dipole unit : D output efield unit : eV/A/e output entropy unit : J/mol/K wavefunctions paging : none random number generator seed : randomised (172421828) data distribution : optimal for this architecture optimization strategy : balance speed and memory *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off DFT+D: Semi-empirical dispersion correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space <beta|phi> representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 550.0000 eV size of standard grid : 2.0000 size of fine grid : 3.0000 size of fine gmax : 36.0447 1/A largest prime factor in FFT : 5 finite basis set correction : automatic number of sample energies : 3 sample spacing : 5.0000 eV **************************** Electronic Parameters **************************** number of electrons : 266.0 net charge of system : 0.000 net spin of system : 0.000 number of up spins : 133.0 number of down spins : 133.0 treating system as non-spin-polarized number of bands : 133 ********************* Electronic Minimization Parameters ********************** Method: Treating system as non-metallic, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.5000E-06 eV eigen-energy convergence tolerance : 0.2444E-06 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 100 ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 cut-off energy for mixing : 550.0 eV charge density mixing g-vector : 1.500 1/A *********************** Population Analysis Parameters ************************ Population analysis with cutoff : 3.000 A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 100 estimated bulk modulus : 500.0 GPa estimated <frequency> : 1668. cm-1 geom line minimiser : on with line minimiser tolerance : 0.4000 total energy convergence tolerance : 0.5000E-05 eV/atom max ionic |force| tolerance : 0.1000E-01 eV/A max ionic |displacement| tolerance : 0.5000E-03 A max |stress component| tolerance : 0.2000E-01 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.8682960 0.0000000 6.2708322 0.4723332 0.0000000 0.3339900 -4.4341480 7.6801696 6.2708322 -0.2361666 0.4090525 0.3339900 -4.4341480 -7.6801696 6.2708322 -0.2361666 -0.4090525 0.3339900 Lattice parameters(A) Cell Angles a = 10.861400 alpha = 90.000000 b = 10.861400 beta = 90.000000 c = 10.861400 gamma = 90.000000 Current cell volume = 1281.319466 A**3 ------------------------------- Cell Contents ------------------------------- Total number of ions in cell = 65 Total number of species in cell = 2 Max number of any one species = 63 xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Si 1 -0.083333 0.166667 0.416667 x x Si 2 -0.333333 -0.083333 0.416667 x x Si 3 -0.208333 0.041667 0.291667 x x Si 4 -0.208333 0.291667 0.541667 x x Si 5 0.416667 -0.083333 0.166667 x x Si 6 0.416667 -0.333333 -0.083333 x x Si 7 0.291667 -0.208333 0.041667 x x Si 8 0.541667 -0.208333 0.291667 x x Si 9 0.166667 0.416667 -0.083333 x x Si 10 -0.083333 0.416667 -0.333333 x x Si 11 0.041667 0.291667 -0.208333 x x Si 12 0.291667 0.541667 -0.208333 x x Si 13 0.166667 -0.083333 0.416667 x x Si 14 -0.083333 -0.333333 0.416667 x x Si 15 0.041667 -0.208333 0.291667 x x Si 16 0.291667 -0.208333 0.541667 x x Si 17 -0.083333 0.416667 0.166667 x x Si 18 -0.333333 0.416667 -0.083333 x x Si 19 -0.208333 0.291667 0.041667 x x Si 20 -0.208333 0.541667 0.291667 x x Si 21 0.416667 0.166667 -0.083333 x x Si 22 0.416667 -0.083333 -0.333333 x x Si 23 0.291667 0.041667 -0.208333 x x Si 24 0.541667 0.291667 -0.208333 x x Si 25 -0.083333 -0.083333 0.166667 x x Si 26 -0.083333 -0.083333 0.666667 x x Si 27 0.166667 -0.083333 -0.083333 x x Si 28 0.666667 -0.083333 -0.083333 x x Si 29 -0.083333 0.166667 -0.083333 x x Si 30 -0.083333 0.666667 -0.083333 x x Si 31 -0.333333 0.166667 0.166667 x x Si 32 -0.458333 0.291667 0.291667 x x Si 33 -0.958333 0.291667 0.291667 x x Si 34 -0.333333 0.416667 0.416667 x x Si 35 0.166667 -0.333333 0.166667 x x Si 36 0.291667 -0.458333 0.291667 x x Si 37 0.291667 -0.958333 0.291667 x x Si 38 0.416667 -0.333333 0.416667 x x Si 39 0.166667 0.166667 -0.333333 x x Si 40 0.291667 0.291667 -0.458333 x x Si 41 0.291667 0.291667 -0.958333 x x Si 42 0.416667 0.416667 -0.333333 x x Si 43 -0.458333 0.041667 0.541667 x x Si 44 -0.583333 0.166667 0.416667 x x Si 45 -0.333333 0.166667 0.666667 x x Si 46 -0.208333 0.041667 0.791667 x x Si 47 0.541667 -0.458333 0.041667 x x Si 48 0.416667 -0.583333 0.166667 x x Si 49 0.666667 -0.333333 0.166667 x x Si 50 0.791667 -0.208333 0.041667 x x Si 51 0.041667 0.541667 -0.458333 x x Si 52 0.166667 0.416667 -0.583333 x x Si 53 0.166667 0.666667 -0.333333 x x Si 54 0.041667 0.791667 -0.208333 x x Si 55 -0.833333 0.166667 0.166667 x x Si 56 -0.333333 0.666667 0.666667 x x Si 57 -0.958333 0.041667 0.541667 x x Si 58 -0.208333 0.791667 0.541667 x x Si 59 0.541667 -0.958333 0.041667 x x Si 60 0.541667 -0.208333 0.791667 x x Si 61 0.041667 0.541667 -0.958333 x x Si 62 0.791667 0.541667 -0.208333 x x Si 63 -0.958333 0.041667 1.041667 x x Mn 1 -0.458333 0.541667 0.541667 x x Mn 2 -0.583333 0.416667 0.416667 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx No user defined ionic velocities ------------------------------- Details of Species ------------------------------- Mass of species in AMU Si 28.0849991 Mn 54.9379997 Electric Quadrupole Moment (Barn) Si 1.0000000 No Isotope Defined Mn 0.3300000 Isotope 55 Files used for pseudopotentials: Si Si_00PBE.usp Mn Mn_00PBE.uspcc ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 6 6 6 Number of kpoints used = 28 +++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Number Fractional coordinates Weight + +-----------------------------------------------------+ + 1 0.416667 0.416667 0.416667 0.0092593 + + 2 0.416667 0.416667 0.250000 0.0277778 + + 3 0.416667 0.416667 0.083333 0.0277778 + + 4 0.416667 0.416667 -0.083333 0.0277778 + + 5 0.416667 0.416667 -0.250000 0.0277778 + + 6 0.416667 0.416667 -0.416667 0.0277778 + + 7 0.416667 0.250000 0.250000 0.0277778 + + 8 0.416667 0.250000 0.083333 0.0555556 + + 9 0.416667 0.250000 -0.083333 0.0555556 + + 10 0.416667 0.250000 -0.250000 0.0555556 + + 11 0.416667 0.250000 -0.416667 0.0555556 + + 12 0.416667 0.083333 0.083333 0.0277778 + + 13 0.416667 0.083333 -0.083333 0.0555556 + + 14 0.416667 0.083333 -0.250000 0.0555556 + + 15 0.416667 0.083333 -0.416667 0.0555556 + + 16 0.416667 -0.083333 -0.083333 0.0277778 + + 17 0.416667 -0.083333 -0.250000 0.0555556 + + 18 0.416667 -0.250000 -0.250000 0.0277778 + + 19 0.250000 0.250000 0.250000 0.0092593 + + 20 0.250000 0.250000 0.083333 0.0277778 + + 21 0.250000 0.250000 -0.083333 0.0277778 + + 22 0.250000 0.250000 -0.250000 0.0277778 + + 23 0.250000 0.083333 0.083333 0.0277778 + + 24 0.250000 0.083333 -0.083333 0.0555556 + + 25 0.250000 0.083333 -0.250000 0.0555556 + + 26 0.250000 -0.083333 -0.083333 0.0277778 + + 27 0.083333 0.083333 0.083333 0.0092593 + + 28 0.083333 0.083333 -0.083333 0.0277778 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++ ------------------------------- Symmetry and Constraints ------------------------------- Number of symmetry operations = 6 There are no ionic constraints specified or generated for this cell Maximum deviation from symmetry = 0.713820E-14 ANG Point group of crystal = 18: C3v, 3m, 3 m Set iprint > 1 for details on symmetry rotations/translations Centre of mass is NOT constrained Number of cell constraints= 4 Cell constraints are: 1 1 1 4 4 4 External pressure/stress (GPa) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 642.7 MB 2324.7 MB | | Electronic energy minimisation requirements 370.2 MB 76.3 MB | | ----------------------------- | | Approx. total storage required per node 1012.9 MB 2401.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ Calculating finite basis set correction with 3 cut-off energies. Calculating total energy with cut-off of 540.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial 2.61919875E+003 470.05 <-- SCF 1 -7.08578866E+003 1.49307499E+002 1000.15 <-- SCF 2 -8.02963766E+003 1.45207538E+001 1407.99 <-- SCF 3 -8.07395971E+003 6.81877681E-001 1839.21 <-- SCF 4 -8.14538474E+003 1.09884668E+000 2886.07 <-- SCF 5 -8.06975119E+003 -1.16359306E+000 4095.60 <-- SCF 6 -8.07166017E+003 2.93688018E-002 6092.31 <-- SCF 7 -8.08497776E+003 2.04886034E-001 8622.63 <-- SCF 8 -8.06687400E+003 -2.78519391E-001 11070.15 <-- SCF 9 -8.06586261E+003 -1.55598007E-002 13696.12 <-- SCF 10 -8.06580682E+003 -8.58247244E-004 15742.10 <-- SCF 11 -8.06579874E+003 -1.24434448E-004 18180.57 <-- SCF 12 -8.06576993E+003 -4.43147687E-004 19045.21 <-- SCF 13 -8.06574309E+003 -4.12903464E-004 21322.62 <-- SCF 14 -8.06579543E+003 8.05150428E-004 23067.06 <-- SCF 15 -8.06583301E+003 5.78213709E-004 25666.61 <-- SCF 16 -8.06584004E+003 1.08150304E-004 27736.49 <-- SCF 17 -8.06583648E+003 -5.47709387E-005 30170.97 <-- SCF 18 -8.06582853E+003 -1.22335979E-004 32502.98 <-- SCF 19 -8.06582805E+003 -7.39578391E-006 35049.24 <-- SCF 20 -8.06582761E+003 -6.67459568E-006 37297.36 <-- SCF 21 -8.06582774E+003 1.88213680E-006 39534.52 <-- SCF 22 -8.06582773E+003 -1.79877729E-007 41613.86 <-- SCF 23 -8.06582772E+003 -4.33250835E-008 42503.24 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -8065.827722366 eV (energy not corrected for finite basis set) Calculating total energy with cut-off of 545.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.06582760E+003 46523.39 <-- SCF 1 -8.06583228E+003 7.20213399E-005 47054.82 <-- SCF 2 -8.06583238E+003 1.53623033E-006 49195.38 <-- SCF 3 -8.06642352E+003 9.09446775E-003 51378.77 <-- SCF 4 -8.06555529E+003 -1.33573884E-002 53654.49 <-- SCF 5 -8.06582755E+003 4.18850160E-003 55906.69 <-- SCF 6 -8.06582847E+003 1.41318048E-005 57671.17 <-- SCF 7 -8.06582804E+003 -6.52226230E-006 59855.34 <-- SCF 8 -8.06582804E+003 2.33745863E-008 62027.54 <-- SCF 9 -8.06582804E+003 3.49486784E-008 64115.18 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -8065.828044872 eV (energy not corrected for finite basis set) Calculating total energy with cut-off of 550.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.06582804E+003 67941.34 <-- SCF 1 -8.06582845E+003 6.37125999E-006 68447.40 <-- SCF 2 -8.06582846E+003 8.95067277E-008 69071.91 <-- SCF 3 -8.06583346E+003 7.69892864E-005 69706.16 <-- SCF 4 -8.06582759E+003 -9.03880099E-005 71801.16 <-- SCF 5 -8.06582837E+003 1.19747263E-005 73977.23 <-- SCF 6 -8.06582833E+003 -5.43468389E-007 74599.61 <-- SCF 7 -8.06582833E+003 5.23744366E-008 76569.65 <-- SCF 8 -8.06582836E+003 3.90816201E-007 78675.62 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -8065.828359989 eV (energy not corrected for finite basis set) For future reference: finite basis dEtot/dlog(Ecut) = -0.034766eV Total energy corrected for finite basis set = -8065.828360 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 642.7 MB 2324.7 MB | | Geometry minimisation requirements 462.9 MB 76.3 MB | | ----------------------------- | | Approx. total storage required per node 1105.6 MB 2401.0 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * Si 1 0.03301 -0.03274 0.03355 * * Si 2 -0.00609 -0.00947 -0.01562 * * Si 3 -0.04194 -0.03257 0.03725 * * Si 4 -0.03522 -0.05561 -0.04128 * * Si 5 0.01185 0.04496 0.03355 * * Si 6 0.01124 -0.00054 -0.01562 * * Si 7 0.04918 -0.02004 0.03725 * * Si 8 0.06577 -0.00269 -0.04128 * * Si 9 -0.04486 -0.01222 0.03355 * * Si 10 -0.00515 0.01001 -0.01562 * * Si 11 -0.00724 0.05261 0.03725 * * Si 12 -0.03055 0.05830 -0.04128 * * Si 13 -0.04486 0.01222 0.03355 * * Si 14 -0.00515 -0.01001 -0.01562 * * Si 15 -0.00724 -0.05261 0.03725 * * Si 16 -0.03055 -0.05830 -0.04128 * * Si 17 0.03301 0.03274 0.03355 * * Si 18 -0.00609 0.00947 -0.01562 * * Si 19 -0.04194 0.03257 0.03725 * * Si 20 -0.03522 0.05561 -0.04128 * * Si 21 0.01185 -0.04496 0.03355 * * Si 22 0.01124 0.00054 -0.01562 * * Si 23 0.04918 0.02004 0.03725 * * Si 24 0.06577 0.00269 -0.04128 * * Si 25 0.02364 0.04094 -0.02521 * * Si 26 0.02397 0.04151 0.04588 * * Si 27 -0.04728 0.00000 -0.02521 * * Si 28 -0.04793 0.00000 0.04588 * * Si 29 0.02364 -0.04094 -0.02521 * * Si 30 0.02397 -0.04151 0.04588 * * Si 31 0.01920 0.00000 -0.10966 * * Si 32 0.64423 0.00000 -0.19818 * * Si 33 0.10046 0.00000 -0.02454 * * Si 34 -0.78871 0.00000 0.35326 * * Si 35 -0.00960 0.01663 -0.10966 * * Si 36 -0.32212 0.55792 -0.19818 * * Si 37 -0.05023 0.08701 -0.02454 * * Si 38 0.39435 -0.68304 0.35326 * * Si 39 -0.00960 -0.01663 -0.10966 * * Si 40 -0.32212 -0.55792 -0.19818 * * Si 41 -0.05023 -0.08701 -0.02454 * * Si 42 0.39435 0.68304 0.35326 * * Si 43 -0.01743 0.03019 0.16350 * * Si 44 0.05730 -0.09925 0.02166 * * Si 45 -0.00649 0.01124 0.00874 * * Si 46 -0.00093 0.00160 -0.03488 * * Si 47 -0.01743 -0.03019 0.16350 * * Si 48 0.05730 0.09925 0.02166 * * Si 49 -0.00649 -0.01124 0.00874 * * Si 50 -0.00093 -0.00160 -0.03488 * * Si 51 0.03487 0.00000 0.16350 * * Si 52 -0.11460 0.00000 0.02166 * * Si 53 0.01298 0.00000 0.00874 * * Si 54 0.00185 0.00000 -0.03488 * * Si 55 0.00000 0.00000 -0.03108 * * Si 56 0.00000 0.00000 -0.37133 * * Si 57 0.00544 0.00942 -0.01306 * * Si 58 -0.02747 -0.04758 0.02573 * * Si 59 -0.01088 0.00000 -0.01306 * * Si 60 0.05494 0.00000 0.02573 * * Si 61 0.00544 -0.00942 -0.01306 * * Si 62 -0.02747 0.04758 0.02573 * * Si 63 0.00000 0.00000 -0.00212 * * Mn 1 0.00000 0.00000 -1.13202 * * Mn 2 0.00000 0.00000 0.81337 * * * ****************************************************************************** ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x -1.424518 0.000000 0.000000 * * y 0.000000 -1.424518 0.000000 * * z 0.000000 0.000000 -1.321573 * * * * Pressure: 1.3902 * * * ************************************************* BFGS: finished iteration 0 with enthalpy= -8.06582836E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 0.000000E+000 | 5.000000E-006 | eV | No | <-- BFGS | |F|max | 1.132025E+000 | 1.000000E-002 | eV/A | No | <-- BFGS | |dR|max | 0.000000E+000 | 5.000000E-004 | A | No | <-- BFGS | Smax | 1.424518E+000 | 2.000000E-002 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 1 ... ================================================================================ |
3楼2014-07-17 09:34:01
lzn_t
木虫 (小有名气)
- 应助: 5 (幼儿园)
- 金币: 3333.3
- 红花: 1
- 帖子: 196
- 在线: 296.5小时
- 虫号: 1101198
- 注册: 2010-09-17
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
|
接楼上 ================================================================================ Starting BFGS iteration 1 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.001883 | -8065.828360 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: starting iteration 1 with trial guess (lambda= 1.000000) -------------------------------------------------------------------------------- +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 643.7 MB 2324.7 MB | | Geometry minimisation requirements 463.7 MB 76.5 MB | | ----------------------------- | | Approx. total storage required per node 1107.4 MB 2401.2 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.8767180 0.0000000 6.2763571 0.4718850 0.0000000 0.3336960 -4.4383590 7.6874633 6.2763571 -0.2359425 0.4086644 0.3336960 -4.4383590 -7.6874633 6.2763571 -0.2359425 -0.4086644 0.3336960 Lattice parameters(A) Cell Angles a = 10.871466 alpha = 90.002619 b = 10.871466 beta = 90.002619 c = 10.871466 gamma = 90.002619 Current cell volume = 1284.885356 A**3 ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Si 1 -0.083319 0.166661 0.416676 x x Si 2 -0.333338 -0.083337 0.416667 x x Si 3 -0.208337 0.041672 0.291686 x x Si 4 -0.208350 0.291651 0.541676 x x Si 5 0.416676 -0.083319 0.166661 x x Si 6 0.416667 -0.333338 -0.083337 x x Si 7 0.291686 -0.208337 0.041672 x x Si 8 0.541676 -0.208350 0.291651 x x Si 9 0.166661 0.416676 -0.083319 x x Si 10 -0.083337 0.416667 -0.333338 x x Si 11 0.041672 0.291686 -0.208337 x x Si 12 0.291651 0.541676 -0.208350 x x Si 13 0.166661 -0.083319 0.416676 x x Si 14 -0.083337 -0.333338 0.416667 x x Si 15 0.041672 -0.208337 0.291686 x x Si 16 0.291651 -0.208350 0.541676 x x Si 17 -0.083319 0.416676 0.166661 x x Si 18 -0.333338 0.416667 -0.083337 x x Si 19 -0.208337 0.291686 0.041672 x x Si 20 -0.208350 0.541676 0.291651 x x Si 21 0.416676 0.166661 -0.083319 x x Si 22 0.416667 -0.083337 -0.333338 x x Si 23 0.291686 0.041672 -0.208337 x x Si 24 0.541676 0.291651 -0.208350 x x Si 25 -0.083332 -0.083332 0.166650 x x Si 26 -0.083319 -0.083319 0.666663 x x Si 27 0.166650 -0.083332 -0.083332 x x Si 28 0.666663 -0.083319 -0.083319 x x Si 29 -0.083332 0.166650 -0.083332 x x Si 30 -0.083319 0.666663 -0.083319 x x Si 31 -0.333348 0.166645 0.166645 x x Si 32 -0.458205 0.291549 0.291549 x x Si 33 -0.958312 0.291649 0.291649 x x Si 34 -0.333470 0.416830 0.416830 x x Si 35 0.166645 -0.333348 0.166645 x x Si 36 0.291549 -0.458205 0.291549 x x Si 37 0.291649 -0.958312 0.291649 x x Si 38 0.416830 -0.333470 0.416830 x x Si 39 0.166645 0.166645 -0.333348 x x Si 40 0.291549 0.291549 -0.458205 x x Si 41 0.291649 0.291649 -0.958312 x x Si 42 0.416830 0.416830 -0.333470 x x Si 43 -0.458308 0.041705 0.541692 x x Si 44 -0.583315 0.166641 0.416685 x x Si 45 -0.333333 0.166672 0.666667 x x Si 46 -0.208340 0.041661 0.791660 x x Si 47 0.541692 -0.458308 0.041705 x x Si 48 0.416685 -0.583315 0.166641 x x Si 49 0.666667 -0.333333 0.166672 x x Si 50 0.791660 -0.208340 0.041661 x x Si 51 0.041705 0.541692 -0.458308 x x Si 52 0.166641 0.416685 -0.583315 x x Si 53 0.166672 0.666667 -0.333333 x x Si 54 0.041661 0.791660 -0.208340 x x Si 55 -0.833339 0.166661 0.166661 x x Si 56 -0.333400 0.666600 0.666600 x x Si 57 -0.958334 0.041666 0.541662 x x Si 58 -0.208336 0.791664 0.541685 x x Si 59 0.541662 -0.958334 0.041666 x x Si 60 0.541685 -0.208336 0.791664 x x Si 61 0.041666 0.541662 -0.958334 x x Si 62 0.791664 0.541685 -0.208336 x x Si 63 -0.958334 0.041666 1.041666 x x Mn 1 -0.458537 0.541463 0.541463 x x Mn 2 -0.583187 0.416813 0.416813 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.06585715E+003 95301.87 <-- SCF 1 -8.06592885E+003 1.10305958E-003 95867.48 <-- SCF 2 -8.06593076E+003 2.93933243E-005 96778.75 <-- SCF 3 -8.06697904E+003 1.61274530E-002 98938.51 <-- SCF 4 -8.06595561E+003 -1.57450611E-002 100177.02 <-- SCF 5 -8.06585406E+003 -1.56239172E-003 102546.65 <-- SCF 6 -8.06587607E+003 3.38718077E-004 104705.63 <-- SCF 7 -8.06587601E+003 -9.41423779E-007 106899.27 <-- SCF 8 -8.06587614E+003 1.88916828E-006 108964.55 <-- SCF 9 -8.06587615E+003 2.95183170E-007 111066.38 <-- SCF 10 -8.06587615E+003 -1.08980481E-007 113290.20 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -8065.876147477 eV (energy not corrected for finite basis set) *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * Si 1 0.03273 -0.02681 0.03177 * * Si 2 -0.00619 -0.00995 -0.01370 * * Si 3 -0.03904 -0.03287 0.03512 * * Si 4 -0.03681 -0.05135 -0.03793 * * Si 5 0.00685 0.04175 0.03177 * * Si 6 0.01172 -0.00039 -0.01370 * * Si 7 0.04799 -0.01738 0.03512 * * Si 8 0.06287 -0.00620 -0.03793 * * Si 9 -0.03958 -0.01494 0.03177 * * Si 10 -0.00552 0.01034 -0.01370 * * Si 11 -0.00895 0.05024 0.03512 * * Si 12 -0.02607 0.05755 -0.03793 * * Si 13 -0.03958 0.01494 0.03177 * * Si 14 -0.00552 -0.01034 -0.01370 * * Si 15 -0.00895 -0.05024 0.03512 * * Si 16 -0.02607 -0.05755 -0.03793 * * Si 17 0.03273 0.02681 0.03177 * * Si 18 -0.00619 0.00995 -0.01370 * * Si 19 -0.03904 0.03287 0.03512 * * Si 20 -0.03681 0.05135 -0.03793 * * Si 21 0.00685 -0.04175 0.03177 * * Si 22 0.01172 0.00039 -0.01370 * * Si 23 0.04799 0.01738 0.03512 * * Si 24 0.06287 0.00620 -0.03793 * * Si 25 0.02159 0.03740 -0.02282 * * Si 26 0.02291 0.03969 0.04507 * * Si 27 -0.04319 0.00000 -0.02282 * * Si 28 -0.04583 0.00000 0.04507 * * Si 29 0.02159 -0.03740 -0.02282 * * Si 30 0.02291 -0.03969 0.04507 * * Si 31 0.03256 0.00000 -0.10841 * * Si 32 0.58427 0.00000 -0.17332 * * Si 33 0.09470 0.00000 -0.02484 * * Si 34 -0.74298 0.00000 0.32104 * * Si 35 -0.01628 0.02820 -0.10841 * * Si 36 -0.29214 0.50600 -0.17332 * * Si 37 -0.04735 0.08201 -0.02484 * * Si 38 0.37149 -0.64344 0.32104 * * Si 39 -0.01628 -0.02820 -0.10841 * * Si 40 -0.29214 -0.50600 -0.17332 * * Si 41 -0.04735 -0.08201 -0.02484 * * Si 42 0.37149 0.64344 0.32104 * * Si 43 -0.01488 0.02577 0.15460 * * Si 44 0.05257 -0.09106 0.02768 * * Si 45 -0.00530 0.00917 0.01223 * * Si 46 -0.00092 0.00159 -0.03373 * * Si 47 -0.01488 -0.02577 0.15460 * * Si 48 0.05257 0.09106 0.02768 * * Si 49 -0.00530 -0.00917 0.01223 * * Si 50 -0.00092 -0.00159 -0.03373 * * Si 51 0.02976 0.00000 0.15460 * * Si 52 -0.10514 0.00000 0.02768 * * Si 53 0.01059 0.00000 0.01223 * * Si 54 0.00184 0.00000 -0.03373 * * Si 55 0.00000 0.00000 -0.03110 * * Si 56 0.00000 0.00000 -0.36842 * * Si 57 0.00412 0.00713 -0.01373 * * Si 58 -0.02557 -0.04428 0.02486 * * Si 59 -0.00823 0.00000 -0.01373 * * Si 60 0.05113 0.00000 0.02486 * * Si 61 0.00412 -0.00713 -0.01373 * * Si 62 -0.02557 0.04428 0.02486 * * Si 63 0.00000 0.00000 -0.00341 * * Mn 1 0.00000 0.00000 -1.08826 * * Mn 2 0.00000 0.00000 0.77374 * * * ****************************************************************************** ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x -1.173442 0.000000 0.000000 * * y 0.000000 -1.173442 0.000000 * * z 0.000000 0.000000 -1.085324 * * * * Pressure: 1.1441 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.001883 | -8065.828360 | <-- min BFGS | trial step | 1.000000 | 0.001638 | -8065.876147 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: improving iteration 1 with line minimization (lambda= 7.681152) -------------------------------------------------------------------------------- +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 665.0 MB 2515.8 MB | | Geometry minimisation requirements 477.2 MB 77.9 MB | | ----------------------------- | | Approx. total storage required per node 1142.2 MB 2593.7 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 8.9329869 0.0000000 6.3132699 0.4689126 0.0000000 0.3317449 -4.4664934 7.7361936 6.3132699 -0.2344563 0.4060902 0.3317449 -4.4664934 -7.7361936 6.3132699 -0.2344563 -0.4060902 0.3317449 Lattice parameters(A) Cell Angles a = 10.938722 alpha = 90.019992 b = 10.938722 beta = 90.019992 c = 10.938722 gamma = 90.019992 Current cell volume = 1308.879404 A**3 ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x Si 1 -0.083223 0.166625 0.416736 x x Si 2 -0.333367 -0.083365 0.416667 x x Si 3 -0.208364 0.041704 0.291814 x x Si 4 -0.208459 0.291550 0.541738 x x Si 5 0.416736 -0.083223 0.166625 x x Si 6 0.416667 -0.333367 -0.083365 x x Si 7 0.291814 -0.208364 0.041704 x x Si 8 0.541738 -0.208459 0.291550 x x Si 9 0.166625 0.416736 -0.083223 x x Si 10 -0.083365 0.416667 -0.333367 x x Si 11 0.041704 0.291814 -0.208364 x x Si 12 0.291550 0.541738 -0.208459 x x Si 13 0.166625 -0.083223 0.416736 x x Si 14 -0.083365 -0.333367 0.416667 x x Si 15 0.041704 -0.208364 0.291814 x x Si 16 0.291550 -0.208459 0.541738 x x Si 17 -0.083223 0.416736 0.166625 x x Si 18 -0.333367 0.416667 -0.083365 x x Si 19 -0.208364 0.291814 0.041704 x x Si 20 -0.208459 0.541738 0.291550 x x Si 21 0.416736 0.166625 -0.083223 x x Si 22 0.416667 -0.083365 -0.333367 x x Si 23 0.291814 0.041704 -0.208364 x x Si 24 0.541738 0.291550 -0.208459 x x Si 25 -0.083322 -0.083322 0.166540 x x Si 26 -0.083223 -0.083223 0.666636 x x Si 27 0.166540 -0.083322 -0.083322 x x Si 28 0.666636 -0.083223 -0.083223 x x Si 29 -0.083322 0.166540 -0.083322 x x Si 30 -0.083223 0.666636 -0.083223 x x Si 31 -0.333447 0.166497 0.166497 x x Si 32 -0.457349 0.290764 0.290764 x x Si 33 -0.958171 0.291535 0.291535 x x Si 34 -0.334386 0.417924 0.417924 x x Si 35 0.166497 -0.333447 0.166497 x x Si 36 0.290764 -0.457349 0.290764 x x Si 37 0.291535 -0.958171 0.291535 x x Si 38 0.417924 -0.334386 0.417924 x x Si 39 0.166497 0.166497 -0.333447 x x Si 40 0.290764 0.290764 -0.457349 x x Si 41 0.291535 0.291535 -0.958171 x x Si 42 0.417924 0.417924 -0.334386 x x Si 43 -0.458142 0.041960 0.541858 x x Si 44 -0.583192 0.166473 0.416808 x x Si 45 -0.333334 0.166704 0.666666 x x Si 46 -0.208383 0.041622 0.791617 x x Si 47 0.541858 -0.458142 0.041960 x x Si 48 0.416808 -0.583192 0.166473 x x Si 49 0.666666 -0.333334 0.166704 x x Si 50 0.791617 -0.208383 0.041622 x x Si 51 0.041960 0.541858 -0.458142 x x Si 52 0.166473 0.416808 -0.583192 x x Si 53 0.166704 0.666666 -0.333334 x x Si 54 0.041622 0.791617 -0.208383 x x Si 55 -0.833376 0.166624 0.166624 x x Si 56 -0.333846 0.666154 0.666154 x x Si 57 -0.958341 0.041659 0.541627 x x Si 58 -0.208351 0.791649 0.541809 x x Si 59 0.541627 -0.958341 0.041659 x x Si 60 0.541809 -0.208351 0.791649 x x Si 61 0.041659 0.541627 -0.958341 x x Si 62 0.791649 0.541809 -0.208351 x x Si 63 -0.958336 0.041664 1.041664 x x Mn 1 -0.459896 0.540104 0.540104 x x Mn 2 -0.582210 0.417790 0.417790 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Energy gain Timer <-- SCF per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -8.06508793E+003 127710.61 <-- SCF 1 -8.07103289E+003 9.14608364E-002 128328.88 <-- SCF 2 -8.07109166E+003 9.04129867E-004 130569.22 <-- SCF 3 -8.13842419E+003 1.03588519E+000 132817.86 <-- SCF 4 -8.07696844E+003 -9.45473185E-001 135175.48 <-- SCF 5 -8.06949416E+003 -1.14988803E-001 137086.08 <-- SCF 6 -8.06607776E+003 -5.25600854E-002 138142.81 <-- SCF 7 -8.06668116E+003 9.28307449E-003 140099.97 <-- SCF 8 -8.06661014E+003 -1.09254695E-003 142611.17 <-- SCF 9 -8.06599519E+003 -9.46089497E-003 144680.33 <-- SCF 10 -8.06598454E+003 -1.63698515E-004 145861.03 <-- SCF 11 -8.06597964E+003 -7.55035702E-005 147958.48 <-- SCF 12 -8.06600871E+003 4.47313236E-004 149870.02 <-- SCF 13 -8.06600891E+003 3.11398054E-006 150905.88 <-- SCF 14 -8.06600870E+003 -3.32319268E-006 152053.94 <-- SCF 15 -8.06600766E+003 -1.59470006E-005 153853.91 <-- SCF 16 -8.06600785E+003 2.88797716E-006 155870.52 <-- SCF 17 -8.06600788E+003 5.06605430E-007 156794.42 <-- SCF 18 -8.06600789E+003 9.53854982E-008 158055.83 <-- SCF 19 -8.06600788E+003 -1.08897026E-007 159073.86 <-- SCF ------------------------------------------------------------------------ <-- SCF Final energy = -8066.007881940 eV (energy not corrected for finite basis set) *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * Si 1 0.01183 0.00009 0.01505 * * Si 2 -0.00056 -0.02177 0.00131 * * Si 3 -0.02590 -0.03087 0.02521 * * Si 4 -0.04487 0.00083 -0.02744 * * Si 5 -0.00600 0.01020 0.01505 * * Si 6 0.01913 0.01040 0.00131 * * Si 7 0.03968 -0.00699 0.02521 * * Si 8 0.02172 -0.03928 -0.02744 * * Si 9 -0.00583 -0.01029 0.01505 * * Si 10 -0.01857 0.01137 0.00131 * * Si 11 -0.01378 0.03786 0.02521 * * Si 12 0.02316 0.03845 -0.02744 * * Si 13 -0.00583 0.01029 0.01505 * * Si 14 -0.01857 -0.01137 0.00131 * * Si 15 -0.01378 -0.03786 0.02521 * * Si 16 0.02316 -0.03845 -0.02744 * * Si 17 0.01183 -0.00009 0.01505 * * Si 18 -0.00056 0.02177 0.00131 * * Si 19 -0.02590 0.03087 0.02521 * * Si 20 -0.04487 -0.00083 -0.02744 * * Si 21 -0.00600 -0.01020 0.01505 * * Si 22 0.01913 -0.01040 0.00131 * * Si 23 0.03968 0.00699 0.02521 * * Si 24 0.02172 0.03928 -0.02744 * * Si 25 0.01118 0.01937 -0.02104 * * Si 26 0.01002 0.01735 0.02243 * * Si 27 -0.02237 0.00000 -0.02104 * * Si 28 -0.02003 0.00000 0.02243 * * Si 29 0.01118 -0.01937 -0.02104 * * Si 30 0.01002 -0.01735 0.02243 * * Si 31 0.15026 0.00000 -0.09732 * * Si 32 0.20485 0.00000 -0.01409 * * Si 33 0.06254 0.00000 -0.01228 * * Si 34 -0.47511 0.00000 0.17283 * * Si 35 -0.07513 0.13013 -0.09732 * * Si 36 -0.10243 0.17741 -0.01409 * * Si 37 -0.03127 0.05416 -0.01228 * * Si 38 0.23755 -0.41146 0.17283 * * Si 39 -0.07513 -0.13013 -0.09732 * * Si 40 -0.10243 -0.17741 -0.01409 * * Si 41 -0.03127 -0.05416 -0.01228 * * Si 42 0.23755 0.41146 0.17283 * * Si 43 -0.01169 0.02025 0.08938 * * Si 44 0.01924 -0.03332 0.05916 * * Si 45 0.01000 -0.01732 0.03769 * * Si 46 -0.00160 0.00277 -0.02437 * * Si 47 -0.01169 -0.02025 0.08938 * * Si 48 0.01924 0.03332 0.05916 * * Si 49 0.01000 0.01732 0.03769 * * Si 50 -0.00160 -0.00277 -0.02437 * * Si 51 0.02338 0.00000 0.08938 * * Si 52 -0.03848 0.00000 0.05916 * * Si 53 -0.02000 0.00000 0.03769 * * Si 54 0.00320 0.00000 -0.02437 * * Si 55 0.00000 0.00000 -0.04207 * * Si 56 0.00000 0.00000 -0.39864 * * Si 57 0.00644 0.01115 -0.02370 * * Si 58 -0.02319 -0.04016 0.01195 * * Si 59 -0.01287 0.00000 -0.02370 * * Si 60 0.04637 0.00000 0.01195 * * Si 61 0.00644 -0.01115 -0.02370 * * Si 62 -0.02319 0.04016 0.01195 * * Si 63 0.00000 0.00000 0.00583 * * Mn 1 0.00000 0.00000 -0.73431 * * Mn 2 0.00000 0.00000 0.48246 * * * ****************************************************************************** ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x 0.574793 0.000000 0.000000 * * y 0.000000 0.574793 0.000000 * * z 0.000000 0.000000 0.574777 * * * * Pressure: -0.5748 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.001883 | -8065.828360 | <-- min BFGS | trial step | 1.000000 | 0.001638 | -8065.876147 | <-- min BFGS | line step | 7.681152 | -0.000067 | -8066.007883 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS BFGS: finished iteration 1 with enthalpy= -8.06600788E+003 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 2.761891E-003 | 5.000000E-006 | eV | No | <-- BFGS | |F|max | 7.343100E-001 | 1.000000E-002 | eV/A | No | <-- BFGS | |dR|max | 2.960099E-002 | 5.000000E-004 | A | No | <-- BFGS | Smax | 5.747931E-001 | 2.000000E-002 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 2 ... ================================================================================ |
4楼2014-07-17 09:36:18