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zhangchaozky铜虫 (正式写手)
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[求助]
做超晶胞掺杂计算 不收敛
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做超晶胞掺杂计算 不收敛 最近在做N掺杂SrTiO3的研究，采用MS4.4软件包中的castep模块，方法GGA+PBE。基本参数设置如下： *********************** Exchange-Correlation Parameters *********************** using functional : Perdew Burke Ernzerhof Divergence correction : off ************************* Pseudopotential Parameters ************************** pseudopotential representation : reciprocal space **************************** Basis Set Parameters ***************************** plane wave basis set cut-off : 340.0000 eV size of standard grid : 1.7500 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 : 319.0 net charge of system : 0.000 net spin of system : 1.000 number of up spins : 160.0 number of down spins : 159.0 treating system as spin-polarized number of bands : 193 ********************* Electronic Minimization Parameters ********************** Method: Treating system as metallic with density mixing treatment of electrons, and number of SD steps : 1 and number of CG steps : 4 total energy / atom convergence tol. : 0.1000E-04 eV eigen-energy convergence tolerance : 0.1000E-05 eV max force / atom convergence tol. : ignored convergence tolerance window : 3 cycles max. number of SCF cycles : 300 number of fixed-spin iterations : 6 smearing scheme : Gaussian smearing width : 0.1000 eV Fermi energy convergence tolerance : 0.1000E-06 eV ************************** Density Mixing Parameters ************************** density-mixing scheme : Pulay max. length of mixing history : 20 charge density mixing amplitude : 0.5000 spin density mixing amplitude : 2.000 cut-off energy for mixing : 1360. eV charge density mixing g-vector : 1.500 1/A spin density mixing g-vector : 1.500 1/A ********************** Geometry Optimization Parameters *********************** optimization method : BFGS variable cell method : fixed basis quality max. number of steps : 300 estimated bulk modulus : 500.0 GPa estimated line minimiser tolerance : 0.4000 with spin fully able to relax for all steps total energy convergence tolerance : 0.5000E-04 eV/atom max ionic |force| tolerance : 0.1000 eV/A max ionic |displacement| tolerance : 0.5000E-02 A max |stress component| tolerance : 0.2000 GPa convergence tolerance window : 2 steps backup results every : 5 steps ******************************************************************************* ------------------------------- k-Points For BZ Sampling ------------------------------- MP grid size for SCF calculation is 2 2 2 Number of kpoints used = 1 为什么每次都计算到一半，就终止了，没有计算结果也没有错误提示，望高手指点迷津，谢谢。其终止结果如下所示： Symmetry and Constraints ------------------------------- Number of symmetry operations = 16 There are no ionic constraints specified or generated for this cell 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 3 0 0 0 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 43.6 MB 7.4 MB | | Electronic energy minimisation requirements 28.7 MB 1.1 MB | | ----------------------------- | | Approx. total storage required per node 72.3 MB 8.5 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 330.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -2.60053449E+004 5.59698697E+001 7.21 <-- SCF 1 -2.93793250E+004 9.62995850E+000 8.43495029E+001 21.04 <-- SCF 2 -2.99411280E+004 4.80559335E+000 1.40450750E+001 34.46 <-- SCF 3 -2.99496702E+004 7.43486485E+000 2.13554713E-001 46.24 <-- SCF 4 -2.99134346E+004 7.76059190E+000 -9.05891104E-001 63.78 <-- SCF 5 -2.99031673E+004 8.22472161E+000 -2.56682577E-001 80.70 <-- SCF 6 -2.99020297E+004 7.30669175E+000 -2.84382538E-002 97.39 <-- SCF 7 -2.99020006E+004 7.31859925E+000 -7.27969855E-004 115.52 <-- SCF 8 -2.99020009E+004 7.36688666E+000 6.48284707E-006 133.16 <-- SCF 9 -2.99020052E+004 7.37832597E+000 1.08037375E-004 151.42 <-- SCF 10 -2.99020062E+004 7.38705348E+000 2.57636646E-005 166.61 <-- SCF 11 -2.99020066E+004 7.38816654E+000 9.88147022E-006 179.50 <-- SCF 12 -2.99020067E+004 7.38909013E+000 2.48739850E-006 191.52 <-- SCF 13 -2.99020067E+004 7.38930882E+000 2.80341119E-007 203.69 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 1.00000 2*Integrated |Spin Density| = 1.24078 Final energy, E = -29901.95298850 eV Final free energy (E-TS) = -29902.00673100 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -29901.97985975 eV Calculating total energy with cut-off of 335.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -2.99020067E+004 7.38899373E+000 220.31 <-- SCF 1 -2.99024043E+004 7.38741907E+000 9.93862355E-003 231.29 <-- SCF 2 -2.99024044E+004 7.38741903E+000 3.93625716E-006 245.49 <-- SCF 3 -2.99024044E+004 7.38910215E+000 -7.35651199E-007 262.50 <-- SCF 4 -2.99024045E+004 7.38963043E+000 1.24621162E-006 277.21 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 1.00000 2*Integrated |Spin Density| = 1.24073 Final energy, E = -29902.35071427 eV Final free energy (E-TS) = -29902.40445552 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -29902.37758490 eV Calculating total energy with cut-off of 340.000eV. ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -2.99024045E+004 7.38703568E+000 296.48 <-- SCF 1 -2.99026587E+004 7.38586829E+000 6.35649945E-003 308.07 <-- SCF 2 -2.99026588E+004 7.38586805E+000 2.08158657E-006 321.83 <-- SCF 3 -2.99026589E+004 7.38937052E+000 1.39972184E-006 335.09 <-- SCF 4 -2.99026589E+004 7.38970342E+000 8.53799517E-007 349.09 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 1.00000 2*Integrated |Spin Density| = 1.24022 Final energy, E = -29902.60514316 eV Final free energy (E-TS) = -29902.65889042 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -29902.63201679 eV For future reference: finite basis dEtot/dlog(Ecut) = -24.278186eV Total energy corrected for finite basis set = -29902.708278 eV +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 43.6 MB 7.4 MB | | Geometry minimisation requirements 39.7 MB 1.1 MB | | ----------------------------- | | Approx. total storage required per node 83.3 MB 8.5 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * N 1 0.00000 0.00000 0.00000 * * O 1 0.01827 0.00000 -0.01528 * * O 2 -0.01827 0.00000 -0.01528 * * O 3 0.00000 0.01827 -0.01528 * * O 4 0.00000 -0.01827 -0.01528 * * O 5 -0.01827 0.00000 0.01528 * * O 6 0.01827 0.00000 0.01528 * * O 7 0.00000 0.01827 0.01528 * * O 8 0.00000 -0.01827 0.01528 * * O 9 0.00000 0.21840 -0.01698 * * O 10 0.00000 -0.21840 -0.01698 * * O 11 -0.21840 0.00000 -0.01698 * * O 12 0.21840 0.00000 -0.01698 * * O 13 0.00000 0.21840 0.01698 * * O 14 0.00000 -0.21840 0.01698 * * O 15 0.21840 0.00000 0.01698 * * O 16 -0.21840 0.00000 0.01698 * * O 17 0.00000 0.00000 0.00000 * * O 18 0.00000 0.00000 0.00000 * * O 19 0.00000 0.00000 0.00000 * * O 20 0.00000 0.00000 0.00000 * * O 21 0.00000 0.00000 0.00000 * * O 22 0.00000 0.00000 0.00000 * * O 23 0.00000 0.00000 0.00000 * * Ti 1 0.00000 0.00000 0.09585 * * Ti 2 0.00000 0.00000 0.09585 * * Ti 3 0.00000 0.00000 -0.09585 * * Ti 4 0.00000 0.00000 -0.09585 * * Ti 5 0.00000 0.00000 0.01951 * * Ti 6 0.00000 0.00000 -0.01951 * * Ti 7 0.00000 0.00000 -0.10682 * * Ti 8 0.00000 0.00000 0.10682 * * Sr 1 0.07328 -0.07328 0.00000 * * Sr 2 -0.07328 0.07328 0.00000 * * Sr 3 0.07328 0.07328 0.00000 * * Sr 4 -0.07328 -0.07328 0.00000 * * Sr 5 0.05687 -0.05687 0.00000 * * Sr 6 -0.05687 0.05687 0.00000 * * Sr 7 0.05687 0.05687 0.00000 * * Sr 8 -0.05687 -0.05687 0.00000 * * * ****************************************************************************** ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x -6.103468 0.000000 0.000000 * * y 0.000000 -6.103468 0.000000 * * z 0.000000 0.000000 -6.813947 * * * * Pressure: 6.3403 * * * ************************************************* BFGS: finished iteration 0 with enthalpy= -2.99027083E+004 eV +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | Parameter | value | tolerance | units | OK? | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS | dE/ion | 0.000000E+000 | 5.000000E-005 | eV | No | <-- BFGS | |F|max | 2.190545E-001 | 1.000000E-001 | eV/A | No | <-- BFGS | |dR|max | 0.000000E+000 | 5.000000E-003 | A | No | <-- BFGS | Smax | 6.813947E+000 | 2.000000E-001 | GPa | No | <-- BFGS +-----------+-----------------+-----------------+------------+-----+ <-- BFGS ================================================================================ Starting BFGS iteration 1 ... ================================================================================ +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.008860 | -29902.708278 | <-- 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 43.7 MB 7.4 MB | | Geometry minimisation requirements 39.8 MB 1.2 MB | | ----------------------------- | | Approx. total storage required per node 83.5 MB 8.5 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.8417787 0.0000000 0.0000000 0.8012449 0.0000000 0.0000000 0.0000000 7.8417787 0.0000000 0.0000000 0.8012449 0.0000000 0.0000000 0.0000000 7.8454780 0.0000000 0.0000000 0.8008671 Lattice parameters(A) Cell Angles a = 7.841779 alpha = 90.000000 b = 7.841779 beta = 90.000000 c = 7.845478 gamma = 90.000000 Current cell volume = 482.445847 A**3 ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x N 1 0.500000 0.500000 0.500000 x x O 1 0.250006 0.000000 0.249995 x x O 2 -0.250006 0.000000 0.249995 x x O 3 0.000000 0.250006 0.249995 x x O 4 0.000000 -0.250006 0.249995 x x O 5 -0.250006 0.000000 -0.249995 x x O 6 0.250006 0.000000 -0.249995 x x O 7 0.000000 0.250006 -0.249995 x x O 8 0.000000 -0.250006 -0.249995 x x O 9 0.500000 -0.249925 0.249994 x x O 10 -0.500000 0.249925 0.249994 x x O 11 0.249925 0.500000 0.249994 x x O 12 -0.249925 -0.500000 0.249994 x x O 13 -0.500000 -0.249925 -0.249994 x x O 14 0.500000 0.249925 -0.249994 x x O 15 -0.249925 0.500000 -0.249994 x x O 16 0.249925 -0.500000 -0.249994 x x O 17 0.500000 0.000000 0.000000 x x O 18 0.000000 0.500000 0.000000 x x O 19 1.000000 0.000000 0.000000 x x O 20 0.500000 0.500000 0.000000 x x O 21 0.500000 0.000000 0.500000 x x O 22 0.000000 0.500000 0.500000 x x O 23 1.000000 0.000000 0.500000 x x Ti 1 0.500000 0.000000 0.250033 x x Ti 2 0.000000 0.500000 0.250033 x x Ti 3 -0.500000 0.000000 -0.250033 x x Ti 4 0.000000 0.500000 -0.250033 x x Ti 5 1.000000 0.000000 0.250007 x x Ti 6 -1.000000 0.000000 -0.250007 x x Ti 7 0.500000 0.500000 0.249964 x x Ti 8 -0.500000 0.500000 -0.249964 x x Sr 1 0.250025 -0.250025 0.000000 x x Sr 2 -0.250025 0.250025 0.000000 x x Sr 3 0.250025 0.250025 0.000000 x x Sr 4 -0.250025 -0.250025 0.000000 x x Sr 5 0.250019 -0.250019 0.500000 x x Sr 6 -0.250019 0.250019 0.500000 x x Sr 7 0.250019 0.250019 0.500000 x x Sr 8 -0.250019 -0.250019 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx ------------------------------------------------------------------------ <-- SCF SCF loop Energy Fermi Energy gain Timer <-- SCF energy per atom (sec) <-- SCF ------------------------------------------------------------------------ <-- SCF Initial -2.99018611E+004 7.09542056E+000 392.25 <-- SCF 1 -2.99035426E+004 7.09051287E+000 4.20380082E-002 408.79 <-- SCF 2 -2.99035573E+004 7.09043418E+000 3.68382676E-004 443.42 <-- SCF 3 -2.99029220E+004 7.16839690E+000 -1.58838697E-002 481.07 <-- SCF 4 -2.99029051E+004 7.29107618E+000 -4.22104269E-004 513.18 <-- SCF 5 -2.99028978E+004 7.25279094E+000 -1.81652603E-004 550.08 <-- SCF 6 -2.99028971E+004 7.24504599E+000 -1.75720225E-005 580.52 <-- SCF 7 -2.99028969E+004 7.24884836E+000 -4.52209048E-006 605.22 <-- SCF 8 -2.99028969E+004 7.24982314E+000 -1.52868607E-007 624.28 <-- SCF ------------------------------------------------------------------------ <-- SCF 2*Integrated Spin Density = 1.00000 2*Integrated |Spin Density| = 1.24759 Final energy, E = -29902.84310271 eV Final free energy (E-TS) = -29902.89692478 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -29902.87001374 eV *********************************** Forces *********************************** * * * Cartesian components (eV/A) * * -------------------------------------------------------------------------- * * x y z * * * * N 1 0.00000 0.00000 0.00000 * * O 1 0.01559 0.00000 -0.01571 * * O 2 -0.01559 0.00000 -0.01571 * * O 3 0.00000 0.01559 -0.01571 * * O 4 0.00000 -0.01559 -0.01571 * * O 5 -0.01559 0.00000 0.01571 * * O 6 0.01559 0.00000 0.01571 * * O 7 0.00000 0.01559 0.01571 * * O 8 0.00000 -0.01559 0.01571 * * O 9 0.00000 0.19776 -0.01850 * * O 10 0.00000 -0.19776 -0.01850 * * O 11 -0.19776 0.00000 -0.01850 * * O 12 0.19776 0.00000 -0.01850 * * O 13 0.00000 0.19776 0.01850 * * O 14 0.00000 -0.19776 0.01850 * * O 15 0.19776 0.00000 0.01850 * * O 16 -0.19776 0.00000 0.01850 * * O 17 0.00000 0.00000 0.00000 * * O 18 0.00000 0.00000 0.00000 * * O 19 0.00000 0.00000 0.00000 * * O 20 0.00000 0.00000 0.00000 * * O 21 0.00000 0.00000 0.00000 * * O 22 0.00000 0.00000 0.00000 * * O 23 0.00000 0.00000 0.00000 * * Ti 1 0.00000 0.00000 0.08551 * * Ti 2 0.00000 0.00000 0.08551 * * Ti 3 0.00000 0.00000 -0.08551 * * Ti 4 0.00000 0.00000 -0.08551 * * Ti 5 0.00000 0.00000 0.01538 * * Ti 6 0.00000 0.00000 -0.01538 * * Ti 7 0.00000 0.00000 -0.08245 * * Ti 8 0.00000 0.00000 0.08245 * * Sr 1 0.07486 -0.07486 0.00000 * * Sr 2 -0.07486 0.07486 0.00000 * * Sr 3 0.07486 0.07486 0.00000 * * Sr 4 -0.07486 -0.07486 0.00000 * * Sr 5 0.06283 -0.06283 0.00000 * * Sr 6 -0.06283 0.06283 0.00000 * * Sr 7 0.06283 0.06283 0.00000 * * Sr 8 -0.06283 -0.06283 0.00000 * * * ****************************************************************************** ***************** Stress Tensor ***************** * * * Cartesian components (GPa) * * --------------------------------------------- * * x y z * * * * x -4.060000 0.000000 0.000000 * * y 0.000000 -4.060000 0.000000 * * z 0.000000 0.000000 -4.592869 * * * * Pressure: 4.2376 * * * ************************************************* +------------+-------------+-------------+-----------------+ <-- min BFGS | Step | lambda | F.delta | enthalpy | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS | previous | 0.000000 | 0.008860 | -29902.708278 | <-- min BFGS | trial step | 1.000000 | 0.005987 | -29902.866366 | <-- min BFGS +------------+-------------+-------------+-----------------+ <-- min BFGS -------------------------------------------------------------------------------- BFGS: improving iteration 1 with line minimization (lambda= 3.083199) -------------------------------------------------------------------------------- +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+ | Memory Disk | | Model and support data 43.7 MB 7.4 MB | | Geometry minimisation requirements 39.8 MB 1.2 MB | | ----------------------------- | | Approx. total storage required per node 83.6 MB 8.6 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | +-----------------------------------------------------------------------------+ ------------------------------- Unit Cell ------------------------------- Real Lattice(A) Reciprocal Lattice(1/A) 7.9079801 0.0000000 0.0000000 0.7945373 0.0000000 0.0000000 0.0000000 7.9079801 0.0000000 0.0000000 0.7945373 0.0000000 0.0000000 0.0000000 7.9193856 0.0000000 0.0000000 0.7933930 Lattice parameters(A) Cell Angles a = 7.907980 alpha = 90.000000 b = 7.907980 beta = 90.000000 c = 7.919386 gamma = 90.000000 Current cell volume = 495.247880 A**3 ------------------------------- Cell Contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x Element Atom Fractional coordinates of atoms x x Number u v w x x----------------------------------------------------------x x N 1 0.500000 0.500000 0.500000 x x O 1 0.250019 0.000000 0.249984 x x O 2 -0.250019 0.000000 0.249984 x x O 3 0.000000 0.250019 0.249984 x x O 4 0.000000 -0.250019 0.249984 x x O 5 -0.250019 0.000000 -0.249984 x x O 6 0.250019 0.000000 -0.249984 x x O 7 0.000000 0.250019 -0.249984 x x O 8 0.000000 -0.250019 -0.249984 x x O 9 0.500000 -0.249770 0.249982 x x O 10 -0.500000 0.249770 0.249982 x x O 11 0.249770 0.500000 0.249982 x x O 12 -0.249770 -0.500000 0.249982 x x O 13 -0.500000 -0.249770 -0.249982 x x O 14 0.500000 0.249770 -0.249982 x x O 15 -0.249770 0.500000 -0.249982 x x O 16 0.249770 -0.500000 -0.249982 x x O 17 0.500000 0.000000 0.000000 x x O 18 0.000000 0.500000 0.000000 x x O 19 1.000000 0.000000 0.000000 x x O 20 0.500000 0.500000 0.000000 x x O 21 0.500000 0.000000 0.500000 x x O 22 0.000000 0.500000 0.500000 x x O 23 1.000000 0.000000 0.500000 x x Ti 1 0.500000 0.000000 0.250101 x x Ti 2 0.000000 0.500000 0.250101 x x Ti 3 -0.500000 0.000000 -0.250101 x x Ti 4 0.000000 0.500000 -0.250101 x x Ti 5 1.000000 0.000000 0.250021 x x Ti 6 -1.000000 0.000000 -0.250021 x x Ti 7 0.500000 0.500000 0.249888 x x Ti 8 -0.500000 0.500000 -0.249888 x x Sr 1 0.250077 -0.250077 0.000000 x x Sr 2 -0.250077 0.250077 0.000000 x x Sr 3 0.250077 0.250077 0.000000 x x Sr 4 -0.250077 -0.250077 0.000000 x x Sr 5 0.250060 -0.250060 0.500000 x x Sr 6 -0.250060 0.250060 0.500000 x x Sr 7 0.250060 0.250060 0.500000 x x Sr 8 -0.250060 -0.250060 0.500000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx 为什么每次都计算到一半，就终止了，没有计算结果也没有错误提示。这些参数是从文献中获得的，为啥自己算不出结果呢？望高手指点迷津，谢谢。急！！！ |
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