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zhangchaozky

铜虫 (正式写手)

应助: 0 (幼儿园)
金币: 2709.4
帖子: 463
在线: 180.5小时
虫号: 1189623
注册: 2011-01-14
专业: 无机材料化学

[求助] 做超晶胞掺杂计算不收敛

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
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                         :  1668.    cm-1
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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1楼 2012-03-14 08:45:25

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zyxme

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感谢参与，应助指数 +1
uuv2010: 非应助贴，请选择‘不应助’ 2012-03-14 09:23:52
fzx2008(应助指数-1): 2012-03-14 12:51:33

得弄这么多数据呀，学习一下

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2楼2012-03-14 08:56:45

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尚武精神

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贺仪(金币+1): 谢谢参与讨论 2012-03-14 11:15:45
zhangchaozky: 金币+1 2012-03-15 16:38:17

你的模型建构没问题吧？是用N替代O吗？另外导出文件中有这样一句话Method: Treating system as metallic with density mixing treatment of electrons
你算得体系是否属于金属体系呢？

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寻常岂及他人力，自得天机自然成。

3楼2012-03-14 10:56:45

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fzx2008(金币+1): 鼓励交流 2012-03-14 12:51:54
zhangchaozky: 金币+1 2012-03-15 16:38:08

换个函数试下PW91 另外把收敛循环增加到200

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4楼2012-03-14 12:12:35

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fzx2008(金币+1): 鼓励交流 2012-03-14 12:52:06
zhangchaozky: 金币+1 2012-03-15 16:38:01

参数设置没有什么绝对性，你可试试不同参数设置

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5楼2012-03-14 12:20:04

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楼: Originally posted by 尚武精神 at 2012-03-14 10:56:45:
你的模型建构没问题吧？是用N替代O吗？另外导出文件中有这样一句话Method: Treating system as metallic with density mixing treatment of electrons
你算得体系是否属于金属体系呢？

SrTiO3是半导体

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6楼2012-03-14 14:04:23

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