【求助】求助 castep计算
我刚接触MS计算，用castep中进行几何优化和能带计算时，出现错误，最后给出：
Warning: electronic minimisation did not converge when finding ground state.
不知道要调试哪个参数，请高手指导，谢谢。
如能根据文件信息给出相应的指导解释信息，则不甚感激。
具体文档为
Pseudo atomic calculation performed for B 2s2 2p1
Converged in 16 iterations to a total energy of -70.4905 eV
Pseudo atomic calculation performed for O 2s2 2p4
Converged in 25 iterations to a total energy of -429.5309 eV
Pseudo atomic calculation performed for Y 4d1 5s2
Converged in 17 iterations to a total energy of -188.5056 eV
Calculation parallelised over 1 nodes.
K-points are distributed over 1 groups, each containing 1 nodes.
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : YBO3.check
type of calculation : geometry optimization
stress calculation : on
density difference calculation : off
electron localisation func (ELF) calculation : off
unlimited duration calculation
timing information : on
memory usage estimate : on
write final potential to formatted file : off
write final density to formatted file : off
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
wavefunctions paging : none
random number generator seed : randomised (191520921)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
Divergence correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
**************************** Basis Set Parameters *****************************
basis set accuracy : FINE
plane wave basis set cut-off : 340.0000 eV
size of standard grid : 2.0000
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 : 135.0
net charge of system : 0.000
net spin of system : 1.000
number of up spins : 68.00
number of down spins : 67.00
treating system as spin-polarized
number of bands : 68
********************* 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. : 0.1000E-05 eV
eigen-energy convergence tolerance : 0.4265E-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
spin density mixing amplitude : 2.000
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 : 100
estimated bulk modulus : 500.0 GPa
estimated <frequency> : 1668. cm-1
line minimiser tolerance : 0.4000
with spin fully able to relax for all steps
total energy convergence tolerance : 0.1000E-04 eV/atom
max ionic |force| tolerance : 0.3000E-01 eV/A
max ionic |displacement| tolerance : 0.1000E-02 A
max |stress component| tolerance : 0.5000E-01 GPa
convergence tolerance window : 2 steps
backup results every : 5 steps
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
3.2701119 -1.8880000 0.0000000 1.9213976 0.0000000 0.0000000
0.0000000 3.7760000 0.0000000 0.9606988 1.6639791 0.0000000
0.0000000 0.0000000 8.8059998 0.0000000 0.0000000 0.7135119
Lattice parameters(A) Cell Angles
a = 3.776000 alpha = 90.000000
b = 3.776000 beta = 90.000000
c = 8.806000 gamma = 120.000000
Current cell volume = 108.735981 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 29
Total number of species in cell = 3
Max number of any one species = 16
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x B 1 0.586000 0.435000 0.250000 x
x B 2 -0.435000 0.151000 0.250000 x
x B 3 -0.151000 -0.586000 0.250000 x
x B 4 -0.586000 -0.435000 0.250000 x
x B 5 0.435000 -0.151000 0.250000 x
x B 6 0.151000 0.586000 0.250000 x
x B 7 -0.586000 -0.435000 -0.250000 x
x B 8 0.435000 -0.151000 -0.250000 x
x B 9 0.151000 0.586000 -0.250000 x
x B 10 0.586000 0.435000 -0.250000 x
x B 11 -0.435000 0.151000 -0.250000 x
x B 12 -0.151000 -0.586000 -0.250000 x
x O 1 0.774000 0.881000 0.250000 x
x O 2 -0.881000 -0.107000 0.250000 x
x O 3 0.107000 -0.774000 0.250000 x
x O 4 -0.774000 -0.881000 0.250000 x
x O 5 0.881000 0.107000 0.250000 x
x O 6 -0.107000 0.774000 0.250000 x
x O 7 -0.774000 -0.881000 -0.250000 x
x O 8 0.881000 0.107000 -0.250000 x
x O 9 -0.107000 0.774000 -0.250000 x
x O 10 0.774000 0.881000 -0.250000 x
x O 11 -0.881000 -0.107000 -0.250000 x
x O 12 0.107000 -0.774000 -0.250000 x
x O 13 0.666667 0.333333 0.110300 x
x O 14 -0.666667 -0.333333 0.110300 x
x O 15 -0.666667 -0.333333 -0.110300 x
x O 16 0.666667 0.333333 -0.110300 x
x Y 1 0.000000 0.000000 0.000000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
B 10.8100004
O 15.9989996
Y 88.9059982
Electric Quadrupole Moment (Barn)
B 0.0405900 Isotope 11
O -0.0255800 Isotope 17
Y 1.0000000 No Isotope Defined
Files used for pseudopotentials:
B B_00PBE.usp
O O_00PBE.usp
Y Y_00PBE.uspcc
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 8 8 4
Number of kpoints used = 24
返回小木虫查看更多
京公网安备 11010802022153号
+++++++++++++++++++++++++++++++++++++++++++++++++++++++
+ Number Fractional coordinates Weight +
+-----------------------------------------------------+
+ 1 -0.500000 -0.500000 0.375000 0.0234375 +
+ 2 -0.500000 -0.500000 0.125000 0.0234375 +
+ 3 -0.500000 0.375000 0.375000 0.0468750 +
+ 4 -0.500000 0.375000 0.125000 0.0468750 +
+ 5 -0.500000 0.250000 0.375000 0.0468750 +
+ 6 -0.500000 0.250000 0.125000 0.0468750 +
+ 7 -0.500000 0.125000 0.375000 0.0468750 +
+ 8 -0.500000 0.125000 0.125000 0.0468750 +
+ 9 0.375000 0.375000 0.375000 0.0468750 +
+ 10 0.375000 0.375000 0.125000 0.0468750 +
+ 11 0.375000 0.000000 0.375000 0.0468750 +
+ 12 0.375000 0.000000 0.125000 0.0468750 +
+ 13 0.375000 -0.125000 0.375000 0.0468750 +
+ 14 0.375000 -0.125000 0.125000 0.0468750 +
+ 15 0.375000 -0.250000 0.375000 0.0468750 +
+ 16 0.375000 -0.250000 0.125000 0.0468750 +
+ 17 0.250000 0.000000 0.375000 0.0468750 +
+ 18 0.250000 0.000000 0.125000 0.0468750 +
+ 19 0.250000 -0.125000 0.375000 0.0468750 +
+ 20 0.250000 -0.125000 0.125000 0.0468750 +
+ 21 0.125000 0.000000 0.375000 0.0468750 +
+ 22 0.125000 0.000000 0.125000 0.0468750 +
+ 23 0.000000 0.000000 0.375000 0.0078125 +
+ 24 0.000000 0.000000 0.125000 0.0078125 +
+++++++++++++++++++++++++++++++++++++++++++++++++++++++
-------------------------------
Symmetry and Constraints
-------------------------------
Number of symmetry operations = 12
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 151.0 MB 46.5 MB |
| Electronic energy minimisation requirements 161.5 MB 77.8 MB |
| ----------------------------- |
| Approx. total storage required per node 312.5 MB 124.3 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 Energy gain Timer <-- SCF
per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -9.10286891E+003 45.62 <-- SCF
1 -6.66293216E+003 -8.41357498E+001 235.17 <-- SCF
2 -7.11579733E+003 1.56160402E+001 417.03 <-- SCF
3 -7.15753959E+003 1.43938839E+000 596.89 <-- SCF
4 -7.01246395E+003 -5.00260821E+000 774.70 <-- SCF
5 -7.01885862E+003 2.20505834E-001 962.53 <-- SCF
6 -7.00860923E+003 -3.53427175E-001 1133.80 <-- SCF
7 -7.00929065E+003 2.34970705E-002 1345.50 <-- SCF
8 -7.00998993E+003 2.41133087E-002 1535.52 <-- SCF
9 -7.01033041E+003 1.17405393E-002 1703.94 <-- SCF
10 -7.01052071E+003 6.56216742E-003 1902.80 <-- SCF
11 -7.01065403E+003 4.59707771E-003 2081.75 <-- SCF
12 -7.01074073E+003 2.98986228E-003 2262.48 <-- SCF
13 -7.01080628E+003 2.26018798E-003 2431.38 <-- SCF
14 -7.01085693E+003 1.74652255E-003 2593.30 <-- SCF
15 -7.01089779E+003 1.40897494E-003 2740.36 <-- SCF
16 -7.01093069E+003 1.13433327E-003 2865.94 <-- SCF
17 -7.01095521E+003 8.45707476E-004 2988.97 <-- SCF
18 -7.01097373E+003 6.38438975E-004 3145.34 <-- SCF
19 -7.01098781E+003 4.85720085E-004 3266.78 <-- SCF
20 -7.01100344E+003 5.38874827E-004 3377.03 <-- SCF
21 -7.01101447E+003 3.80397647E-004 3496.84 <-- SCF
22 -7.01102386E+003 3.23756322E-004 3606.06 <-- SCF
23 -7.01103087E+003 2.41768768E-004 3714.78 <-- SCF
24 -7.01103720E+003 2.18327030E-004 3823.12 <-- SCF
25 -7.01104230E+003 1.75674318E-004 3931.91 <-- SCF
26 -7.01104725E+003 1.70771680E-004 4039.83 <-- SCF
27 -7.01105090E+003 1.25736904E-004 4143.66 <-- SCF
28 -7.01105329E+003 8.24207634E-005 4256.11 <-- SCF
29 -7.01105728E+003 1.37751844E-004 4357.19 <-- SCF
30 -7.01105981E+003 8.72716620E-005 4461.56 <-- SCF
31 -7.01106081E+003 3.45616817E-005 4603.47 <-- SCF
32 -7.01106287E+003 7.10806756E-005 4705.59 <-- SCF
33 -7.01106507E+003 7.56342336E-005 4807.19 <-- SCF
34 -7.01106665E+003 5.43978019E-005 4908.48 <-- SCF
35 -7.01106794E+003 4.45092718E-005 5010.03 <-- SCF
36 -7.01106934E+003 4.85116963E-005 5111.55 <-- SCF
37 -7.01106933E+003 -3.50947079E-007 5254.16 <-- SCF
38 -7.01107104E+003 5.90036075E-005 5367.69 <-- SCF
39 -7.01107279E+003 6.00344746E-005 5511.59 <-- SCF
40 -7.01107407E+003 4.42280654E-005 5624.23 <-- SCF
41 -7.01107956E+003 1.89320093E-004 5776.34 <-- SCF
42 -7.01107876E+003 -2.74990240E-005 5911.95 <-- SCF
43 -7.01107481E+003 -1.36359855E-004 6061.81 <-- SCF
44 -7.01107277E+003 -7.01704320E-005 6227.05 <-- SCF
45 -7.01107347E+003 2.40025092E-005 6348.06 <-- SCF
46 -7.01107392E+003 1.57747142E-005 6457.36 <-- SCF
47 -7.01107336E+003 -1.93832486E-005 6615.16 <-- SCF
48 -7.01107388E+003 1.77392068E-005 6754.14 <-- SCF
49 -7.01107371E+003 -5.89427380E-006 6879.02 <-- SCF
50 -7.01107411E+003 1.40506792E-005 7009.84 <-- SCF
51 -7.01107419E+003 2.69228241E-006 7113.77 <-- SCF
52 -7.01107444E+003 8.52183683E-006 7223.17 <-- SCF
53 -7.01107459E+003 5.07447892E-006 7322.00 <-- SCF
54 -7.01107508E+003 1.70652651E-005 7458.31 <-- SCF
55 -7.01107555E+003 1.60382783E-005 7588.22 <-- SCF
56 -7.01107553E+003 -5.10541105E-007 7701.38 <-- SCF
57 -7.01107566E+003 4.60928297E-006 7853.86 <-- SCF
58 -7.01107575E+003 3.10149081E-006 7956.50 <-- SCF
59 -7.01107584E+003 3.02548943E-006 8056.84 <-- SCF
60 -7.01107587E+003 1.06943907E-006 8154.50 <-- SCF
61 -7.01107592E+003 1.69157817E-006 8258.56 <-- SCF
62 -7.01107597E+003 1.62213101E-006 8354.14 <-- SCF
63 -7.01107600E+003 1.12167784E-006 8449.02 <-- SCF
64 -7.01107603E+003 9.69459383E-007 8543.20 <-- SCF
65 -7.01107606E+003 9.61220336E-007 8637.39 <-- SCF
66 -7.01107608E+003 8.53643835E-007 8731.75 <-- SCF
67 -7.01107611E+003 7.99452380E-007 8825.88 <-- SCF
68 -7.01107613E+003 7.61798863E-007 8919.78 <-- SCF
69 -7.01107615E+003 7.92043478E-007 9013.70 <-- SCF
70 -7.01107617E+003 6.84466870E-007 9107.50 <-- SCF
71 -7.01107619E+003 5.47413494E-007 9201.16 <-- SCF
72 -7.01107620E+003 5.86851791E-007 9294.56 <-- SCF
73 -7.01107622E+003 5.30600654E-007 9387.84 <-- SCF
74 -7.01107623E+003 4.64579523E-007 9481.30 <-- SCF
------------------------------------------------------------------------ <-- SCF
2*Integrated Spin Density = 1.00000
2*Integrated |Spin Density| = 1.00011
Final energy = -7011.076232889 eV
(energy not corrected for finite basis set)，
Calculating total energy with cut-off of 335.000eV.
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Energy gain Timer <-- SCF
per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -7.01107598E+003 9566.11 <-- SCF
1 -7.01175004E+003 2.32436370E-002 9684.00 <-- SCF
2 -7.01175222E+003 7.52849510E-005 9872.09 <-- SCF
3 -7.01175183E+003 -1.35934602E-005 10036.98 <-- SCF
4 -7.01175190E+003 2.23937015E-006 10142.73 <-- SCF
5 -7.01175194E+003 1.66945771E-006 10243.97 <-- SCF
6 -7.01175196E+003 6.90644368E-007 10343.73 <-- SCF
7 -7.01175199E+003 7.40993015E-007 10442.36 <-- SCF
8 -7.01175200E+003 6.01165502E-007 10541.02 <-- SCF
9 -7.01175202E+003 5.86144696E-007 10640.20 <-- SCF
10 -7.01175204E+003 5.66237426E-007 10736.45 <-- SCF
11 -7.01175205E+003 6.46820020E-007 10832.81 <-- SCF
12 -7.01175207E+003 6.14601917E-007 10929.22 <-- SCF
13 -7.01175209E+003 7.18700865E-007 11025.72 <-- SCF
14 -7.01175211E+003 6.70371523E-007 11121.25 <-- SCF
15 -7.01175213E+003 6.49329071E-007 11217.12 <-- SCF
16 -7.01175216E+003 8.68254529E-007 11312.20 <-- SCF
17 -7.01175217E+003 5.22915944E-007 11408.53 <-- SCF
18 -7.01175218E+003 4.36342959E-007 11504.78 <-- SCF
------------------------------------------------------------------------ <-- SCF
2*Integrated Spin Density = 1.00000
2*Integrated |Spin Density| = 1.00012
Final energy = -7011.752184918 eV
(energy not corrected for finite basis set)
Calculating total energy with cut-off of 340.000eV.
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Energy gain Timer <-- SCF
per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -7.01175192E+003 11591.03 <-- SCF
1 -7.01237403E+003 2.14519724E-002 11710.61 <-- SCF
2 -7.01237600E+003 6.81076852E-005 11900.19 <-- SCF
3 -7.01237572E+003 -9.83028059E-006 12061.88 <-- SCF
4 -7.01237578E+003 2.16800369E-006 12167.39 <-- SCF
5 -7.01237582E+003 1.31018470E-006 12267.97 <-- SCF
6 -7.01237584E+003 5.24908313E-007 12366.80 <-- SCF
7 -7.01237585E+003 6.25135917E-007 12465.06 <-- SCF
8 -7.01237587E+003 5.04078358E-007 12563.27 <-- SCF
9 -7.01237588E+003 3.56626565E-007 12661.45 <-- SCF
------------------------------------------------------------------------ <-- SCF
2*Integrated Spin Density = 1.00000
2*Integrated |Spin Density| = 1.00012
Final energy = -7012.375879061 eV
(energy not corrected for finite basis set)
For future reference: finite basis dEtot/dlog(Ecut) = -42.876430eV
Total energy corrected for finite basis set = -7012.366734 eV
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
| Memory Disk |
| Model and support data 151.0 MB 46.5 MB |
| Geometry minimisation requirements 275.8 MB 77.8 MB |
| ----------------------------- |
| Approx. total storage required per node 426.8 MB 124.3 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
*********************************** Forces ***********************************
* *
* Cartesian components (eV/A) *
* -------------------------------------------------------------------------- *
* x y z *
* *
* B 1 0.51898 5.17472 8.96553 *
* B 2 -4.74093 -2.13790 8.96553 *
* B 3 4.22194 -3.03681 8.96553 *
* B 4 -0.51898 -5.17472 8.96553 *
* B 5 4.74093 2.13790 8.96553 *
* B 6 -4.22194 3.03681 8.96553 *
* B 7 -0.51898 -5.17472 -8.96553 *
* B 8 4.74093 2.13790 -8.96553 *
* B 9 -4.22194 3.03681 -8.96553 *
* B 10 0.51898 5.17472 -8.96553 *
* B 11 -4.74093 -2.13790 -8.96553 *
* B 12 4.22194 -3.03681 -8.96553 *
* O 1 -260.71955 -2.77476 2.02809 *
* O 2 132.76278 -224.40237 2.02809 *
* O 3 127.95676 227.17713 2.02809 *
* O 4 260.71955 2.77476 2.02809 *
* O 5 -132.76278 224.40237 2.02809 *
* O 6 -127.95676 -227.17713 2.02809 *
* O 7 260.71955 2.77476 -2.02809 *
* O 8 -132.76278 224.40237 -2.02809 *
* O 9 -127.95676 -227.17713 -2.02809 *
* O 10 -260.71955 -2.77476 -2.02809 *
* O 11 132.76278 -224.40237 -2.02809 *
* O 12 127.95676 227.17713 -2.02809 *
* O 13 0.00000 0.00000 -16.34910 *
* O 14 0.00000 0.00000 -16.34910 *
* O 15 0.00000 0.00000 16.34910 *
* O 16 0.00000 0.00000 16.34910 *
* Y 1 0.00000 0.00000 0.00000 *
* *
******************************************************************************
***************** Stress Tensor *****************
* *
* Cartesian components (GPa) *
* --------------------------------------------- *
* x y z *
* *
* x -3304.311415 0.000000 0.000000 *
* y 0.000000 -3304.311415 0.000000 *
* z 0.000000 0.000000 -326.221864 *
* *
* Pressure: 2311.6149 *
* *
*************************************************
BFGS: finished iteration 0 with enthalpy= -7.01236673E+003 eV
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter | value | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| dE/ion | 0.000000E+000 | 1.000000E-005 | eV | No | <-- BFGS
| |F|max | 2.607422E+002 | 3.000000E-002 | eV/A | No | <-- BFGS
| |dR|max | 0.000000E+000 | 1.000000E-003 | A | No | <-- BFGS
| Smax | 3.304311E+003 | 5.000000E-002 | GPa | No | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
================================================================================
Starting BFGS iteration 1 ...
================================================================================
+------------+-------------+-------------+-----------------+ <-- min BFGS
| Step | lambda | F.delta | enthalpy | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
| previous | 0.000000 | 544.467962 | -7012.366734 | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
--------------------------------------------------------------------------------
BFGS: starting iteration 1 with trial guess (lambda= 0.031809)
--------------------------------------------------------------------------------
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
| Memory Disk |
| Model and support data 165.0 MB 50.4 MB |
| Geometry minimisation requirements 300.5 MB 89.7 MB |
| ----------------------------- |
| Approx. total storage required per node 465.5 MB 140.1 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
3.4992524 -2.0202943 0.0000000 1.7955793 0.0000000 0.0000000
0.0000000 4.0405886 0.0000000 0.8977897 1.5550173 0.0000000
0.0000000 0.0000000 8.8669184 0.0000000 0.0000000 0.7086098
Lattice parameters(A) Cell Angles
a = 4.040589 alpha = 90.000000
b = 4.040589 beta = 90.000000
c = 8.866918 gamma = 120.000000
Current cell volume = 125.369708 A**3
-------------------------------
Cell Contents
-------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x B 1 0.586030 0.435275 0.250193 x
x B 2 -0.435275 0.150755 0.250193 x
x B 3 -0.150755 -0.586030 0.250193 x
x B 4 -0.586030 -0.435275 0.250193 x
x B 5 0.435275 -0.150755 0.250193 x
x B 6 0.150755 0.586030 0.250193 x
x B 7 -0.586030 -0.435275 -0.250193 x
x B 8 0.435275 -0.150755 -0.250193 x
x B 9 0.150755 0.586030 -0.250193 x
x B 10 0.586030 0.435275 -0.250193 x
x B 11 -0.435275 0.150755 -0.250193 x
x B 12 -0.150755 -0.586030 -0.250193 x
x O 1 0.758851 0.873286 0.250044 x
x O 2 -0.873286 -0.114435 0.250044 x
x O 3 0.114435 -0.758851 0.250044 x
x O 4 -0.758851 -0.873286 0.250044 x
x O 5 0.873286 0.114435 0.250044 x
x O 6 -0.114435 0.758851 0.250044 x
x O 7 -0.758851 -0.873286 -0.250044 x
x O 8 0.873286 0.114435 -0.250044 x
x O 9 -0.114435 0.758851 -0.250044 x
x O 10 0.758851 0.873286 -0.250044 x
x O 11 -0.873286 -0.114435 -0.250044 x
x O 12 0.114435 -0.758851 -0.250044 x
x O 13 0.666667 0.333333 0.109947 x
x O 14 -0.666667 -0.333333 0.109947 x
x O 15 -0.666667 -0.333333 -0.109947 x
x O 16 0.666667 0.333333 -0.109947 x
x Y 1 0.000000 0.000000 0.000000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
***************** Stress Tensor *****************
* *
* Cartesian components (GPa) *
* --------------------------------------------- *
* x y z *
* *
* x -2087.050605 0.000000 0.000000 *
* y 0.000000 -2087.050605 0.000000 *
* z 0.000000 0.000000 -263.833406 *
* *
* Pressure: 1479.3115 *
* *
*************************************************
+------------+-------------+-------------+-----------------+ <-- min BFGS
| Step | lambda | F.delta | enthalpy | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
| previous | 0.000000 | 544.467962 | -7012.366734 | <-- min BFGS
| trial step | 0.031809 | 357.972970 | -7398.050621 | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
BFGS: finished iteration 1 with enthalpy= -7.39805062E+003 eV
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter | value | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| dE/ion | 1.329944E+001 | 1.000000E-005 | eV | No | <-- BFGS
| |F|max | 1.480416E+002 | 3.000000E-002 | eV/A | No | <-- BFGS
| |dR|max | 5.301449E-002 | 1.000000E-003 | A | No | <-- BFGS
| Smax | 2.087051E+003 | 5.000000E-002 | GPa | No | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
================================================================================
Starting BFGS iteration 2 ...
================================================================================
+------------+-------------+-------------+-----------------+ <-- min BFGS
| Step | lambda | F.delta | enthalpy | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
| previous | 0.000000 | 28.768913 | -7398.050621 | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
--------------------------------------------------------------------------------
BFGS: starting iteration 2 with trial guess (lambda= 0.161039)
--------------------------------------------------------------------------------
+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
| Memory Disk |
| Model and support data 179.7 MB 65.2 MB |
| Geometry minimisation requirements 325.3 MB 101.2 MB |
| ----------------------------- |
| Approx. total storage required per node 505.0 MB 166.4 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
3.6629602 -2.1148110 0.0000000 1.7153299 0.0000000 0.0000000
0.0000000 4.2296221 0.0000000 0.8576650 1.4855193 0.0000000
0.0000000 0.0000000 9.1315070 0.0000000 0.0000000 0.6880776
Lattice parameters(A) Cell Angles
a = 4.229622 alpha = 90.000000
b = 4.229622 beta = 90.000000
c = 9.131507 gamma = 120.000000
Current cell volume = 141.473865 A**3
-------------------------------
Cell Contents
-------------------------------
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x B 1 0.587387 0.435990 0.250787 x
x B 2 -0.435990 0.151397 0.250787 x
x B 3 -0.151397 -0.587387 0.250787 x
x B 4 -0.587387 -0.435990 0.250787 x
x B 5 0.435990 -0.151397 0.250787 x
x B 6 0.151397 0.587387 0.250787 x
x B 7 -0.587387 -0.435990 -0.250787 x
x B 8 0.435990 -0.151397 -0.250787 x
x B 9 0.151397 0.587387 -0.250787 x
x B 10 0.587387 0.435990 -0.250787 x
x B 11 -0.435990 0.151397 -0.250787 x
x B 12 -0.151397 -0.587387 -0.250787 x
x O 1 0.764376 0.877610 0.250362 x
x O 2 -0.877610 -0.113233 0.250362 x
x O 3 0.113233 -0.764376 0.250362 x
x O 4 -0.764376 -0.877610 0.250362 x
x O 5 0.877610 0.113233 0.250362 x
x O 6 -0.113233 0.764376 0.250362 x
x O 7 -0.764376 -0.877610 -0.250362 x
x O 8 0.877610 0.113233 -0.250362 x
x O 9 -0.113233 0.764376 -0.250362 x
x O 10 0.764376 0.877610 -0.250362 x
x O 11 -0.877610 -0.113233 -0.250362 x
x O 12 0.113233 -0.764376 -0.250362 x
x O 13 0.666667 0.333333 0.108490 x
x O 14 -0.666667 -0.333333 0.108490 x
x O 15 -0.666667 -0.333333 -0.108490 x
x O 16 0.666667 0.333333 -0.108490 x
x Y 1 0.000000 0.000000 0.000000 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Energy gain Timer <-- SCF
per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -7.47859362E+003 24862.39 <-- SCF
1 -7.53257895E+003 1.86156287E+000 25034.28 <-- SCF
2 -7.53500617E+003 8.36971642E-002 25333.77 <-- SCF
3 -7.50903500E+003 -8.95557535E-001 25551.98 <-- SCF
4 -7.50941221E+003 1.30073427E-002 25841.06 <-- SCF
5 -7.50932369E+003 -3.05244037E-003 26094.88 <-- SCF
6 -7.50937514E+003 1.77433800E-003 26330.23 <-- SCF
7 -7.50935042E+003 -8.52482988E-004 26574.69 <-- SCF
8 -7.50934938E+003 -3.60452969E-005 26812.38 <-- SCF
9 -7.50938097E+003 1.08934011E-003 27068.94 <-- SCF
10 -7.50939198E+003 3.79720990E-004 27303.11 <-- SCF
11 -7.50939933E+003 2.53329287E-004 27537.28 <-- SCF
12 -7.50940708E+003 2.67424880E-004 27765.75 <-- SCF
13 -7.50941379E+003 2.31329113E-004 27936.75 <-- SCF
14 -7.50941858E+003 1.65237370E-004 28100.58 <-- SCF
15 -7.50942291E+003 1.49333034E-004 28261.39 <-- SCF
16 -7.50942751E+003 1.58605168E-004 28407.75 <-- SCF
17 -7.50943089E+003 1.16525008E-004 28552.95 <-- SCF
18 -7.50943328E+003 8.22961175E-005 28702.27 <-- SCF
19 -7.50943526E+003 6.84534456E-005 28845.64 <-- SCF
20 -7.50943695E+003 5.83243535E-005 28987.81 <-- SCF
21 -7.50943819E+003 4.27315739E-005 29142.25 <-- SCF
22 -7.50943949E+003 4.48088342E-005 29285.11 <-- SCF
23 -7.50944080E+003 4.51230643E-005 29426.73 <-- SCF
24 -7.50944190E+003 3.79126848E-005 29568.59 <-- SCF
25 -7.50944313E+003 4.23435988E-005 29708.94 <-- SCF
26 -7.50944402E+003 3.06911365E-005 29848.67 <-- SCF
27 -7.50944466E+003 2.20656145E-005 29987.78 <-- SCF
28 -7.50944505E+003 1.35748642E-005 30127.23 <-- SCF
29 -7.50944577E+003 2.47723508E-005 30269.58 <-- SCF
30 -7.50944625E+003 1.64202188E-005 30413.25 <-- SCF
31 -7.50944652E+003 9.33697556E-006 30551.80 <-- SCF
32 -7.50944700E+003 1.66653645E-005 30701.59 <-- SCF
33 -7.50944718E+003 6.23030803E-006 30840.00 <-- SCF
34 -7.50944751E+003 1.12691646E-005 30977.84 <-- SCF
35 -7.50944784E+003 1.14768683E-005 31121.83 <-- SCF
36 -7.50944799E+003 4.98498543E-006 31260.05 <-- SCF
37 -7.50944643E+003 -5.35912532E-005 31484.38 <-- SCF
38 -7.50944683E+003 1.38064827E-005 31655.48 <-- SCF
39 -7.50944695E+003 4.17460985E-006 31808.75 <-- SCF
40 -7.50944723E+003 9.42300301E-006 31972.00 <-- SCF
41 -7.50944726E+003 9.83208463E-007 32111.11 <-- SCF
42 -7.50944719E+003 -2.22586743E-006 32267.30 <-- SCF
43 -7.50944726E+003 2.40675785E-006 32409.22 <-- SCF
44 -7.50944729E+003 1.09845591E-006 32556.92 <-- SCF
45 -7.50944738E+003 3.11467584E-006 32696.23 <-- SCF
46 -7.50944755E+003 5.81250562E-006 32856.31 <-- SCF
47 -7.50944770E+003 5.01832453E-006 32996.19 <-- SCF
48 -7.50944764E+003 -2.09393926E-006 33140.12 <-- SCF
49 -7.50944758E+003 -2.01799186E-006 33299.05 <-- SCF
50 -7.50944765E+003 2.41495076E-006 33438.61 <-- SCF
51 -7.50944766E+003 3.70230087E-007 33578.05 <-- SCF
52 -7.50944768E+003 6.58245451E-007 33740.44 <-- SCF
53 -7.50944773E+003 1.71120798E-006 33881.50 <-- SCF
54 -7.50944775E+003 8.54680823E-007 34021.41 <-- SCF
55 -7.50944781E+003 2.16183713E-006 34158.30 <-- SCF
56 -7.50944786E+003 1.46777270E-006 34294.97 <-- SCF
57 -7.50944790E+003 1.35894832E-006 34431.48 <-- SCF
58 -7.50944793E+003 1.27938441E-006 34567.89 <-- SCF
59 -7.50944797E+003 1.26975624E-006 34704.11 <-- SCF
60 -7.50944801E+003 1.30387546E-006 34840.45 <-- SCF
61 -7.50944805E+003 1.33457029E-006 34976.59 <-- SCF
62 -7.50944808E+003 1.28824970E-006 35112.50 <-- SCF
63 -7.50944812E+003 1.34158775E-006 35248.67 <-- SCF
64 -7.50944816E+003 1.37644414E-006 35384.67 <-- SCF
65 -7.50944820E+003 1.38565969E-006 35523.06 <-- SCF
66 -7.50944824E+003 1.37632008E-006 35658.89 <-- SCF
67 -7.50944828E+003 1.12155799E-006 35795.02 <-- SCF
68 -7.50944831E+003 1.25114934E-006 35930.88 <-- SCF
69 -7.50944835E+003 1.25164725E-006 36066.30 <-- SCF
70 -7.50944839E+003 1.53938040E-006 36201.77 <-- SCF
71 -7.50944845E+003 1.98849061E-006 36337.33 <-- SCF
72 -7.50944850E+003 1.75484618E-006 36473.00 <-- SCF
73 -7.50944856E+003 1.99002006E-006 36608.45 <-- SCF
74 -7.50944862E+003 2.22489136E-006 36744.05 <-- SCF
75 -7.50944868E+003 2.00687605E-006 36879.52 <-- SCF
76 -7.50944874E+003 2.08549844E-006 37014.97 <-- SCF
77 -7.50944881E+003 2.17362984E-006 37150.45 <-- SCF
78 -7.50944887E+003 2.13744337E-006 37286.11 <-- SCF
79 -7.50944893E+003 2.09167076E-006 37421.55 <-- SCF
80 -7.50944899E+003 2.07921336E-006 37556.84 <-- SCF
81 -7.50944905E+003 2.04860930E-006 37692.00 <-- SCF
82 -7.50944911E+003 2.06620065E-006 37827.12 <-- SCF
83 -7.50944917E+003 2.04309649E-006 37962.17 <-- SCF
84 -7.50944923E+003 2.07775623E-006 38097.28 <-- SCF
85 -7.50944929E+003 2.01810253E-006 38232.42 <-- SCF
86 -7.50944935E+003 2.09729750E-006 38367.69 <-- SCF
87 -7.50944940E+003 1.98224884E-006 38502.92 <-- SCF
88 -7.50944946E+003 1.91442522E-006 38638.09 <-- SCF
89 -7.50944951E+003 1.88316223E-006 38773.31 <-- SCF
90 -7.50944957E+003 1.81066171E-006 38908.48 <-- SCF
91 -7.50944962E+003 1.80105557E-006 39043.69 <-- SCF
92 -7.50944967E+003 1.84640254E-006 39178.91 <-- SCF
93 -7.50944973E+003 1.85759003E-006 39313.58 <-- SCF
94 -7.50944977E+003 1.52058405E-006 39448.61 <-- SCF
95 -7.50944984E+003 2.37128909E-006 39583.86 <-- SCF
96 -7.50944990E+003 2.17074268E-006 39718.92 <-- SCF
97 -7.50945000E+003 3.27795112E-006 39854.20 <-- SCF
98 -7.50945007E+003 2.53677046E-006 39989.50 <-- SCF
99 -7.50945014E+003 2.20766702E-006 40124.84 <-- SCF
100 -7.50945018E+003 1.62371860E-006 40260.17 <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.
Current total energy = -7509.450182328 eV
(energy not corrected for finite basis set)
****************************************************************************
Warning: electronic minimisation did not converge when finding ground state.
****************************************************************************
Writing model to YBO3.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
优化不收敛。你可以参考下http://muchong.com/bbs/viewthread.php?tid=1679143&fpage=1
觉得如果是超软赝势的话，截断能无需这么高，降一个档再试试
100 的迭代次数少了点