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首先我是在material project上下载的能量最低的AlOOH原胞和惯用胞,其空间群也和实验一样，用CASTEP对原胞进行几何结构优化时虽然显示几何结构优化成功，但是出现WARNING: Your unit cell might be too small to get accurate results for van der Waals。而且用惯用胞切表面后结构优化也显示同样的WARNING。（下图是原胞的问题和测试参数）
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : on
SEDC with : TS correction scheme
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
spin-orbit coupling : off
**************************** Basis Set Parameters *****************************
plane wave basis set cut-off : 750.0000 eV
size of standard grid : 1.5000
size of fine grid : 1.8000
size of fine gmax : 25.2547 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 : 32.00
net charge of system : 0.000
treating system as non-spin-polarized
number of bands : 20
********************* 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-05 eV
eigen-energy convergence tolerance : 0.4000E-06 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 100
number of fixed-spin iterations : 10
smearing scheme : Gaussian
smearing width : 0.1000 eV
Fermi energy convergence tolerance : 0.2721E-13 eV
periodic dipole correction : NONE
************************** Density Mixing Parameters **************************
density-mixing scheme : Pulay
max. length of mixing history : 20
charge density mixing amplitude : 0.5000
cut-off energy for mixing : 750.0 eV
charge 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
geom line minimiser : on
with line minimiser tolerance : 0.4000
total energy convergence tolerance : 0.1000E-04 eV/atom
max ionic |force| tolerance : 0.2000E-01 eV/A
max ionic |displacement| tolerance : 0.1000E-02 A
max |stress component| tolerance : 0.1000E-01 GPa
convergence tolerance window : 2 steps
backup results every : 5 steps
write geom trajectory file : on
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
1.4488589 6.1248728 0.0000000 2.168321956 0.512923742 0.000000000
-1.4488589 6.1248728 0.0000000 -2.168321956 0.512923742 0.000000000
0.0000000 0.0000000 3.7365308 0.000000000 0.000000000 1.681555850
Lattice parameters(A) Cell Angles
a = 6.293906 alpha = 90.000000
b = 6.293906 beta = 90.000000
c = 3.736531 gamma = 26.617725
Current cell volume = 66.316522 A**3
density = 1.809150 AMU/A**3
= 3.004165 g/cm^3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 8
Total number of species in cell = 3
Max number of any one species = 4
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x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x H 1 0.022326 0.022326 0.563548 x
x H 2 -0.022326 -0.022326 1.063548 x
x O 1 0.079467 0.079467 0.755584 x
x O 2 0.290202 0.290202 0.749302 x
x O 3 -0.079467 -0.079467 1.255584 x
x O 4 -0.290202 -0.290202 1.249302 x
x Al 1 0.318657 0.318657 0.249912 x
x Al 2 -0.318657 -0.318657 0.749912 x
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No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
H 1.0080000
O 15.9989996
Al 26.9820004
Electric Quadrupole Moment (Barn)
H 0.0028600 Isotope 2
O -0.0255800 Isotope 17
Al 0.1466000 Isotope 27
Files used for pseudopotentials:
H 1|0.6|9|10|15|10UU(qc=8)[]
O 2|1.1|14|18|21|20UU:21UU(qc=7)[]
Al 3|2.2|2.2|1.4|3.5|5|7|30UU:31UU:32U2U2[]
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 4 4 6
with an offset of 0.000 0.000 0.000
Number of kpoints used = 18
-------------------------------
Symmetry and Constraints
-------------------------------
Maximum deviation from symmetry = 0.829677E-15 ANG
Number of symmetry operations = 4
There are no ionic constraints specified or generated for this cell
Point group of crystal = 6: C2v, mm2, 2 mm
Space group of crystal = 36: Cmc2_1, C 2c -2
Set iprint > 1 for details on symmetry rotations/translations
Centre of mass is NOT constrained
Number of cell constraints= 3
Cell constraints are: 1 1 3 0 0 6
External pressure/stress (GPa)
0.00000 0.00000 0.00000
0.00000 0.00000
0.00000
--------------------
DFT-D parameters
--------------------
Dispersion-correction scheme : TS
Parameter sR : 0.940000 (default)
Parameter d : 20.000000 (default)
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x Atomic DFT-D parameters x
x Species C6 alpha R0 x
x eV A^6 A^3 A x
x------------------------------------------------------------------x
x H 3.8839 0.6668 1.6404 (default) x
x O 9.3214 0.8002 1.6881 (default) x
x Al 315.4942 8.8911 2.2913 (default) x
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+---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
| Memory Disk |
| Baseline code, static data and system overhead 337.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 57.0 MB 154.3 MB |
| Electronic energy minimisation requirements 18.7 MB 0.0 MB |
| Force calculation requirements 16.0 MB 0.0 MB |
| Stress calculation requirements 17.5 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 412.7 MB 154.3 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 740.000 eV.
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Fermi Energy gain Timer <-- SCF
energy per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.49233224E+003 0.00000000E+000 18.27 <-- SCF
1 -1.93103101E+003 8.12893289E+000 5.48373461E+001 18.73 <-- SCF
2 -2.02609217E+003 -2.71433791E-001 1.18826447E+001 19.04 <-- SCF
3 -2.02816060E+003 -3.47573099E-001 2.58553160E-001 19.37 <-- SCF
4 -2.02281547E+003 2.47022018E+000 -6.68140725E-001 20.27 <-- SCF
5 -2.02272787E+003 2.50022813E+000 -1.09506008E-002 21.18 <-- SCF
6 -2.02268886E+003 2.96838542E+000 -4.87558472E-003 22.07 <-- SCF
7 -2.02269055E+003 3.05479731E+000 2.11339256E-004 22.96 <-- SCF
8 -2.02269075E+003 3.11158117E+000 2.49680807E-005 23.85 <-- SCF
9 -2.02269087E+003 3.11360196E+000 1.41900704E-005 24.69 <-- SCF
10 -2.02269091E+003 3.11632840E+000 5.76016965E-006 25.50 <-- SCF
11 -2.02269091E+003 3.11591020E+000 2.50104730E-007 26.27 <-- SCF
12 -2.02269091E+003 3.11598937E+000 1.15558131E-008 27.03 <-- SCF
------------------------------------------------------------------------ <-- SCF
Final energy, E = -2022.690913237 eV
Final free energy (E-TS) = -2022.690913237 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -2022.690913237 eV
WARNING: Your unit cell might be too small to get accurate results for van der
Waals
(SEDC) Total Energy Correction : -0.122300E+01 eV
Dispersion corrected final energy*, Ecor = -2023.913914695 eV
Dispersion corrected final free energy* (Ecor-TS) = -2023.913914695 eV
NB dispersion corrected est. 0K energy* (Ecor-0.5TS) = -2023.913914695 eV
* not corrected for finite basis set
Calculating total energy with cut-off of 745.000 eV.
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发表于 Post on 2022-11-1 20:18:23
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