|
|
各位老师，我有个百思不得其解的问题，我做的是MnO001晶面吸附H2AsO4-离子的计算。切表面之前，对体相MnO做了优化，精度是fine。
切完表面封真空层，固定了下面三层原子。因为怕收敛不了，我做了收敛测试，发现截断能600ev可以比较好的收敛，（其实550ev也可以）。
然后对MnO001面进行了几何优化（不优化晶胞），选择的方法GGA-PBE，加自旋，截断能600ev，K点4X4X1（正好8个），计算使用96核。这一步很成功，完全达到收敛要求。
接着构建H2AsO4-，用Dmol3最高精度优化后，复制到优化完的MnO001模型上，close contracts控制离子与表面的距离正好出现红线，就是附件这个图。
按照收敛测试得到的能量600ev进行吸附模型的几何优化（不优化晶胞），发现完全进行不了。
我考虑是不是截断能取高了，然后用单点能单独算600ev的，发现不能收敛（超过100步），进一步降低到550ev，发现可以计算到能量收敛。
因此我按照550ev来算吸附模型，发现结果还是报错，降到500ev，也一样。
通过把精度降低到middle，也是一直报错。
现在不知道问题出在哪里，请老师们给予我宝贵的意见！
下面是其中550ev，middle精度的文件：
Job started on host cn13858
at Mon Jul 8 23:11:41 2019
+-------------------------------------------------+
| |
| CCC AA SSS TTTTT EEEEE PPPP |
| C A A S T E P P |
| C AAAA SS T EEE PPPP |
| C A A S T E P |
| CCC A A SSS T EEEEE P |
| |
+-------------------------------------------------+
| |
| Materials Studio CASTEP version 2017 |
| Ab Initio Total Energy Program |
| |
| Authors: |
| M. Segall, M. Probert, C. Pickard, P. Hasnip, |
| S. Clark, K. Refson, J. R. Yates, M. Payne |
| |
| Contributors: |
| P. Lindan, P. Haynes, J. White, V. Milman, |
| N. Govind, M. Gibson, P. Tulip, V. Cocula, |
| B. Montanari, D. Quigley, M. Glover, |
| L. Bernasconi, A. Perlov, M. Plummer, |
| E. McNellis, J. Meyer, J. Gale, D. Jochym |
| J. Aarons, B. Walker, R. Gillen, D. Jones |
| T. Green, I. J. Bush, C. J. Armstrong, |
| E. J. Higgins, E. L. Brown, M. S. McFly |
| |
| Copyright (c) 2000 - 2016 |
| |
| Please cite |
| |
| "First principles methods using CASTEP" |
| |
| Zeitschrift fuer Kristallographie |
| 220(5-6) pp. 567-570 (2005) |
| |
| S. J. Clark, M. D. Segall, C. J. Pickard, |
| P. J. Hasnip, M. J. Probert, K. Refson, |
| M. C. Payne |
| |
| in all publications arising from |
| your use of CASTEP |
| |
+-------------------------------------------------+
This version was compiled for x86_64-rhel5-intel14.0 on May 05 2016
Intel(R) Math Kernel Library Version 11.1.2
Fundamental constants values: CODATA 2010
License checkout of MS_castep successful
Atomic calculation performed for H: 1s1
Converged in 41 iterations to an ae energy of -12.488 eV
Identity difference: 2.63E-05
============================================================
| Pseudopotential Report - Date of generation 8-07-2019 |
------------------------------------------------------------
| Element: H Ionic charge: 1.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 1s 1.000 -0.239 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.239 0.599 qc 0 |
| 2 0 0.250 0.599 qc 0 |
| loc 1 0.000 0.599 pn 0 |
| |
| Augmentation charge Rinner = 0.421 |
| No partial core correction |
------------------------------------------------------------
| "1|0.6|9|10|15|10UU(qc=8)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================
Doing a self consistent calculation for the test configuration
Atomic calculation performed for H: 1s1
Converged in 41 iterations to an ae energy of -12.488 eV
---------------------------------------
AE eigenvalue nl 10 = -0.23860176
---------------------------------------
PS eigenvalue nl 10 = -0.23857601
---------------------------------------
Maximum eigenvalue error: 2.57E-05
Derived cutoff energies: C= 1 M= 6 F= 10 E= 20
***************************************
Atomic calculation performed for O: 1s2 2s2 2p4
Converged in 61 iterations to an ae energy of -2040.902 eV
Identity difference: 4.10E-04
============================================================
| Pseudopotential Report - Date of generation 8-07-2019 |
------------------------------------------------------------
| Element: O Ionic charge: 6.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 2s 2.000 -0.881 |
| 2p 4.000 -0.332 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.881 1.100 qc 0 |
| 2 0 0.250 1.100 qc 0 |
| 3 1 -0.332 1.100 qc 0 |
| 4 1 0.250 1.100 qc 0 |
| loc 2 0.000 1.100 pn 0 |
| |
| Augmentation charge Rinner = 0.769 |
| Partial core correction Rc = 0.769 |
------------------------------------------------------------
| "2|1.1|14|18|21|20UU:21UU(qc=7)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================
Doing a self consistent calculation for the test configuration
Atomic calculation performed for O: 1s2 2s2 2p4
Converged in 61 iterations to an ae energy of -2040.902 eV
---------------------------------------
AE eigenvalue nl 10 = -18.91475256
AE eigenvalue nl 20 = -0.88057101
AE eigenvalue nl 21 = -0.33186952
---------------------------------------
PS eigenvalue nl 20 = -0.88059206
PS eigenvalue nl 21 = -0.33182157
---------------------------------------
Maximum eigenvalue error: 4.80E-05
Derived cutoff energies: C= 14 M= 17 F= 20 E= 22
***************************************
Atomic calculation performed for Mn: 1s2 2s2 2p6 3s2 3p6 3d5 4s2
Converged in 93 iterations to an ae energy of -31518.814 eV
Identity difference: 3.04E-03
============================================================
| Pseudopotential Report - Date of generation 8-07-2019 |
------------------------------------------------------------
| Element: Mn Ionic charge: 7.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 3d 5.000 -0.249 |
| 4s 2.000 -0.188 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.188 1.993 qc 0 |
| 2 0 0.250 1.993 qc 0 |
| 3 1 0.000 1.993 qc 0 |
| 4 1 0.250 1.993 qc 0 |
| 5 2 -0.249 1.993 qc 0 |
| 6 2 0.250 1.993 qc 0 |
| loc 3 0.000 2.202 pn 0 |
| |
| Augmentation charge Rinner = 0.697 |
| Partial core correction Rc = 0.697 |
------------------------------------------------------------
| "3|2.2|2|0.7|9|10.7|12.1|40UU:32UU:41UU(qc=5.5)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================
Doing a self consistent calculation for the test configuration
Atomic calculation performed for Mn: 1s2 2s2 2p6 3s2 3p6 3d5 4s2
Converged in 93 iterations to an ae energy of -31518.814 eV
---------------------------------------
AE eigenvalue nl 10 = -236.28128214
AE eigenvalue nl 20 = -27.33957373
AE eigenvalue nl 21 = -23.15901304
AE eigenvalue nl 30 = -3.15600787
AE eigenvalue nl 31 = -2.00626534
AE eigenvalue nl 32 = -0.24883342
AE eigenvalue nl 40 = -0.18768723
---------------------------------------
PS eigenvalue nl 32 = -0.24878553
PS eigenvalue nl 40 = -0.18768466
---------------------------------------
Maximum eigenvalue error: 4.79E-05
Derived cutoff energies: C= 9 M= 9 F= 12 E= 12
***************************************
Atomic calculation performed for As: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3
Converged in 80 iterations to an ae energy of -61519.637 eV
Identity difference: 1.25E-03
============================================================
| Pseudopotential Report - Date of generation 8-07-2019 |
------------------------------------------------------------
| Element: As Ionic charge: 15.00 Level of theory: PBE |
| Atomic Solver: Koelling-Harmon |
| |
| Reference Electronic Structure |
| Orbital Occupation Energy |
| 3d 10.000 -1.494 |
| 4s 2.000 -0.533 |
| 4p 3.000 -0.191 |
| |
| Pseudopotential Definition |
| Beta l e Rc scheme norm |
| 1 0 -0.533 2.004 qc 0 |
| 2 0 0.250 2.004 qc 0 |
| 3 1 -0.191 2.004 qc 0 |
| 4 1 0.250 2.004 qc 0 |
| 5 2 -1.494 2.004 qc 0 |
| 6 2 0.250 2.004 qc 0 |
| loc 3 0.000 2.004 pn 0 |
| |
| Augmentation charge Rinner = 1.400 |
| Partial core correction Rc = 1.400 |
------------------------------------------------------------
| "3|2|11|13|15|40UU:41UU:32UU(qc=6)[]" |
------------------------------------------------------------
| Author: Chris J. Pickard, Cambridge University |
============================================================
Doing a self consistent calculation for the test configuration
Atomic calculation performed for As: 1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3
Converged in 80 iterations to an ae energy of -61519.637 eV
---------------------------------------
AE eigenvalue nl 10 = -430.68412655
AE eigenvalue nl 20 = -54.63735653
AE eigenvalue nl 21 = -47.90835310
AE eigenvalue nl 30 = -6.99359359
AE eigenvalue nl 31 = -4.91255859
AE eigenvalue nl 32 = -1.49369723
AE eigenvalue nl 40 = -0.53265250
AE eigenvalue nl 41 = -0.19091343
---------------------------------------
PS eigenvalue nl 32 = -1.49307188
PS eigenvalue nl 40 = -0.53264913
PS eigenvalue nl 41 = -0.19090432
---------------------------------------
Maximum eigenvalue error: 6.25E-04
Derived cutoff energies: C= 9 M= 12 F= 12 E= 14
***************************************
Pseudo atomic calculation performed for H 1s1
Converged in 13 iterations to a total energy of -12.4761 eV
Pseudo atomic calculation performed for O 2s2 2p4
Converged in 13 iterations to a total energy of -432.5571 eV
Pseudo atomic calculation performed for Mn 3d5 4s2
Converged in 26 iterations to a total energy of -615.7441 eV
Pseudo atomic calculation performed for As 3d10 4s2 4p3
Converged in 23 iterations to a total energy of -2957.6429 eV
Calculation parallelised over 96 processes.
Data is distributed by G-vector(12-way) and k-point(8-way)
************************************ Title ************************************
CASTEP calculation from Materials Studio
***************************** General Parameters ******************************
output verbosity : normal (1)
write checkpoint data to : Mn_As_adsorption_550_midd.check
type of calculation : geometry optimization
stress calculation : off
density difference calculation : on
electron localisation func (ELF) calculation : off
Hirshfeld analysis : on
unlimited duration calculation
timing information : on
memory usage estimate : on
write final potential to formatted file : off
write final density to formatted file : off
write BibTeX reference list : on
write OTFG pseudopotential files : on
checkpoint writing : both castep_bin and check files
output length unit : A
output mass unit : amu
output time unit : ps
output charge unit : e
output spin unit : hbar/2
output energy unit : eV
output force unit : eV/A
output velocity unit : A/ps
output pressure unit : GPa
output inv_length unit : 1/A
output frequency unit : cm-1
output force constant unit : eV/A**2
output volume unit : A**3
output IR intensity unit : (D/A)**2/amu
output dipole unit : D
output efield unit : eV/A/e
output entropy unit : J/mol/K
wavefunctions paging : none
random number generator seed : randomised (231147238)
data distribution : optimal for this architecture
optimization strategy : balance speed and memory
*********************** Exchange-Correlation Parameters ***********************
using functional : Perdew Burke Ernzerhof
relativistic treatment : Koelling-Harmon
DFT+D: Semi-empirical dispersion correction : off
************************* Pseudopotential Parameters **************************
pseudopotential representation : reciprocal space
<beta|phi> representation : reciprocal space
spin-orbit coupling : off
**************************** Basis Set Parameters *****************************
plane wave basis set cut-off : 550.0000 eV
size of standard grid : 1.5000
size of fine gmax : 18.0223 1/A
largest prime factor in FFT : 5
finite basis set correction : none
**************************** Electronic Parameters ****************************
number of electrons : 146.0
net charge of system : -1.000
net spin of system : +40.00
number of up spins : 93.00
number of down spins : 53.00
treating system as spin-polarized
number of bands : 93
********************* 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. : 0.2000E-05 eV
eigen-energy convergence tolerance : 0.4946E-06 eV
max force / atom convergence tol. : ignored
convergence tolerance window : 3 cycles
max. number of SCF cycles : 100
periodic dipole correction : NONE
************************** 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 : 550.0 eV
charge density mixing g-vector : 1.500 1/A
spin density mixing g-vector : 1.500 1/A
*********************** Population Analysis Parameters ************************
Population analysis with cutoff : 3.000 A
********************** Geometry Optimization Parameters ***********************
optimization method : BFGS
variable cell method : fixed basis quality
max. number of steps : 100
estimated bulk modulus : 500.0 GPa
estimated <frequency> : 1668. cm-1
geom line minimiser : on
with line minimiser tolerance : 0.4000
with spin fully able to relax for all steps
total energy convergence tolerance : 0.2000E-04 eV/atom
max ionic |force| tolerance : 0.5000E-01 eV/A
max ionic |displacement| tolerance : 0.2000E-02 A
max |stress component| tolerance : 0.1000 GPa
convergence tolerance window : 2 steps
backup results every : 5 steps
*******************************************************************************
-------------------------------
Unit Cell
-------------------------------
Real Lattice(A) Reciprocal Lattice(1/A)
4.1307536 0.0000000 0.0000000 1.5210748 0.0000000 0.0000000
0.0000000 4.1307536 0.0000000 0.0000000 1.5210748 0.0000000
0.0000000 0.0000000 26.1961303 0.0000000 0.0000000 0.2398517
Lattice parameters(A) Cell Angles
a = 4.130754 alpha = 90.000000
b = 4.130754 beta = 90.000000
c = 26.196130 gamma = 90.000000
Current cell volume = 446.987846 A**3
-------------------------------
Cell Contents
-------------------------------
Total number of ions in cell = 23
Total number of species in cell = 4
Max number of any one species = 12
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
x Element Atom Fractional coordinates of atoms x
x Number u v w x
x----------------------------------------------------------x
x H 1 -0.193203 0.915601 0.342808 x
x H 2 -0.553190 0.199606 0.422078 x
x O 1 0.500000 0.500000 0.000000 x
x O 2 0.500000 0.500000 0.157686 x
x O 3 0.500000 0.000000 0.078843 x
x O 4 0.500000 0.000000 0.236528 x
x O 5 0.000000 0.500000 0.078843 x
x O 6 0.000000 0.500000 0.236528 x
x O 7 0.000000 0.000000 0.000000 x
x O 8 0.000000 0.000000 0.157686 x
x O 9 -0.798312 0.858069 0.344182 x
x O 10 -0.147766 0.682806 0.345908 x
x O 11 -0.595238 0.163267 0.326537 x
x O 12 -0.565658 0.437075 0.423628 x
x Mn 1 -0.000000 -0.000000 0.078843 x
x Mn 2 0.000000 0.000000 0.236528 x
x Mn 3 -0.000000 0.500000 0.000000 x
x Mn 4 0.000000 0.500000 0.157686 x
x Mn 5 0.500000 -0.000000 0.000000 x
x Mn 6 0.500000 0.000000 0.157686 x
x Mn 7 0.500000 0.500000 0.078843 x
x Mn 8 0.500000 0.500000 0.236528 x
x As 1 -0.568780 0.529073 0.353992 x
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
No user defined ionic velocities
-------------------------------
Details of Species
-------------------------------
Mass of species in AMU
H 1.0080000
O 15.9989996
Mn 54.9379997
As 74.9219971
Electric Quadrupole Moment (Barn)
H 0.0028600 Isotope 2
O -0.0255800 Isotope 17
Mn 0.3300000 Isotope 55
As 0.3140000 Isotope 75
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
| Element Atom Initial Initial magnetic |
| Number spin polarization moment (uB) |
|--------------------------------------------------------------------|
| H 1 0.000000 0.000 |
| H 2 0.000000 0.000 |
| O 1 0.000000 0.000 |
| O 2 0.000000 0.000 |
| O 3 0.000000 0.000 |
| O 4 0.000000 0.000 |
| O 5 0.000000 0.000 |
| O 6 0.000000 0.000 |
| O 7 0.000000 0.000 |
| O 8 0.000000 0.000 |
| O 9 0.000000 0.000 |
| O 10 0.000000 0.000 |
| O 11 0.000000 0.000 |
| O 12 0.000000 0.000 |
| Mn 1 0.714286 5.000 |
| Mn 2 0.714286 5.000 |
| Mn 3 0.714286 5.000 |
| Mn 4 0.714286 5.000 |
| Mn 5 0.714286 5.000 |
| Mn 6 0.714286 5.000 |
| Mn 7 0.714286 5.000 |
| Mn 8 0.714286 5.000 |
| As 1 0.000000 0.000 |
xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx
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)[]
Mn 3|2.2|2|0.7|9|10.7|12.1|40UU:32UU:41UU(qc=5.5)[]
As 3|2|11|13|15|40UU:41UU:32UU(qc=6)[]
-------------------------------
k-Points For BZ Sampling
-------------------------------
MP grid size for SCF calculation is 4 4 1
with an offset of 0.000 0.000 0.000
Number of kpoints used = 8
-------------------------------
Symmetry and Constraints
-------------------------------
Maximum deviation from symmetry = 0.00000 ANG
There are no symmetry operations specified or generated for this cell
Number of ionic constraints = 36
Point group of crystal = 1: C1, 1, 1
Space group of crystal = 1: P1, P 1
Centre of mass is NOT constrained
Set iprint > 1 for details of linear ionic constraints
Number of cell constraints= 6
Cell constraints are: 0 0 0 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 PROCESS --------------+
| Memory Disk |
| Baseline code, static data and system overhead 300.0 MB 0.0 MB |
| BLAS internal memory storage 0.0 MB 0.0 MB |
| Model and support data 132.6 MB 22.6 MB |
| Electronic energy minimisation requirements 11.6 MB 0.0 MB |
| Force calculation requirements 2.2 MB 0.0 MB |
| ----------------------------- |
| Approx. total storage required per process 444.2 MB 22.6 MB |
| |
| Requirements will fluctuate during execution and may exceed these estimates |
+-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop Energy Energy gain Timer <-- SCF
per atom (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial -1.15021613E+004 45.19 <-- SCF
1 -1.27568014E+004 5.45495695E+001 50.47 <-- SCF
2 -1.32729333E+004 2.24405190E+001 52.78 <-- SCF
3 -1.33164285E+004 1.89109684E+000 55.29 <-- SCF
4 -1.33147706E+004 -7.20827686E-002 59.20 <-- SCF
5 -1.32364928E+004 -3.40338349E+000 62.32 <-- SCF
6 -1.32566369E+004 8.75828489E-001 65.22 <-- SCF
7 -1.32542361E+004 -1.04379949E-001 67.96 <-- SCF
8 -1.32545361E+004 1.30421667E-002 70.70 <-- SCF
9 -1.32533314E+004 -5.23770653E-002 73.52 <-- SCF
10 -1.32540036E+004 2.92227649E-002 76.17 <-- SCF
11 -1.32543987E+004 1.71814432E-002 78.66 <-- SCF
12 -1.32557186E+004 5.73855495E-002 81.00 <-- SCF
13 -1.32551592E+004 -2.43223977E-002 83.39 <-- SCF
14 -1.32549784E+004 -7.86019875E-003 86.14 <-- SCF
15 -1.32550781E+004 4.33501000E-003 88.42 <-- SCF
16 -1.32546561E+004 -1.83496435E-002 90.71 <-- SCF
17 -1.32539544E+004 -3.05081976E-002 93.09 <-- SCF
18 -1.32538821E+004 -3.14394787E-003 95.47 <-- SCF
19 -1.32538270E+004 -2.39337528E-003 97.83 <-- SCF
20 -1.32537025E+004 -5.41335068E-003 100.14 <-- SCF
21 -1.32539761E+004 1.18951423E-002 102.40 <-- SCF
22 -1.32543177E+004 1.48510600E-002 104.59 <-- SCF
23 -1.32548685E+004 2.39494623E-002 106.73 <-- SCF
24 -1.32556915E+004 3.57829381E-002 108.93 <-- SCF
25 -1.32562220E+004 2.30627387E-002 111.15 <-- SCF
26 -1.32564395E+004 9.45632070E-003 113.37 <-- SCF
27 -1.32562476E+004 -8.34077137E-003 115.43 <-- SCF
28 -1.32563886E+004 6.13098502E-003 117.56 <-- SCF
29 -1.32570379E+004 2.82283765E-002 119.65 <-- SCF
30 -1.32573483E+004 1.34979602E-002 121.69 <-- SCF
31 -1.32576470E+004 1.29849901E-002 123.69 <-- SCF
32 -1.32579028E+004 1.11235998E-002 125.68 <-- SCF
33 -1.32580709E+004 7.30686554E-003 127.63 <-- SCF
34 -1.32581097E+004 1.68919052E-003 129.62 <-- SCF
35 -1.32581534E+004 1.89732816E-003 131.45 <-- SCF
36 -1.32581728E+004 8.45018036E-004 133.26 <-- SCF
37 -1.32581994E+004 1.15724264E-003 135.05 <-- SCF
38 -1.32582104E+004 4.78841367E-004 136.95 <-- SCF
39 -1.32582351E+004 1.07000924E-003 138.81 <-- SCF
40 -1.32582605E+004 1.10423836E-003 140.73 <-- SCF
41 -1.32582731E+004 5.49415743E-004 142.65 <-- SCF
42 -1.32582773E+004 1.80884573E-004 144.62 <-- SCF
43 -1.32582764E+004 -3.50105757E-005 146.44 <-- SCF
44 -1.32582787E+004 9.81022581E-005 148.11 <-- SCF
45 -1.32582797E+004 4.15291779E-005 149.77 <-- SCF
46 -1.32582776E+004 -9.16600043E-005 151.45 <-- SCF
47 -1.32582752E+004 -1.01742064E-004 153.24 <-- SCF
48 -1.32582727E+004 -1.11177532E-004 155.10 <-- SCF
49 -1.32582714E+004 -5.66251546E-005 156.82 <-- SCF
50 -1.32582732E+004 8.05015197E-005 158.48 <-- SCF
51 -1.32582718E+004 -5.90244802E-005 160.01 <-- SCF
52 -1.32582658E+004 -2.63438027E-004 161.70 <-- SCF
53 -1.32582714E+004 2.45475538E-004 163.28 <-- SCF
54 -1.32582841E+004 5.49242564E-004 165.19 <-- SCF
55 -1.32582861E+004 9.01612721E-005 166.86 <-- SCF
56 -1.32582865E+004 1.67095146E-005 168.61 <-- SCF
57 -1.32582850E+004 -6.52955462E-005 170.21 <-- SCF
58 -1.32582827E+004 -1.01932885E-004 171.82 <-- SCF
59 -1.32582825E+004 -7.28543895E-006 173.37 <-- SCF
60 -1.32582830E+004 2.08715438E-005 175.03 <-- SCF
61 -1.32582835E+004 2.15816804E-005 176.65 <-- SCF
62 -1.32582837E+004 1.08406893E-005 178.36 <-- SCF
63 -1.32582848E+004 4.45532203E-005 179.96 <-- SCF
64 -1.32582862E+004 6.41365247E-005 181.62 <-- SCF
65 -1.32582900E+004 1.62737829E-004 183.42 <-- SCF
66 -1.32582947E+004 2.06590175E-004 185.28 <-- SCF
67 -1.32582931E+004 -7.00485970E-005 186.88 <-- SCF
68 -1.32582924E+004 -3.03917828E-005 188.57 <-- SCF
69 -1.32582908E+004 -7.01988695E-005 190.14 <-- SCF
70 -1.32582886E+004 -9.73061367E-005 191.70 <-- SCF
71 -1.32582871E+004 -6.41973621E-005 193.44 <-- SCF
72 -1.32582881E+004 4.37712723E-005 195.12 <-- SCF
73 -1.32582864E+004 -7.38147335E-005 196.72 <-- SCF
74 -1.32582874E+004 4.43595974E-005 198.34 <-- SCF
75 -1.32582888E+004 6.14992794E-005 199.93 <-- SCF
76 -1.32582901E+004 5.46011820E-005 201.56 <-- SCF
77 -1.32582908E+004 2.89504851E-005 203.15 <-- SCF
78 -1.32582917E+004 4.08938154E-005 204.80 <-- SCF
79 -1.32582925E+004 3.56349492E-005 206.37 <-- SCF
80 -1.32582925E+004 -2.29201563E-006 208.04 <-- SCF
81 -1.32582946E+004 9.11138407E-005 209.58 <-- SCF
82 -1.32582965E+004 8.41564091E-005 211.19 <-- SCF
83 -1.32582983E+004 7.77593054E-005 212.83 <-- SCF
84 -1.32582998E+004 6.56056221E-005 214.46 <-- SCF
85 -1.32582996E+004 -7.25440635E-006 216.23 <-- SCF
86 -1.32583005E+004 3.97823230E-005 217.76 <-- SCF
87 -1.32583020E+004 6.27210456E-005 219.38 <-- SCF
88 -1.32583031E+004 4.73609184E-005 220.96 <-- SCF
89 -1.32583025E+004 -2.66646620E-005 222.64 <-- SCF
90 -1.32583024E+004 -2.77272027E-006 224.18 <-- SCF
91 -1.32583021E+004 -1.11274498E-005 225.68 <-- SCF
92 -1.32583014E+004 -3.18837760E-005 227.28 <-- SCF
93 -1.32583018E+004 1.50348708E-005 228.78 <-- SCF
94 -1.32583005E+004 -5.24622796E-005 230.33 <-- SCF
95 -1.32583003E+004 -1.00975316E-005 232.00 <-- SCF
96 -1.32583004E+004 3.43517601E-006 233.44 <-- SCF
97 -1.32583005E+004 2.81960275E-006 234.90 <-- SCF
98 -1.32583009E+004 1.79146557E-005 236.41 <-- SCF
99 -1.32583009E+004 -1.28549125E-007 237.87 <-- SCF
100 -1.32583014E+004 2.50939446E-005 239.39 <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.
Current total energy = -13258.30144159 eV
(energy not corrected for finite basis set)
****************************************************************************
Warning: electronic minimisation did not converge when finding ground state.
****************************************************************************
Writing checkpoint file...
Writing analysis data to Mn_As_adsorption_550_midd.castep_bin
Writing model to Mn_As_adsorption_550_midd.check
Overall parallel efficiency rating: Satisfactory (65%)
Data was distributed by:-
G-vector (12-way); efficiency rating: Good (72%)
k-point (8-way); efficiency rating: Good (76%)
Parallel notes:
1) Calculation only took 239.9 s, so efficiency estimates may be inaccurate.
Error check_elec_ground_state : electronic_minimisation of initial cell failed.
Current trace stack:
check_elec_ground_state
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 60
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 24
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 67
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 32
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 42
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 80
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 72
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 64
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 63
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 28
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 35
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 62
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 59
Last known process information:
===============================
Name: castepexe.exe
State: R (running)
Tgid: 25411
Pid: 25411
PPid: 25404
TracerPid: 0
Uid: 8658 8658 8658 8658
Gid: 6358 6358 6358 6358
Utrace: 0
FDSize: 64
Groups: 6358 8190 8320
VmPeak: 944840 kB
VmSize: 897600 kB
VmLck: 0 kB
VmHWM: 550980 kB
VmRSS: 550444 kB
VmData: 521704 kB
VmStk: 476 kB
VmExe: 97256 kB
VmLib: 11012 kB
VmPTE: 1560 kB
VmSwap: 0 kB
Threads: 1
SigQ: 0/514817
SigPnd: 0000000000000000
ShdPnd: 0000000000000000
SigBlk: 0000000000000000
SigIgn: 0000000000001000
SigCgt: 00000001800046ae
CapInh: 0000000000000000
CapPrm: 0000000000000000
CapEff: 0000000000000000
CapBnd: ffffffffffffffff
Cpus_allowed: 000001
Cpus_allowed_list: 0
Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000003
Mems_allowed_list: 0-1
voluntary_ctxt_switches: 6051
nonvoluntary_ctxt_switches: 24831
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发表于 Post on 2019-7-9 00:16:25
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