[CPMD-list] md-run: crystal seems to explode
Nico.Zobel at TU-Berlin.DE
Nico.Zobel at TU-Berlin.DE
Wed Feb 23 10:48:14 CET 2005
Dear CPMD-community,
my aim is to apply the blue-moon-ensemble method to the H-abstraction from
methane over a lithium-doped MgO(100) catalyst surface (MgO is a simple
cubic lattice).
After some testing with different kinds of pseudopotentials I finally
decided to use Ultrasoft-PPs. Due to the lack of USPPs for Magnesium and
Lithium in the common databases I had to generate USPPs for Li & Mg with
Vanderbilt's code. I checked the self-generated USPPs by calculating the
lattice constants of MgO and Li2O, respectively. The results differed not
more than 2% from the experimental values.
The model-system I use consists of five MgO-layers, each of them
containing eight Mg-ions and eight O-ions. The central Mg-Ion in the
second layer is replaced by a Li-ion. That is: The cell contains 40
O-Ions, 39 Mg-Ions and 1 Li-Ion. The ions in the two bottom layers are
fixed by constraints. The vacuum-slab thickness between two LiMgO-slabs is
12 Angstroem. The methane-molecule is situated right in the middle of that
vacuum-slab, that is: the carbon atom of the methane molecule is 6
Angstrom away from the LiMgO-slab in both directions.
I optimized the geometry of this System using the LBFGS-method and the
result was reasonable (the O-ions in the top layer moved slightly more
away from the bulk than the Mg-Ions).
With the relaxed structure as the input geometry I started some MD-runs
and here is what puzzles me:
The three top layers of the LiMgO seem to explode. Up to approximately 700
timesteps (of 2.0 a.u.) the value of EHAM remains more or less constant
(-690 a.u.). After that EHAM constantly increases (the crystal explodes).
I also did a geometry optimization by annealing the ions. But a subsequent
MD-run showed the same phenomenon: the crystal seems to explode.
What am I doing wrong?
I send you the important parts of my input and output file.
Any hints would be highly appreciated.
Thank you in advance -
Nico.
--------------------------input-file---------------------------
&CPMD
MOLECULAR DYNAMICS CP
RESTART WAVEFUNCTION COORDINATES VELOCITIES
TIMESTEP
2.0
MAXSTEP
2000
TEMPCONTROL IONS
800. 100.
PCG MINIMIZE
CONVERGENCE ORBITALS
2.d-5
STORE
50
&END
&DFT
FUNCTIONAL PBE
&END
&SYSTEM
ANGSTROM
SYMMETRY
8
CELL ABSOLUTE
8.25 8.25 20.45 0.0 0.0 0.0
CUTOFF
60.0
TESR
4
&END
&ATOMS
*C_VDB_PBE.psp BINARY NEWF
LMAX=D
1
4.1250 4.1250 14.4500
*H_VDB_PBE.psp BINARY NEWF
LMAX=P
4
4.1250 4.1250 13.3553
4.1250 5.1568 14.8149
5.0137 3.6090 14.8149
3.2313 3.6090 14.8149
*Li_VDB_PBE.psp BINARY NEWF
LMAX=P
1
4.1250 4.1250 6.1875
*O_VDB_PBE.psp BINARY NEWF
LMAX=D
40
0.0000 0.0000 0.0000
...
*Mg_VDB_PBE.psp BINARY NEWF
LMAX=D
39
2.0625 0.0000 0.0000
....
--------------------------output-file---------------------------
Loading HLRNenv
PROGRAM CPMD STARTED AT: Mon Jan 17 18:11:25 2005
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Jun 2 2004 -- 12:29:54 ***
THE INPUT FILE IS: inp-md04
THIS JOB RUNS ON: breg03a-en0
THE CURRENT DIRECTORY IS:
/fastfs/work/beczobel/MOLDYN
THE TEMPORARY DIRECTORY IS:
/fastfs/tmp/beczobel/job.tmpdir.bgeo.59705
THE PROCESS ID IS: 913444
THE JOB WAS SUBMITTED BY: beczobel
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH OLD VELOCITIES
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 2000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 50 STEPS
STORE INTERMEDIATE RESULTS EVERY 2001 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 2.0000
TIME STEP FOR IONS: 2.0000
TRAJECTORIES ARE SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS WITH RESCALING OF VELOCITIES
TEMPERATURE(KELVIN): 8.000000E+02
TOLERANCE: 1.000000E+02
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 5428 KBytes ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 7.795120 7.795120 27.306541 0
2 H 7.795120 7.795120 25.237857 1
3 H 7.795120 9.744939 27.996102 3
4 H 9.474519 6.820021 27.996102 3
5 H 6.106272 6.820021 27.996102 3
6 Li 7.795120 7.795120 11.692680 3
7 O .000000 .000000 .000000 0
8 O 7.795120 .000000 .000000 0
9 O 3.897560 3.897560 .000000 0
10 O 11.692680 3.897560 .000000 0
11 O .000000 7.795120 .000000 0
12 O 7.795120 7.795120 .000000 0
13 O 3.897560 11.692680 .000000 0
14 O 11.692680 11.692680 .000000 0
15 O 3.897560 .000000 3.897560 0
16 O 11.692680 .000000 3.897560 0
17 O .000000 3.897560 3.897560 0
18 O 7.795120 3.897560 3.897560 0
19 O 3.897560 7.795120 3.897560 0
20 O 11.692680 7.795120 3.897560 0
21 O .000000 11.692680 3.897560 0
22 O 7.795120 11.692680 3.897560 0
23 O .000000 .000000 7.795120 1
24 O 7.795120 .000000 7.795120 1
25 O 3.897560 3.897560 7.795120 3
26 O 11.692680 3.897560 7.795120 3
27 O .000000 7.795120 7.795120 1
28 O 7.795120 7.795120 7.795120 3
29 O 3.897560 11.692680 7.795120 3
30 O 11.692680 11.692680 7.795120 3
31 O 3.897560 .000000 11.692680 1
32 O 11.692680 .000000 11.692680 1
33 O .000000 3.897560 11.692680 1
34 O 7.795120 3.897560 11.692680 3
35 O 3.897560 7.795120 11.692680 3
36 O 11.692680 7.795120 11.692680 3
37 O .000000 11.692680 11.692680 1
38 O 7.795120 11.692680 11.692680 3
39 O .000000 .000000 15.590239 1
40 O 7.795120 .000000 15.590239 1
41 O 3.897560 3.897560 15.590239 3
42 O 11.692680 3.897560 15.590239 3
43 O .000000 7.795120 15.590239 1
44 O 7.795120 7.795120 15.590239 3
45 O 3.897560 11.692680 15.590239 3
46 O 11.692680 11.692680 15.590239 3
47 Mg 3.897560 .000000 .000000 0
48 Mg 11.692680 .000000 .000000 0
49 Mg .000000 3.897560 .000000 0
50 Mg 7.795120 3.897560 .000000 0
51 Mg 3.897560 7.795120 .000000 0
52 Mg 11.692680 7.795120 .000000 0
53 Mg .000000 11.692680 .000000 0
54 Mg 7.795120 11.692680 .000000 0
55 Mg .000000 .000000 3.897560 0
56 Mg 7.795120 .000000 3.897560 0
57 Mg 3.897560 3.897560 3.897560 0
58 Mg 11.692680 3.897560 3.897560 0
59 Mg .000000 7.795120 3.897560 0
60 Mg 7.795120 7.795120 3.897560 0
61 Mg 3.897560 11.692680 3.897560 0
62 Mg 11.692680 11.692680 3.897560 0
63 Mg 3.897560 .000000 7.795120 1
64 Mg 11.692680 .000000 7.795120 1
65 Mg .000000 3.897560 7.795120 1
66 Mg 7.795120 3.897560 7.795120 3
67 Mg 3.897560 7.795120 7.795120 3
68 Mg 11.692680 7.795120 7.795120 3
69 Mg .000000 11.692680 7.795120 1
70 Mg 7.795120 11.692680 7.795120 3
71 Mg .000000 .000000 11.692680 1
72 Mg 7.795120 .000000 11.692680 1
73 Mg 3.897560 3.897560 11.692680 3
74 Mg 11.692680 3.897560 11.692680 3
75 Mg .000000 7.795120 11.692680 1
76 Mg 3.897560 11.692680 11.692680 3
77 Mg 11.692680 11.692680 11.692680 3
78 Mg 3.897560 .000000 15.590239 1
79 Mg 11.692680 .000000 15.590239 1
80 Mg .000000 3.897560 15.590239 1
81 Mg 7.795120 3.897560 15.590239 3
82 Mg 3.897560 7.795120 15.590239 3
83 Mg 11.692680 7.795120 15.590239 3
84 Mg .000000 11.692680 15.590239 3
85 Mg 7.795120 11.692680 15.590239 3
****************************************************************
NUMBER OF STATES: 164
NUMBER OF ELECTRONS: 327.00000
CHARGE: .00000
ELECTRON TEMPERATURE(KELVIN): .00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 1.0
============================================================
| pseudopotential report: version 7.3.5 date 9-17-2004 |
------------------------------------------------------------
| carbon PBE - GGA exchange-corr |
| z = 6.00 zv = 4.00 exfact = 5.00000 |
| etot = -10.72516 |
| index orbital occupation energy |
| 1 200 2.00 -1.01 |
| 2 210 2.00 -.39 |
| keyps = 3 ifpcor = 0 |
| rinner = .80 for L= 1 |
| rinner = .80 for L= 2 |
| rinner = .80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 491 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.20 1.10 2 |
| 2 0 .20 1.10 2 |
| 3 1 -.60 1.10 2 |
| 4 1 .20 1.10 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.5 date 9-17-2004 |
------------------------------------------------------------
| hydrogen PBE - GGA exchange-corr |
| z = 1.00 zv = 1.00 exfact = 5.00000 |
| etot = -.91749 |
| index orbital occupation energy |
| 1 100 1.00 -.48 |
| keyps = 3 ifpcor = 0 |
| rinner = .80 for L= 1 |
| new generation scheme: |
| nbeta = 1 kkbeta = 371 rcloc = .8000 |
| ibeta l epsilon rcut iptype |
| 1 0 -.48 .80 2 |
| npf = 6 ptryc = 10.000 |
| lloc = 1 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.5 date 10-13-2004 |
------------------------------------------------------------
| Li (Vol18) PBE - GGA exchange-corr |
| z = 3.00 zv = 1.00 exfact = 5.00000 |
| etot = -.35389 |
| index orbital occupation energy |
| 1 200 .80 -.22 |
| 2 210 .20 -.09 |
| keyps = 3 ifpcor = 0 |
| rinner = 1.00 for L= 1 |
| rinner = 1.00 for L= 2 |
| rinner = 1.00 for L= 3 |
| new generation scheme: |
| nbeta = 2 kkbeta = 529 rcloc = 1.5000 |
| ibeta l epsilon rcut iptype |
| 1 1 -.22 1.50 2 |
| 2 1 -.09 1.50 2 |
| npf = 5 ptryc = 10.000 |
| lloc = 0 eloc = -.219 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.5 date 5-20-2004 |
------------------------------------------------------------
| oxygen PBE - GGA exchange-corr |
| z = 8.00 zv = 6.00 exfact = 5.00000 |
| etot = -31.58685 |
| index orbital occupation energy |
| 1 200 2.00 -1.76 |
| 2 210 4.00 -.66 |
| keyps = 3 ifpcor = 0 |
| rinner = .70 for L= 1 |
| rinner = .70 for L= 2 |
| rinner = .70 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.76 1.30 2 |
| 2 0 -.66 1.30 2 |
| 3 1 -1.76 1.30 2 |
| 4 1 -.66 1.30 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = .000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.5 date 10-15-2004 |
------------------------------------------------------------
| mg (Vol05) PBE - GGA exchange-corr |
| z = 12.00 zv = 2.00 exfact = 5.00000 |
| etot = -1.65416 |
| index orbital occupation energy |
| 1 300 2.00 -.35 |
| keyps = 3 ifpcor = 0 |
| rinner = 1.43 for L= 1 |
| rinner = 1.43 for L= 2 |
| rinner = 1.43 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 583 rcloc = 3.1000 |
| ibeta l epsilon rcut iptype |
| 1 0 .00 3.00 0 |
| 2 0 -.35 3.00 0 |
| 3 1 .00 3.00 2 |
| 4 1 -.35 3.00 2 |
| npf = 6 ptryc = 8.000 |
| lloc = 2 eloc = .000 |
| ifqopt = 3 nqf = 6 qtryc = 8.000 |
| all electron calculation used koelling-harmon equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO VANDERBILT *
* H 1.0080 1.2000 NO VANDERBILT *
* Li 6.9390 1.2000 NO VANDERBILT *
* O 15.9994 1.2000 NO VANDERBILT *
* Mg 24.3120 1.2000 NO VANDERBILT *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 4599 36885 10 362 1438 20 1
1 4605 36883 10 362 1438 21 1
2 4605 36878 10 362 1440 20 1
3 4607 36880 10 362 1440 21 1
4 4603 36876 10 362 1440 20 1
5 4602 36836 10 361 1439 21 1
6 4607 36874 10 362 1440 20 1
7 4608 36886 10 360 1440 21 1
G=0 COMPONENT ON PROCESSOR : 5
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 56084 KBytes ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 56828 KBytes ***
************************** SUPERCELL ***************************
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 15.59024
CELL DIMENSION: 15.5902 1.0000 2.4788 .0000 .0000 .0000
VOLUME(OMEGA IN BOHR^3): 9392.85713
LATTICE VECTOR A1(BOHR): 15.5902 .0000 .0000
LATTICE VECTOR A2(BOHR): .0000 15.5902 .0000
LATTICE VECTOR A3(BOHR): .0000 .0000 38.6449
RECIP. LAT. VEC. B1(2Pi/BOHR): .0641 .0000 .0000
RECIP. LAT. VEC. B2(2Pi/BOHR): .0000 .0641 .0000
RECIP. LAT. VEC. B3(2Pi/BOHR): .0000 .0000 .0259
REAL SPACE MESH: 80 80 192
WAVEFUNCTION CUTOFF(RYDBERG): 60.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 240.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 36836
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 294998
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 85204 KBytes ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 87316 KBytes ***
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
Li SLATER ORBITALS
2S ALPHA= .6396 OCCUPATION= 1.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
Mg SLATER ORBITALS
3S ALPHA= 1.1025 OCCUPATION= 2.00
INITIALIZATION TIME: 14.34 SECONDS
*** MDPT| THE NEW SIZE OF THE PROGRAM IS 87644 KBytes ***
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 88324 KBytes ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 7.795120 7.795120 27.306541
2 H 7.795120 7.795120 25.147644
3 H 9.635137 7.390684 28.340351
4 H 6.306113 6.267280 27.493482
5 H 7.261202 9.661984 28.094097
6 Li 6.982350 6.228263 13.464477
7 O .000000 .000000 .000000
8 O 7.795120 .000000 .000000
9 O 3.897560 3.897560 .000000
10 O 11.692680 3.897560 .000000
11 O .000000 7.795120 .000000
12 O 7.795120 7.795120 .000000
13 O 3.897560 11.692680 .000000
14 O 11.692680 11.692680 .000000
15 O 3.897560 .000000 3.897560
16 O 11.692680 .000000 3.897560
17 O .000000 3.897560 3.897560
18 O 7.795120 3.897560 3.897560
19 O 3.897560 7.795120 3.897560
20 O 11.692680 7.795120 3.897560
21 O .000000 11.692680 3.897560
22 O 7.795120 11.692680 3.897560
23 O .000000 .000000 8.304941
24 O 7.795120 .000000 8.540589
25 O 3.912332 3.643317 8.077823
26 O 11.637899 3.794712 8.202851
27 O .000000 7.795120 7.853471
28 O 7.753109 7.704677 7.885135
29 O 3.855164 11.868120 8.008504
30 O 11.623556 11.487901 8.248821
31 O 3.897560 .000000 12.433077
32 O 11.692680 .000000 12.720740
33 O .000000 3.897560 12.226732
34 O 7.385923 3.584349 12.398980
35 O 3.871495 7.678040 11.988844
36 O 11.739608 7.741562 12.218235
37 O .000000 11.692680 12.078224
38 O 7.509548 11.794928 12.472523
39 O .000000 .000000 16.573190
40 O 7.795120 .000000 16.945031
41 O 3.938323 3.818224 17.138999
42 O 11.478362 3.698587 16.800346
43 O .000000 7.795120 16.663812
44 O 7.811204 8.208140 17.129770
45 O 3.875332 11.946999 16.143866
46 O 11.581092 11.884860 16.160229
47 Mg 3.897560 .000000 .000000
48 Mg 11.692680 .000000 .000000
49 Mg .000000 3.897560 .000000
50 Mg 7.795120 3.897560 .000000
51 Mg 3.897560 7.795120 .000000
52 Mg 11.692680 7.795120 .000000
53 Mg .000000 11.692680 .000000
54 Mg 7.795120 11.692680 .000000
55 Mg .000000 .000000 3.897560
56 Mg 7.795120 .000000 3.897560
57 Mg 3.897560 3.897560 3.897560
58 Mg 11.692680 3.897560 3.897560
59 Mg .000000 7.795120 3.897560
60 Mg 7.795120 7.795120 3.897560
61 Mg 3.897560 11.692680 3.897560
62 Mg 11.692680 11.692680 3.897560
63 Mg 3.897560 .000000 8.178132
64 Mg 11.692680 .000000 8.134477
65 Mg .000000 3.897560 7.941304
66 Mg 7.563510 3.831332 7.936632
67 Mg 3.868531 7.707202 8.039474
68 Mg 11.189914 7.823139 8.368366
69 Mg .000000 11.692680 8.039984
70 Mg 7.504131 11.545547 8.247890
71 Mg .000000 .000000 12.733529
72 Mg 7.795120 .000000 12.413532
73 Mg 3.672158 3.654386 12.211637
74 Mg 11.567035 3.910805 12.545882
75 Mg .000000 7.795120 11.986284
76 Mg 3.968709 11.889655 12.353014
77 Mg 11.333780 11.364471 12.237005
78 Mg 3.897560 .000000 16.452019
79 Mg 11.692680 .000000 16.257182
80 Mg .000000 3.897560 16.795759
81 Mg 7.822705 3.884345 17.310925
82 Mg 3.959352 8.068634 16.570134
83 Mg 11.590451 7.858205 16.143084
84 Mg -.379206 11.514306 15.952804
85 Mg 7.873672 11.941097 16.492556
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 114
FIXED COORDINATES
NR TYPE X Y Z
1 C FIX FIX FIX
2 H FIX FIX VAR
7 O FIX FIX FIX
8 O FIX FIX FIX
9 O FIX FIX FIX
10 O FIX FIX FIX
11 O FIX FIX FIX
12 O FIX FIX FIX
13 O FIX FIX FIX
14 O FIX FIX FIX
15 O FIX FIX FIX
16 O FIX FIX FIX
17 O FIX FIX FIX
18 O FIX FIX FIX
19 O FIX FIX FIX
20 O FIX FIX FIX
21 O FIX FIX FIX
22 O FIX FIX FIX
23 O FIX FIX VAR
24 O FIX FIX VAR
27 O FIX FIX VAR
31 O FIX FIX VAR
32 O FIX FIX VAR
33 O FIX FIX VAR
37 O FIX FIX VAR
39 O FIX FIX VAR
40 O FIX FIX VAR
43 O FIX FIX VAR
47 Mg FIX FIX FIX
48 Mg FIX FIX FIX
49 Mg FIX FIX FIX
50 Mg FIX FIX FIX
51 Mg FIX FIX FIX
52 Mg FIX FIX FIX
53 Mg FIX FIX FIX
54 Mg FIX FIX FIX
55 Mg FIX FIX FIX
56 Mg FIX FIX FIX
57 Mg FIX FIX FIX
58 Mg FIX FIX FIX
59 Mg FIX FIX FIX
60 Mg FIX FIX FIX
61 Mg FIX FIX FIX
62 Mg FIX FIX FIX
63 Mg FIX FIX VAR
64 Mg FIX FIX VAR
65 Mg FIX FIX VAR
69 Mg FIX FIX VAR
71 Mg FIX FIX VAR
72 Mg FIX FIX VAR
75 Mg FIX FIX VAR
78 Mg FIX FIX VAR
79 Mg FIX FIX VAR
80 Mg FIX FIX VAR
EWALD| SUM IN REAL SPACE OVER 9* 9* 9 CELLS
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 7.795120 7.795120 27.306541
2 H 7.795120 7.795120 25.147644
3 H 9.635137 7.390684 28.340351
4 H 6.306113 6.267280 27.493482
5 H 7.261202 9.661984 28.094097
6 Li 6.982350 6.228263 13.464477
7 O .000000 .000000 .000000
8 O 7.795120 .000000 .000000
9 O 3.897560 3.897560 .000000
10 O 11.692680 3.897560 .000000
11 O .000000 7.795120 .000000
12 O 7.795120 7.795120 .000000
13 O 3.897560 11.692680 .000000
14 O 11.692680 11.692680 .000000
15 O 3.897560 .000000 3.897560
16 O 11.692680 .000000 3.897560
17 O .000000 3.897560 3.897560
18 O 7.795120 3.897560 3.897560
19 O 3.897560 7.795120 3.897560
20 O 11.692680 7.795120 3.897560
21 O .000000 11.692680 3.897560
22 O 7.795120 11.692680 3.897560
23 O .000000 .000000 8.304941
24 O 7.795120 .000000 8.540589
25 O 3.912332 3.643317 8.077823
26 O 11.637899 3.794712 8.202851
27 O .000000 7.795120 7.853471
28 O 7.753109 7.704677 7.885135
29 O 3.855164 11.868120 8.008504
30 O 11.623556 11.487901 8.248821
31 O 3.897560 .000000 12.433077
32 O 11.692680 .000000 12.720740
33 O .000000 3.897560 12.226732
34 O 7.385923 3.584349 12.398980
35 O 3.871495 7.678040 11.988844
36 O 11.739608 7.741562 12.218235
37 O .000000 11.692680 12.078224
38 O 7.509548 11.794928 12.472523
39 O .000000 .000000 16.573190
40 O 7.795120 .000000 16.945031
41 O 3.938323 3.818224 17.138999
42 O 11.478362 3.698587 16.800346
43 O .000000 7.795120 16.663812
44 O 7.811204 8.208140 17.129770
45 O 3.875332 11.946999 16.143866
46 O 11.581092 11.884860 16.160229
47 Mg 3.897560 .000000 .000000
48 Mg 11.692680 .000000 .000000
49 Mg .000000 3.897560 .000000
50 Mg 7.795120 3.897560 .000000
51 Mg 3.897560 7.795120 .000000
52 Mg 11.692680 7.795120 .000000
53 Mg .000000 11.692680 .000000
54 Mg 7.795120 11.692680 .000000
55 Mg .000000 .000000 3.897560
56 Mg 7.795120 .000000 3.897560
57 Mg 3.897560 3.897560 3.897560
58 Mg 11.692680 3.897560 3.897560
59 Mg .000000 7.795120 3.897560
60 Mg 7.795120 7.795120 3.897560
61 Mg 3.897560 11.692680 3.897560
62 Mg 11.692680 11.692680 3.897560
63 Mg 3.897560 .000000 8.178132
64 Mg 11.692680 .000000 8.134477
65 Mg .000000 3.897560 7.941304
66 Mg 7.563510 3.831332 7.936632
67 Mg 3.868531 7.707202 8.039474
68 Mg 11.189914 7.823139 8.368366
69 Mg .000000 11.692680 8.039984
70 Mg 7.504131 11.545547 8.247890
71 Mg .000000 .000000 12.733529
72 Mg 7.795120 .000000 12.413532
73 Mg 3.672158 3.654386 12.211637
74 Mg 11.567035 3.910805 12.545882
75 Mg .000000 7.795120 11.986284
76 Mg 3.968709 11.889655 12.353014
77 Mg 11.333780 11.364471 12.237005
78 Mg 3.897560 .000000 16.452019
79 Mg 11.692680 .000000 16.257182
80 Mg .000000 3.897560 16.795759
81 Mg 7.822705 3.884345 17.310925
82 Mg 3.959352 8.068634 16.570134
83 Mg 11.590451 7.858205 16.143084
84 Mg -.379206 11.514306 15.952804
85 Mg 7.873672 11.941097 16.492556
****************************************************************
CPU TIME FOR INITIALIZATION: 41.21 SECONDS
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 7.7951 7.7951 27.3065 0.000E+00 0.000E+00 0.000E+00
2 H 7.7951 7.7951 25.1482 0.000E+00 0.000E+00 2.207E-02
3 H 9.6355 7.3932 28.3430 -1.556E-02 -7.647E-03 -2.031E-02
4 H 6.3069 6.2626 27.4925 1.332E-02 1.477E-02 1.685E-02
5 H 7.2576 9.6598 28.0929 -9.619E-03 -6.853E-03 -7.755E-03
6 Li 6.9828 6.2296 13.4658 -5.079E-03 -2.767E-03 -2.606E-03
7 O .0000 .0000 .0000 0.000E+00 0.000E+00 0.000E+00
8 O 7.7951 .0000 .0000 0.000E+00 0.000E+00 0.000E+00
9 O 3.8976 3.8976 .0000 0.000E+00 0.000E+00 0.000E+00
10 O 11.6927 3.8976 .0000 0.000E+00 0.000E+00 0.000E+00
11 O .0000 7.7951 .0000 0.000E+00 0.000E+00 0.000E+00
12 O 7.7951 7.7951 .0000 0.000E+00 0.000E+00 0.000E+00
13 O 3.8976 11.6927 .0000 0.000E+00 0.000E+00 0.000E+00
14 O 11.6927 11.6927 .0000 0.000E+00 0.000E+00 0.000E+00
15 O 3.8976 .0000 3.8976 0.000E+00 0.000E+00 0.000E+00
16 O 11.6927 .0000 3.8976 0.000E+00 0.000E+00 0.000E+00
17 O .0000 3.8976 3.8976 0.000E+00 0.000E+00 0.000E+00
18 O 7.7951 3.8976 3.8976 0.000E+00 0.000E+00 0.000E+00
19 O 3.8976 7.7951 3.8976 0.000E+00 0.000E+00 0.000E+00
20 O 11.6927 7.7951 3.8976 0.000E+00 0.000E+00 0.000E+00
21 O .0000 11.6927 3.8976 0.000E+00 0.000E+00 0.000E+00
22 O 7.7951 11.6927 3.8976 0.000E+00 0.000E+00 0.000E+00
23 O .0000 .0000 8.3047 0.000E+00 0.000E+00 -1.340E-02
24 O 7.7951 .0000 8.5415 0.000E+00 0.000E+00 -1.890E-02
25 O 3.9121 3.6435 8.0783 -1.090E-02 2.220E-02 3.915E-03
26 O 11.6381 3.7942 8.2028 -1.292E-02 5.953E-03 -3.779E-03
27 O .0000 7.7951 7.8528 0.000E+00 0.000E+00 1.714E-02
28 O 7.7532 7.7046 7.8848 -3.243E-02 -3.896E-03 -5.611E-03
29 O 3.8541 11.8679 8.0087 6.713E-03 -1.942E-02 7.087E-03
30 O 11.6230 11.4881 8.2485 -2.914E-03 2.092E-02 2.424E-03
31 O 3.8976 .0000 12.4331 0.000E+00 0.000E+00 -1.264E-02
32 O 11.6927 .0000 12.7217 0.000E+00 0.000E+00 -2.950E-02
33 O .0000 3.8976 12.2269 0.000E+00 0.000E+00 1.020E-02
34 O 7.3862 3.5837 12.3995 2.526E-02 3.386E-02 -3.891E-02
35 O 3.8725 7.6780 11.9898 -8.016E-03 1.584E-02 6.439E-03
36 O 11.7390 7.7417 12.2183 1.624E-02 -1.392E-02 1.308E-02
37 O .0000 11.6927 12.0778 0.000E+00 0.000E+00 1.621E-02
38 O 7.5096 11.7947 12.4731 1.370E-02 4.247E-02 -1.526E-02
39 O .0000 .0000 16.5741 0.000E+00 0.000E+00 -1.653E-02
40 O 7.7951 .0000 16.9442 0.000E+00 0.000E+00 -1.622E-02
41 O 3.9387 3.8182 17.1383 -6.509E-03 3.701E-03 -1.515E-02
42 O 11.4792 3.6987 16.8009 5.117E-03 1.663E-02 -1.734E-02
43 O .0000 7.7951 16.6640 0.000E+00 0.000E+00 -1.953E-02
44 O 7.8109 8.2094 17.1302 9.980E-04 -4.155E-02 1.153E-03
45 O 3.8756 11.9482 16.1433 -4.377E-03 -1.926E-02 5.279E-03
46 O 11.5814 11.8837 16.1606 1.149E-02 -2.160E-02 -4.163E-03
47 Mg 3.8976 .0000 .0000 0.000E+00 0.000E+00 0.000E+00
48 Mg 11.6927 .0000 .0000 0.000E+00 0.000E+00 0.000E+00
49 Mg .0000 3.8976 .0000 0.000E+00 0.000E+00 0.000E+00
50 Mg 7.7951 3.8976 .0000 0.000E+00 0.000E+00 0.000E+00
51 Mg 3.8976 7.7951 .0000 0.000E+00 0.000E+00 0.000E+00
52 Mg 11.6927 7.7951 .0000 0.000E+00 0.000E+00 0.000E+00
53 Mg .0000 11.6927 .0000 0.000E+00 0.000E+00 0.000E+00
54 Mg 7.7951 11.6927 .0000 0.000E+00 0.000E+00 0.000E+00
55 Mg .0000 .0000 3.8976 0.000E+00 0.000E+00 0.000E+00
56 Mg 7.7951 .0000 3.8976 0.000E+00 0.000E+00 0.000E+00
57 Mg 3.8976 3.8976 3.8976 0.000E+00 0.000E+00 0.000E+00
58 Mg 11.6927 3.8976 3.8976 0.000E+00 0.000E+00 0.000E+00
59 Mg .0000 7.7951 3.8976 0.000E+00 0.000E+00 0.000E+00
60 Mg 7.7951 7.7951 3.8976 0.000E+00 0.000E+00 0.000E+00
61 Mg 3.8976 11.6927 3.8976 0.000E+00 0.000E+00 0.000E+00
62 Mg 11.6927 11.6927 3.8976 0.000E+00 0.000E+00 0.000E+00
63 Mg 3.8976 .0000 8.1782 0.000E+00 0.000E+00 -8.346E-04
64 Mg 11.6927 .0000 8.1346 0.000E+00 0.000E+00 1.115E-02
65 Mg .0000 3.8976 7.9416 0.000E+00 0.000E+00 1.266E-02
66 Mg 7.5642 3.8317 7.9366 2.320E-02 1.218E-02 1.079E-02
67 Mg 3.8682 7.7072 8.0401 1.134E-02 5.303E-03 1.154E-02
68 Mg 11.1902 7.8232 8.3684 2.607E-02 -1.821E-02 -4.006E-03
69 Mg .0000 11.6927 8.0403 0.000E+00 0.000E+00 7.892E-03
70 Mg 7.5040 11.5455 8.2482 1.324E-02 -1.589E-03 5.058E-03
71 Mg .0000 .0000 12.7336 0.000E+00 0.000E+00 -2.889E-02
72 Mg 7.7951 .0000 12.4142 0.000E+00 0.000E+00 -1.736E-03
73 Mg 3.6718 3.6546 12.2120 3.831E-03 2.948E-02 -3.372E-03
74 Mg 11.5668 3.9106 12.5466 9.596E-03 1.643E-03 -2.031E-02
75 Mg .0000 7.7951 11.9860 0.000E+00 0.000E+00 -6.264E-04
76 Mg 3.9698 11.8896 12.3537 -3.807E-03 -2.790E-02 -9.343E-05
77 Mg 11.3333 11.3649 12.2370 -2.724E-03 1.954E-02 -2.034E-03
78 Mg 3.8976 .0000 16.4524 0.000E+00 0.000E+00 1.016E-02
79 Mg 11.6927 .0000 16.2572 0.000E+00 0.000E+00 1.859E-02
80 Mg .0000 3.8976 16.7956 0.000E+00 0.000E+00 -4.539E-03
81 Mg 7.8226 3.8847 17.3113 -1.443E-02 8.175E-04 -7.212E-03
82 Mg 3.9599 8.0687 16.5690 8.709E-03 -5.814E-03 -1.274E-02
83 Mg 11.5897 7.8588 16.1427 -1.599E-02 6.711E-04 9.369E-03
84 Mg -.3796 11.5145 15.9521 2.348E-02 1.442E-02 1.581E-02
85 Mg 7.8743 11.9414 16.4934 -9.032E-03 -1.678E-02 -9.463E-03
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 327.000000
IN R-SPACE = 327.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
C 1 .114
H 4 .029
Li 1 .122
O 40 .962
Mg 39 -.071
(K+E1+L+N+X) TOTAL ENERGY = -689.42723636 A.U.
(K) KINETIC ENERGY = 285.88319195 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -500.26556519 A.U.
(S) ESELF = 537.57472284 A.U.
(R) ESR = 1.34946720 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -511.18476164 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 202.26231873 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -166.12242021 A.U.
GRADIENT CORRECTION ENERGY = -2.58037818 A.U.
NFI EKINC TEMPP EKS ECLASSIC EHAM
DIS TCPU
1 .24233 756.0 -689.42724 -689.29078 -689.04846
..103E-05 39.26
2 .24147 755.0 -689.44998 -689.31370 -689.07223
..411E-05 38.08
3 .24380 754.5 -689.30252 -689.16633 -688.92254
..922E-05 40.10
4 .24460 753.9 -689.32214 -689.18606 -688.94146
..164E-04 39.38
...
--
Dipl.Ing. Nico Zobel
Technische Universität Berlin
Institut für Energietechnik
Fachgebiet Energieverfahrenstechnik und
Umwandlungstechniken regenerativer Energien (EVUR)
Fon: +49 30 314 24381
Fax: +49 30 314 22157
Sekretariat RDH 9
Fasanenstr. 89
D-10623 Berlin
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