[CPMD-list] Help on obtaining a buckled Si(001) surface?
Thierry Deutsch
tdeutsch at cea.fr
Mon Apr 14 13:49:17 CEST 2003
Hi,
Some years ago I used CPMD to have the difference in energies for Si(001)
surfaces :
- c4x2
- p2x2
- p1x1
I have used k point and Goedecker pseudopotentials but other norm-consrving
works well.
I send you the input file in attached file.
Bye,
Thierry Deutsch
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&INFO
Fichier « d3 » : Six4-001x4-rec.d3
Surfaces (001) reconstruites 2×2 (presque 2×1) de silicium
&END INFO
&CPMD
OPTIMIZE GEOMETRY
TIMESTEP
200
FREE ENERGY FUNCTIONAL
LANCZOS PARAMETER N=5
50 8 0 1.D-10
0.01 1.D-12
0.005 1.D-14
0.001 1.D-16
0.0007 1.D-18
CONVERGENCE
5.D-4 1.D-3
BROYDEN MIXING
W02BROY=0.01 IBRESET=3 BROYMIX=0.1 NFRBROY=3
MAXCPUTIME
200000
STORE
1000 SC=2
&END CPMD
&SYSTEM
ANGSTROM
POINT GROUP
AUTO
SYMMETRY
ORTHORHOMBIC
CELL ABSOLUTE
7.6791796436859 7.6791796436859 31.720000000000
0. 0. 0. | cosinus des angles
SPHERICAL CUTOFF
15.0
KPOINTS MONKHORST-PACK MESH
2 2 1
TESR
4
STATES
150
&END SYSTEM
&ATOMS
*GOEDECKER/Si_SG_Pade
LMAX=P
64 | atomes Si
6.06928218822517 0.95989745546074 1.06875000000000 |n° 1
6.06928218822517 4.79948727730369 0.80875000000000 |n° 2
3.52969236638221 0.95989745546074 0.54875000000000 |n° 3
3.52969236638221 4.79948727730369 0.28875000000000 |n° 4
6.71928218822517 0.95989745546074 6.10875000000000 |n° 5
6.71928218822517 4.79948727730369 6.10875000000000 |n° 6
2.87969236638221 0.95989745546074 6.10875000000000 |n° 7
2.87969236638221 4.79948727730369 6.10875000000000 |n° 8
6.71928218822517 0.95989745546074 11.53875000000000 |n° 9
6.71928218822517 4.79948727730369 11.53875000000000 |n° 10
2.87969236638221 0.95989745546074 11.53875000000000 |n° 11
2.87969236638221 4.79948727730369 11.53875000000000 |n° 12
6.71928218822517 0.95989745546074 16.96875000000000 |n° 13
6.71928218822517 4.79948727730369 16.96875000000000 |n° 14
2.87969236638221 0.95989745546074 16.96875000000000 |n° 15
2.87969236638221 4.79948727730369 16.96875000000000 |n° 16
4.79948727730369 2.87969236638221 3.39375000000000 |n° 17
4.79948727730369 6.71928218822517 3.39375000000000 |n° 18
0.95989745546074 2.87969236638221 3.39375000000000 |n° 19
0.95989745546074 6.71928218822517 3.39375000000000 |n° 20
4.79948727730369 2.87969236638221 8.82375000000000 |n° 21
4.79948727730369 6.71928218822517 8.82375000000000 |n° 22
0.95989745546074 2.87969236638221 8.82375000000000 |n° 23
0.95989745546074 6.71928218822517 8.82375000000000 |n° 24
4.79948727730369 2.87969236638221 14.25375000000000 |n° 25
4.79948727730369 6.71928218822517 14.25375000000000 |n° 26
0.95989745546074 2.87969236638221 14.25375000000000 |n° 27
0.95989745546074 6.71928218822517 14.25375000000000 |n° 28
4.79948727730369 2.87969236638221 19.68375000000000 |n° 29
4.79948727730369 6.71928218822517 19.68375000000000 |n° 30
0.95989745546074 2.87969236638221 19.68375000000000 |n° 31
0.95989745546074 6.71928218822517 19.68375000000000 |n° 32
6.71928218822517 2.87969236638221 2.03625000000000 |n° 33
6.71928218822517 6.71928218822517 2.03625000000000 |n° 34
2.87969236638221 2.87969236638221 2.03625000000000 |n° 35
2.87969236638221 6.71928218822517 2.03625000000000 |n° 36
6.71928218822517 2.87969236638221 7.46625000000000 |n° 37
6.71928218822517 6.71928218822517 7.46625000000000 |n° 38
2.87969236638221 2.87969236638221 7.46625000000000 |n° 39
2.87969236638221 6.71928218822517 7.46625000000000 |n° 40
6.71928218822517 2.87969236638221 12.89625000000000 |n° 41
6.71928218822517 6.71928218822517 12.89625000000000 |n° 42
2.87969236638221 2.87969236638221 12.89625000000000 |n° 43
2.87969236638221 6.71928218822517 12.89625000000000 |n° 44
6.71928218822517 2.87969236638221 18.32625000000000 |n° 45
6.71928218822517 6.71928218822517 18.32625000000000 |n° 46
2.87969236638221 2.87969236638221 18.32625000000000 |n° 47
2.87969236638221 6.71928218822517 18.32625000000000 |n° 48
4.79948727730369 0.95989745546074 4.75125000000000 |n° 49
4.79948727730369 4.79948727730369 4.75125000000000 |n° 50
0.95989745546074 0.95989745546074 4.75125000000000 |n° 51
0.95989745546074 4.79948727730369 4.75125000000000 |n° 52
4.79948727730369 0.95989745546074 10.18125000000000 |n° 53
4.79948727730369 4.79948727730369 10.18125000000000 |n° 54
0.95989745546074 0.95989745546074 10.18125000000000 |n° 55
0.95989745546074 4.79948727730369 10.18125000000000 |n° 56
4.79948727730369 0.95989745546074 15.61125000000000 |n° 57
4.79948727730369 4.79948727730369 15.61125000000000 |n° 58
0.95989745546074 0.95989745546074 15.61125000000000 |n° 59
0.95989745546074 4.79948727730369 15.61125000000000 |n° 60
5.44948727730369 0.95989745546074 20.91125000000000 |n° 61
5.44948727730369 4.79948727730369 20.65125000000000 |n° 62
0.30989745546074 0.95989745546074 21.43125000000000 |n° 63
0.30989745546074 4.79948727730369 21.17125000000000 |n° 64
&END ATOMS
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