vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.05.11 21:51:01
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Ti_(CH3)3_DMA away from H2N-TiN surface
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
NBANDS = 2412
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.75 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: Ti_(CH3)3_DMA away from H2N-TiN surface
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.082 0.303 0.313- 49 2.11 73 2.11 41 2.11 65 2.11 40 2.11 38 2.11 9 2.99 13 2.99
25 2.99 5 2.99 10 2.99 34 2.99 2 2.99 26 2.99 12 2.99 36 2.99
2 0.249 0.470 0.412- 44 2.11 40 2.11 56 2.11 52 2.11 41 2.11 39 2.11 6 2.99 10 2.99
26 2.99 14 2.99 5 2.99 1 2.99 17 2.99 13 2.99 7 2.99 3 2.99
3 0.082 0.303 0.510- 47 2.11 71 2.11 39 2.11 63 2.11 40 2.11 11 2.99 15 2.99 27 2.99
7 2.99 10 2.99 34 2.99 2 2.99 26 2.99
4 0.249 0.470 0.214- 42 2.11 38 2.11 54 2.11 50 2.11 41 2.11 8 2.99 28 2.99 12 2.99
16 2.99 5 2.99 1 2.99 17 2.99 13 2.99
5 0.082 0.637 0.313- 45 2.11 69 2.11 41 2.11 65 2.11 44 2.11 42 2.11 9 2.99 17 2.99
29 2.99 1 2.99 6 2.99 30 2.99 2 2.99 26 2.99 8 2.99 32 2.99
6 0.249 0.803 0.412- 44 2.11 56 2.11 48 2.11 60 2.11 45 2.11 43 2.11 2 2.99 30 2.99
18 2.99 10 2.99 5 2.99 17 2.99 9 2.99 21 2.99 7 2.99 19 2.99
7 0.082 0.637 0.510- 43 2.11 67 2.11 39 2.11 63 2.11 44 2.11 19 2.99 11 2.99 31 2.99
3 2.99 6 2.99 30 2.99 2 2.99 26 2.99
8 0.249 0.803 0.214- 42 2.11 54 2.11 46 2.11 58 2.11 45 2.11 4 2.99 32 2.99 20 2.99
12 2.99 5 2.99 17 2.99 9 2.99 21 2.99
9 0.082 0.970 0.313- 49 2.11 45 2.11 73 2.11 69 2.11 48 2.11 46 2.11 1 2.99 5 2.99
21 2.99 33 2.99 10 2.99 6 2.99 34 2.99 30 2.99 12 2.99 8 2.99
10 0.249 0.137 0.412- 40 2.11 52 2.11 48 2.11 60 2.11 49 2.11 47 2.11 2 2.99 34 2.99
22 2.99 6 2.99 1 2.99 13 2.99 9 2.99 21 2.99 3 2.99 15 2.99
11 0.082 0.970 0.510- 47 2.11 43 2.11 71 2.11 67 2.11 48 2.11 3 2.99 23 2.99 7 2.99
35 2.99 10 2.99 6 2.99 34 2.99 30 2.99
12 0.249 0.137 0.214- 38 2.11 50 2.11 46 2.11 58 2.11 49 2.11 36 2.99 4 2.99 24 2.99
8 2.99 1 2.99 13 2.99 9 2.99 21 2.99
13 0.416 0.303 0.313- 49 2.11 61 2.11 53 2.11 41 2.11 52 2.11 50 2.11 21 2.99 1 2.99
25 2.99 17 2.99 22 2.99 10 2.99 2 2.99 14 2.99 24 2.99 12 2.99
14 0.582 0.470 0.412- 68 2.11 64 2.11 56 2.11 52 2.11 53 2.11 51 2.11 18 2.99 22 2.99
26 2.99 2 2.99 29 2.99 25 2.99 17 2.99 13 2.99 31 2.99 27 2.99
15 0.416 0.303 0.510- 47 2.11 59 2.11 51 2.11 39 2.11 52 2.11 23 2.99 27 2.99 3 2.99
19 2.99 22 2.99 10 2.99 14 2.99 2 2.99
16 0.582 0.470 0.214- 66 2.11 62 2.11 54 2.11 50 2.11 53 2.11 20 2.99 28 2.99 24 2.99
4 2.99 29 2.99 25 2.99 17 2.99 13 2.99
17 0.416 0.637 0.313- 45 2.11 57 2.11 53 2.11 41 2.11 56 2.11 54 2.11 5 2.99 21 2.99
29 2.99 13 2.99 6 2.99 18 2.99 14 2.99 2 2.99 8 2.99 20 2.99
18 0.582 0.803 0.412- 68 2.11 56 2.11 72 2.11 60 2.11 57 2.11 55 2.11 14 2.99 30 2.99
6 2.99 22 2.99 29 2.99 17 2.99 33 2.99 21 2.99 31 2.99 19 2.99
19 0.416 0.637 0.510- 43 2.11 55 2.11 51 2.11 39 2.11 56 2.11 74 2.20 7 2.99 23 2.99
31 2.99 15 2.99 6 2.99 18 2.99 2 2.99 14 2.99
20 0.582 0.803 0.214- 66 2.11 54 2.11 70 2.11 58 2.11 57 2.11 16 2.99 32 2.99 8 2.99
24 2.99 29 2.99 17 2.99 33 2.99 21 2.99
21 0.416 0.970 0.313- 49 2.11 61 2.11 57 2.11 45 2.11 60 2.11 58 2.11 13 2.99 9 2.99
17 2.99 33 2.99 22 2.99 10 2.99 6 2.99 18 2.99 24 2.99 12 2.99
22 0.582 0.137 0.412- 64 2.11 52 2.11 72 2.11 60 2.11 61 2.11 59 2.11 14 2.99 34 2.99
10 2.99 18 2.99 25 2.99 13 2.99 33 2.99 21 2.99 27 2.99 15 2.99
23 0.416 0.970 0.510- 47 2.11 59 2.11 55 2.11 43 2.11 60 2.11 15 2.99 35 2.99 11 2.99
19 2.99 10 2.99 22 2.99 6 2.99 18 2.99
24 0.582 0.137 0.214- 62 2.11 50 2.11 70 2.11 58 2.11 61 2.11 36 2.99 16 2.99 12 2.99
20 2.99 25 2.99 13 2.99 33 2.99 21 2.99
25 0.749 0.303 0.313- 61 2.11 73 2.11 53 2.11 65 2.11 64 2.11 62 2.11 33 2.99 13 2.99
1 2.99 29 2.99 22 2.99 34 2.99 14 2.99 26 2.99 24 2.99 36 2.99
26 0.916 0.470 0.412- 44 2.11 68 2.11 64 2.11 40 2.11 65 2.11 63 2.11 30 2.99 14 2.99
2 2.99 34 2.99 5 2.99 29 2.99 25 2.99 1 2.99 31 2.99 7 2.99
27 0.749 0.303 0.510- 59 2.11 71 2.11 51 2.11 63 2.11 64 2.11 35 2.99 15 2.99 3 2.99
31 2.99 22 2.99 34 2.99 14 2.99 26 2.99
28 0.916 0.470 0.214- 42 2.11 66 2.11 62 2.11 38 2.11 65 2.11 32 2.99 36 2.99 16 2.99
4 2.99 29 2.99 5 2.99 1 2.99 25 2.99
29 0.749 0.637 0.313- 57 2.11 69 2.11 53 2.11 65 2.11 68 2.11 66 2.11 17 2.99 33 2.99
5 2.99 25 2.99 18 2.99 30 2.99 14 2.99 26 2.99 20 2.99 32 2.99
30 0.916 0.803 0.412- 44 2.11 68 2.11 48 2.11 72 2.11 69 2.11 67 2.11 26 2.99 18 2.99
6 2.99 34 2.99 29 2.99 5 2.99 33 2.99 9 2.99 7 2.99 31 2.99
31 0.749 0.637 0.510- 55 2.11 67 2.11 51 2.11 63 2.11 68 2.11 35 2.99 19 2.99 7 2.99
27 2.99 18 2.99 30 2.99 14 2.99 26 2.99
32 0.916 0.803 0.214- 42 2.11 66 2.11 46 2.11 70 2.11 69 2.11 28 2.99 8 2.99 20 2.99
36 2.99 5 2.99 29 2.99 9 2.99 33 2.99
33 0.749 0.970 0.313- 61 2.11 57 2.11 73 2.11 69 2.11 72 2.11 70 2.11 25 2.99 21 2.99
29 2.99 9 2.99 22 2.99 18 2.99 34 2.99 30 2.99 24 2.99 20 2.99
34 0.916 0.137 0.412- 40 2.11 64 2.11 48 2.11 72 2.11 73 2.11 71 2.11 10 2.99 22 2.99
26 2.99 30 2.99 1 2.99 25 2.99 9 2.99 33 2.99 3 2.99 27 2.99
35 0.749 0.970 0.510- 59 2.11 55 2.11 71 2.11 67 2.11 72 2.11 27 2.99 31 2.99 23 2.99
11 2.99 22 2.99 18 2.99 34 2.99 30 2.99
36 0.916 0.137 0.214- 38 2.11 62 2.11 46 2.11 70 2.11 73 2.11 28 2.99 12 2.99 24 2.99
32 2.99 25 2.99 1 2.99 33 2.99 9 2.99
37 0.520 0.487 0.868- 75 2.22 95 2.22 97 2.22 96 2.22
38 0.082 0.303 0.214- 12 2.11 36 2.11 4 2.11 28 2.11 1 2.11
39 0.249 0.470 0.510- 7 2.11 3 2.11 19 2.11 15 2.11 2 2.11
40 0.082 0.303 0.412- 10 2.11 34 2.11 2 2.11 26 2.11 1 2.11 3 2.11
41 0.249 0.470 0.313- 5 2.11 1 2.11 17 2.11 13 2.11 2 2.11 4 2.11
42 0.082 0.637 0.214- 8 2.11 32 2.11 4 2.11 28 2.11 5 2.11
43 0.249 0.803 0.510- 7 2.11 19 2.11 11 2.11 23 2.11 6 2.11
44 0.082 0.637 0.412- 6 2.11 30 2.11 2 2.11 26 2.11 5 2.11 7 2.11
45 0.249 0.803 0.313- 5 2.11 17 2.11 9 2.11 21 2.11 6 2.11 8 2.11
46 0.082 0.970 0.214- 12 2.11 8 2.11 36 2.11 32 2.11 9 2.11
47 0.249 0.137 0.510- 3 2.11 15 2.11 11 2.11 23 2.11 10 2.11
48 0.082 0.970 0.412- 10 2.11 6 2.11 34 2.11 30 2.11 9 2.11 11 2.11
49 0.249 0.137 0.313- 1 2.11 13 2.11 9 2.11 21 2.11 10 2.11 12 2.11
50 0.416 0.303 0.214- 12 2.11 24 2.11 16 2.11 4 2.11 13 2.11
51 0.582 0.470 0.510- 31 2.11 27 2.11 19 2.11 15 2.11 14 2.11
52 0.416 0.303 0.412- 10 2.11 22 2.11 14 2.11 2 2.11 13 2.11 15 2.11
53 0.582 0.470 0.313- 29 2.11 25 2.11 17 2.11 13 2.11 14 2.11 16 2.11
54 0.416 0.637 0.214- 8 2.11 20 2.11 16 2.11 4 2.11 17 2.11
55 0.582 0.803 0.510- 31 2.11 19 2.11 35 2.11 23 2.11 18 2.11
56 0.416 0.637 0.412- 6 2.11 18 2.11 14 2.11 2 2.11 17 2.11 19 2.11
57 0.582 0.803 0.313- 29 2.11 17 2.11 33 2.11 21 2.11 18 2.11 20 2.11
58 0.416 0.970 0.214- 12 2.11 24 2.11 20 2.11 8 2.11 21 2.11
59 0.582 0.137 0.510- 27 2.11 15 2.11 35 2.11 23 2.11 22 2.11
60 0.416 0.970 0.412- 10 2.11 22 2.11 18 2.11 6 2.11 21 2.11 23 2.11
61 0.582 0.137 0.313- 25 2.11 13 2.11 33 2.11 21 2.11 22 2.11 24 2.11
62 0.749 0.303 0.214- 24 2.11 36 2.11 16 2.11 28 2.11 25 2.11
63 0.916 0.470 0.510- 7 2.11 31 2.11 27 2.11 3 2.11 26 2.11
64 0.749 0.303 0.412- 22 2.11 34 2.11 14 2.11 26 2.11 25 2.11 27 2.11
65 0.916 0.470 0.313- 5 2.11 29 2.11 25 2.11 1 2.11 26 2.11 28 2.11
66 0.749 0.637 0.214- 20 2.11 32 2.11 16 2.11 28 2.11 29 2.11
67 0.916 0.803 0.510- 7 2.11 31 2.11 11 2.11 35 2.11 30 2.11
68 0.749 0.637 0.412- 18 2.11 30 2.11 14 2.11 26 2.11 29 2.11 31 2.11
69 0.916 0.803 0.313- 5 2.11 29 2.11 9 2.11 33 2.11 30 2.11 32 2.11
70 0.749 0.970 0.214- 24 2.11 20 2.11 36 2.11 32 2.11 33 2.11
71 0.916 0.137 0.510- 3 2.11 27 2.11 11 2.11 35 2.11 34 2.11
72 0.749 0.970 0.412- 22 2.11 18 2.11 34 2.11 30 2.11 33 2.11 35 2.11
73 0.916 0.137 0.313- 1 2.11 25 2.11 9 2.11 33 2.11 34 2.11 36 2.11
74 0.416 0.637 0.613- 77 1.11 76 1.11 19 2.20
75 0.293 0.482 0.827- 93 1.52 94 1.53 37 2.22
76 0.385 0.524 0.630- 74 1.11
77 0.333 0.719 0.630- 74 1.11
78 0.281 0.245 0.840- 93 1.09
79 0.196 0.353 0.900- 93 1.09
80 0.106 0.333 0.827- 93 1.09
81 0.100 0.624 0.829- 94 1.09
82 0.191 0.602 0.902- 94 1.09
83 0.271 0.717 0.844- 94 1.09
84 0.617 0.658 0.968- 95 1.09
85 0.596 0.776 0.902- 95 1.09
86 0.437 0.720 0.946- 95 1.09
87 0.760 0.399 0.794- 96 1.09
88 0.632 0.501 0.747- 96 1.09
89 0.757 0.598 0.797- 96 1.09
90 0.454 0.243 0.943- 97 1.09
91 0.610 0.198 0.895- 97 1.09
92 0.635 0.310 0.963- 97 1.09
93 0.213 0.343 0.850- 78 1.09 79 1.09 80 1.09 75 1.52
94 0.208 0.616 0.852- 83 1.09 82 1.09 81 1.09 75 1.53
95 0.546 0.686 0.929- 86 1.09 85 1.09 84 1.09 37 2.22
96 0.689 0.497 0.792- 88 1.09 89 1.09 87 1.09 37 2.22
97 0.560 0.283 0.924- 90 1.09 91 1.09 92 1.09 37 2.22
LATTYP: Found a simple tetragonal cell.
ALAT = 8.9691300000
C/A-ratio = 2.3922253329
Lattice vectors:
A1 = ( 8.9691300000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 8.9691300000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.4561800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1726.0487
direct lattice vectors reciprocal lattice vectors
8.969130000 0.000000000 0.000000000 0.111493534 0.000000000 0.000000000
0.000000000 8.969130000 0.000000000 0.000000000 0.111493534 0.000000000
0.000000000 0.000000000 21.456180000 0.000000000 0.000000000 0.046606619
length of vectors
8.969130000 8.969130000 21.456180000 0.111493534 0.111493534 0.046606619
position of ions in fractional coordinates (direct lattice)
0.082197040 0.303487180 0.313012110
0.248863700 0.470153850 0.411540590
0.082197040 0.303487180 0.510069080
0.248863700 0.470153850 0.214483620
0.082197040 0.636820520 0.313012110
0.248863700 0.803487180 0.411540590
0.082197040 0.636820520 0.510069080
0.248863700 0.803487180 0.214483620
0.082197040 0.970153850 0.313012110
0.248863700 0.136820520 0.411540590
0.082197040 0.970153850 0.510069080
0.248863700 0.136820520 0.214483620
0.415530370 0.303487180 0.313012110
0.582197040 0.470153850 0.411540590
0.415530370 0.303487180 0.510069080
0.582197040 0.470153850 0.214483620
0.415530370 0.636820520 0.313012110
0.582197040 0.803487180 0.411540590
0.415530370 0.636820520 0.510069080
0.582197040 0.803487180 0.214483620
0.415530370 0.970153850 0.313012110
0.582197040 0.136820520 0.411540590
0.415530370 0.970153850 0.510069080
0.582197040 0.136820520 0.214483620
0.748863700 0.303487180 0.313012110
0.915530370 0.470153850 0.411540590
0.748863700 0.303487180 0.510069080
0.915530370 0.470153850 0.214483620
0.748863700 0.636820520 0.313012110
0.915530370 0.803487180 0.411540590
0.748863700 0.636820520 0.510069080
0.915530370 0.803487180 0.214483620
0.748863700 0.970153850 0.313012110
0.915530370 0.136820520 0.411540590
0.748863700 0.970153850 0.510069080
0.915530370 0.136820520 0.214483620
0.520161560 0.486970210 0.867780730
0.082197040 0.303487180 0.214483620
0.248863700 0.470153850 0.510069080
0.082197040 0.303487180 0.411540590
0.248863700 0.470153850 0.313012110
0.082197040 0.636820520 0.214483620
0.248863700 0.803487180 0.510069080
0.082197040 0.636820520 0.411540590
0.248863700 0.803487180 0.313012110
0.082197040 0.970153850 0.214483620
0.248863700 0.136820520 0.510069080
0.082197040 0.970153850 0.411540590
0.248863700 0.136820520 0.313012110
0.415530370 0.303487180 0.214483620
0.582197040 0.470153850 0.510069080
0.415530370 0.303487180 0.411540590
0.582197040 0.470153850 0.313012110
0.415530370 0.636820520 0.214483620
0.582197040 0.803487180 0.510069080
0.415530370 0.636820520 0.411540590
0.582197040 0.803487180 0.313012110
0.415530370 0.970153850 0.214483620
0.582197040 0.136820520 0.510069080
0.415530370 0.970153850 0.411540590
0.582197040 0.136820520 0.313012110
0.748863700 0.303487180 0.214483620
0.915530370 0.470153850 0.510069080
0.748863700 0.303487180 0.411540590
0.915530370 0.470153850 0.313012110
0.748863700 0.636820520 0.214483620
0.915530370 0.803487180 0.510069080
0.748863700 0.636820520 0.411540590
0.915530370 0.803487180 0.313012110
0.748863700 0.970153850 0.214483620
0.915530370 0.136820520 0.510069080
0.748863700 0.970153850 0.411540590
0.915530370 0.136820520 0.313012110
0.415530370 0.636820520 0.612603640
0.293204560 0.482066100 0.826555700
0.385331360 0.524116300 0.629848100
0.333025200 0.719325760 0.629848110
0.280782220 0.245222580 0.840406920
0.195507730 0.352820360 0.900296690
0.105837080 0.333097330 0.826716300
0.099519370 0.623600190 0.829022440
0.190516650 0.601800260 0.902211180
0.270819910 0.717471340 0.843763010
0.617343770 0.657794840 0.967965220
0.595618690 0.776305890 0.902021090
0.436612490 0.720179120 0.945729560
0.760322600 0.399213770 0.794177560
0.632494440 0.500594170 0.746928240
0.756509890 0.597529050 0.797467900
0.454006440 0.243004190 0.942905840
0.609925750 0.197507850 0.895272810
0.634602210 0.310074810 0.962839960
0.213398860 0.343461390 0.850216030
0.207566010 0.615837230 0.852266490
0.545509840 0.685654510 0.928578920
0.688814990 0.497405140 0.791908120
0.559505940 0.283409840 0.924363810
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.055746767 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055746767 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046606619 0.000000000 0.000000000 1.000000000
Length of vectors
0.055746767 0.055746767 0.046606619
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.055747 0.000000 0.000000 1.000000
0.000000 0.055747 0.000000 1.000000
0.055747 0.055747 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 2412
number of dos NEDOS = 301 number of ions NIONS = 97
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 248832
max r-space proj IRMAX = 2754 max aug-charges IRDMAX= 5796
dimension x,y,z NGX = 48 NGY = 48 NGZ = 108
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 216
support grid NGXF= 96 NGYF= 96 NGZF= 216
ions per type = 37 38 17 5
NGX,Y,Z is equivalent to a cutoff of 8.90, 8.90, 8.37 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.79, 17.79, 16.74 a.u.
SYSTEM = Ti_(CH3)3_DMA away from H2N-TiN surface
POSCAR = Ti_(CH3)3_DMA away from H2N-TiN surface
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 14.63 14.63 34.99*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.184E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 47.88 14.00 1.00 12.01
Ionic Valenz
ZVAL = 12.00 5.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.75 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 671.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.10E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.79 120.08
Fermi-wavevector in a.u.,A,eV,Ry = 1.194808 2.257859 19.423205 1.427565
Thomas-Fermi vector in A = 2.330789
Write flags
LWAVE = T write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 2076
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1726.05
direct lattice vectors reciprocal lattice vectors
8.969130000 0.000000000 0.000000000 0.111493534 0.000000000 0.000000000
0.000000000 8.969130000 0.000000000 0.000000000 0.111493534 0.000000000
0.000000000 0.000000000 21.456180000 0.000000000 0.000000000 0.046606619
length of vectors
8.969130000 8.969130000 21.456180000 0.111493534 0.111493534 0.046606619
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05574677 0.00000000 0.00000000 0.250
0.00000000 0.05574677 0.00000000 0.250
0.05574677 0.05574677 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.08219704 0.30348718 0.31301211
0.24886370 0.47015385 0.41154059
0.08219704 0.30348718 0.51006908
0.24886370 0.47015385 0.21448362
0.08219704 0.63682052 0.31301211
0.24886370 0.80348718 0.41154059
0.08219704 0.63682052 0.51006908
0.24886370 0.80348718 0.21448362
0.08219704 0.97015385 0.31301211
0.24886370 0.13682052 0.41154059
0.08219704 0.97015385 0.51006908
0.24886370 0.13682052 0.21448362
0.41553037 0.30348718 0.31301211
0.58219704 0.47015385 0.41154059
0.41553037 0.30348718 0.51006908
0.58219704 0.47015385 0.21448362
0.41553037 0.63682052 0.31301211
0.58219704 0.80348718 0.41154059
0.41553037 0.63682052 0.51006908
0.58219704 0.80348718 0.21448362
0.41553037 0.97015385 0.31301211
0.58219704 0.13682052 0.41154059
0.41553037 0.97015385 0.51006908
0.58219704 0.13682052 0.21448362
0.74886370 0.30348718 0.31301211
0.91553037 0.47015385 0.41154059
0.74886370 0.30348718 0.51006908
0.91553037 0.47015385 0.21448362
0.74886370 0.63682052 0.31301211
0.91553037 0.80348718 0.41154059
0.74886370 0.63682052 0.51006908
0.91553037 0.80348718 0.21448362
0.74886370 0.97015385 0.31301211
0.91553037 0.13682052 0.41154059
0.74886370 0.97015385 0.51006908
0.91553037 0.13682052 0.21448362
0.52016156 0.48697021 0.86778073
0.08219704 0.30348718 0.21448362
0.24886370 0.47015385 0.51006908
0.08219704 0.30348718 0.41154059
0.24886370 0.47015385 0.31301211
0.08219704 0.63682052 0.21448362
0.24886370 0.80348718 0.51006908
0.08219704 0.63682052 0.41154059
0.24886370 0.80348718 0.31301211
0.08219704 0.97015385 0.21448362
0.24886370 0.13682052 0.51006908
0.08219704 0.97015385 0.41154059
0.24886370 0.13682052 0.31301211
0.41553037 0.30348718 0.21448362
0.58219704 0.47015385 0.51006908
0.41553037 0.30348718 0.41154059
0.58219704 0.47015385 0.31301211
0.41553037 0.63682052 0.21448362
0.58219704 0.80348718 0.51006908
0.41553037 0.63682052 0.41154059
0.58219704 0.80348718 0.31301211
0.41553037 0.97015385 0.21448362
0.58219704 0.13682052 0.51006908
0.41553037 0.97015385 0.41154059
0.58219704 0.13682052 0.31301211
0.74886370 0.30348718 0.21448362
0.91553037 0.47015385 0.51006908
0.74886370 0.30348718 0.41154059
0.91553037 0.47015385 0.31301211
0.74886370 0.63682052 0.21448362
0.91553037 0.80348718 0.51006908
0.74886370 0.63682052 0.41154059
0.91553037 0.80348718 0.31301211
0.74886370 0.97015385 0.21448362
0.91553037 0.13682052 0.51006908
0.74886370 0.97015385 0.41154059
0.91553037 0.13682052 0.31301211
0.41553037 0.63682052 0.61260364
0.29320456 0.48206610 0.82655570
0.38533136 0.52411630 0.62984810
0.33302520 0.71932576 0.62984811
0.28078222 0.24522258 0.84040692
0.19550773 0.35282036 0.90029669
0.10583708 0.33309733 0.82671630
0.09951937 0.62360019 0.82902244
0.19051665 0.60180026 0.90221118
0.27081991 0.71747134 0.84376301
0.61734377 0.65779484 0.96796522
0.59561869 0.77630589 0.90202109
0.43661249 0.72017912 0.94572956
0.76032260 0.39921377 0.79417756
0.63249444 0.50059417 0.74692824
0.75650989 0.59752905 0.79746790
0.45400644 0.24300419 0.94290584
0.60992575 0.19750785 0.89527281
0.63460221 0.31007481 0.96283996
0.21339886 0.34346139 0.85021603
0.20756601 0.61583723 0.85226649
0.54550984 0.68565451 0.92857892
0.68881499 0.49740514 0.79190812
0.55950594 0.28340984 0.92436381
position of ions in cartesian coordinates (Angst):
0.73723594 2.72201597 6.71604417
2.23209088 4.21687100 8.83008898
0.73723594 2.72201597 10.94413399
2.23209088 4.21687100 4.60199916
0.73723594 5.71172603 6.71604417
2.23209088 7.20658097 8.83008898
0.73723594 5.71172603 10.94413399
2.23209088 7.20658097 4.60199916
0.73723594 8.70143600 6.71604417
2.23209088 1.22716103 8.83008898
0.73723594 8.70143600 10.94413399
2.23209088 1.22716103 4.60199916
3.72694591 2.72201597 6.71604417
5.22180094 4.21687100 8.83008898
3.72694591 2.72201597 10.94413399
5.22180094 4.21687100 4.60199916
3.72694591 5.71172603 6.71604417
5.22180094 7.20658097 8.83008898
3.72694591 5.71172603 10.94413399
5.22180094 7.20658097 4.60199916
3.72694591 8.70143600 6.71604417
5.22180094 1.22716103 8.83008898
3.72694591 8.70143600 10.94413399
5.22180094 1.22716103 4.60199916
6.71665588 2.72201597 6.71604417
8.21151091 4.21687100 8.83008898
6.71665588 2.72201597 10.94413399
8.21151091 4.21687100 4.60199916
6.71665588 5.71172603 6.71604417
8.21151091 7.20658097 8.83008898
6.71665588 5.71172603 10.94413399
8.21151091 7.20658097 4.60199916
6.71665588 8.70143600 6.71604417
8.21151091 1.22716103 8.83008898
6.71665588 8.70143600 10.94413399
8.21151091 1.22716103 4.60199916
4.66539665 4.36769912 18.61925954
0.73723594 2.72201597 4.60199916
2.23209088 4.21687100 10.94413399
0.73723594 2.72201597 8.83008898
2.23209088 4.21687100 6.71604417
0.73723594 5.71172603 4.60199916
2.23209088 7.20658097 10.94413399
0.73723594 5.71172603 8.83008898
2.23209088 7.20658097 6.71604417
0.73723594 8.70143600 4.60199916
2.23209088 1.22716103 10.94413399
0.73723594 8.70143600 8.83008898
2.23209088 1.22716103 6.71604417
3.72694591 2.72201597 4.60199916
5.22180094 4.21687100 10.94413399
3.72694591 2.72201597 8.83008898
5.22180094 4.21687100 6.71604417
3.72694591 5.71172603 4.60199916
5.22180094 7.20658097 10.94413399
3.72694591 5.71172603 8.83008898
5.22180094 7.20658097 6.71604417
3.72694591 8.70143600 4.60199916
5.22180094 1.22716103 10.94413399
3.72694591 8.70143600 8.83008898
5.22180094 1.22716103 6.71604417
6.71665588 2.72201597 4.60199916
8.21151091 4.21687100 10.94413399
6.71665588 2.72201597 8.83008898
8.21151091 4.21687100 6.71604417
6.71665588 5.71172603 4.60199916
8.21151091 7.20658097 10.94413399
6.71665588 5.71172603 8.83008898
8.21151091 7.20658097 6.71604417
6.71665588 8.70143600 4.60199916
8.21151091 1.22716103 10.94413399
6.71665588 8.70143600 8.83008898
8.21151091 1.22716103 6.71604417
3.72694591 5.71172603 13.14413397
2.62978982 4.32371352 17.73472788
3.45608706 4.70086723 13.51413421
2.98694631 6.45172625 13.51413442
2.51837223 2.19943320 18.03192215
1.75353425 3.16449168 19.31692783
0.94926653 2.98759326 17.73817374
0.89260217 5.59315117 17.78765470
1.70876860 5.39762477 19.35800548
2.42901898 6.43509372 18.10393102
5.53703653 5.89984743 20.76883599
5.34218146 6.96278845 19.35392687
3.91603418 6.45938015 20.29174367
6.81943224 3.58060020 17.04001668
5.67292486 4.48989419 16.02622676
6.78523555 5.35931573 17.11061481
4.07204278 2.17953617 20.23115743
5.47050334 1.77147358 19.20913456
5.69182972 2.78110128 20.65886749
1.91400212 3.08054986 18.24238818
1.86168653 5.52352417 18.28638322
4.89274867 6.14972444 19.92375645
6.17807119 4.46129136 16.99132317
5.01828151 2.54193970 19.83331629
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31341
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31358
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31358
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 31384
maximum and minimum number of plane-waves per node : 31384 31341
maximum number of plane-waves: 31384
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 34
IXMIN= -15 IYMIN= -15 IZMIN= -34
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 140 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1370040. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 21140. kBytes
fftplans : 17844. kBytes
grid : 46080. kBytes
one-center: 1508. kBytes
wavefun : 1253468. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 69
(NGX = 96 NGY = 96 NGZ =216)
gives a total of 58029 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 671.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2631
Maximum index for augmentation-charges 1373 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 19304
total energy-change (2. order) : 0.7032875E+04 (-0.1123525E+05)
number of electron 671.0000000 magnetization
augmentation part 671.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244907.25648669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.68803367
PAW double counting = 55155.24455699 -54478.85902908
entropy T*S EENTRO = -0.00306338
eigenvalues EBANDS = -5127.70077368
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7032.87499079 eV
energy without entropy = 7032.87805417 energy(sigma->0) = 7032.87601191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 19296
total energy-change (2. order) :-0.7176450E+04 (-0.6548659E+04)
number of electron 671.0000000 magnetization
augmentation part 671.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244907.25648669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.68803367
PAW double counting = 55155.24455699 -54478.85902908
entropy T*S EENTRO = -0.05480561
eigenvalues EBANDS = -12304.09940461
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.57538237 eV
energy without entropy = -143.52057676 energy(sigma->0) = -143.55711383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 23896
total energy-change (2. order) :-0.8550976E+03 (-0.7998319E+03)
number of electron 671.0000000 magnetization
augmentation part 671.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244907.25648669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.68803367
PAW double counting = 55155.24455699 -54478.85902908
entropy T*S EENTRO = -0.09615404
eigenvalues EBANDS = -13159.15566726
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -998.67299345 eV
energy without entropy = -998.57683941 energy(sigma->0) = -998.64094210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 22816
total energy-change (2. order) :-0.5408436E+02 (-0.5248639E+02)
number of electron 671.0000000 magnetization
augmentation part 671.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244907.25648669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.68803367
PAW double counting = 55155.24455699 -54478.85902908
entropy T*S EENTRO = -0.09440085
eigenvalues EBANDS = -13213.24177929
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1052.75735230 eV
energy without entropy = -1052.66295144 energy(sigma->0) = -1052.72588535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 22608
total energy-change (2. order) :-0.8913643E+00 (-0.8909026E+00)
number of electron 671.0000092 magnetization
augmentation part 144.0063915 magnetization
Broyden mixing:
rms(total) = 0.11023E+02 rms(broyden)= 0.11021E+02
rms(prec ) = 0.11757E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244907.25648669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3162.68803367
PAW double counting = 55155.24455699 -54478.85902908
entropy T*S EENTRO = -0.09433469
eigenvalues EBANDS = -13214.13320971
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1053.64871655 eV
energy without entropy = -1053.55438186 energy(sigma->0) = -1053.61727166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 24368
total energy-change (2. order) : 0.1853020E+03 (-0.2629277E+01)
number of electron 671.0000381 magnetization
augmentation part 157.6721494 magnetization
Broyden mixing:
rms(total) = 0.66038E+01 rms(broyden)= 0.65990E+01
rms(prec ) = 0.74795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244766.35257303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3152.36947829
PAW double counting = 63472.79941732 -62898.39950873
entropy T*S EENTRO = -0.17352538
eigenvalues EBANDS = -13057.35171016
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -868.34666874 eV
energy without entropy = -868.17314336 energy(sigma->0) = -868.28882695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 23112
total energy-change (2. order) :-0.1890775E+02 (-0.4963622E+01)
number of electron 671.0000376 magnetization
augmentation part 150.8578735 magnetization
Broyden mixing:
rms(total) = 0.51283E+01 rms(broyden)= 0.51256E+01
rms(prec ) = 0.69886E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
0.8903 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -244575.44555318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.22908308
PAW double counting = 67923.99225191 -67310.16252810
entropy T*S EENTRO = 0.01720992
eigenvalues EBANDS = -13313.64663376
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -887.25441717 eV
energy without entropy = -887.27162709 energy(sigma->0) = -887.26015381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 23544
total energy-change (2. order) : 0.4358690E+02 (-0.8477856E+00)
number of electron 671.0000222 magnetization
augmentation part 146.1103259 magnetization
Broyden mixing:
rms(total) = 0.32044E+01 rms(broyden)= 0.32012E+01
rms(prec ) = 0.36492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7139
1.3289 0.4994 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245431.54713863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.70352500
PAW double counting = 70583.74618043 -69959.43131419
entropy T*S EENTRO = -0.12451883
eigenvalues EBANDS = -12424.77600203
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.66751528 eV
energy without entropy = -843.54299646 energy(sigma->0) = -843.62600901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 23848
total energy-change (2. order) : 0.1208998E+02 (-0.1035229E+01)
number of electron 671.0000314 magnetization
augmentation part 146.8365378 magnetization
Broyden mixing:
rms(total) = 0.23248E+01 rms(broyden)= 0.23241E+01
rms(prec ) = 0.34180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7209
1.5655 0.5105 0.5105 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245479.90868296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.12719845
PAW double counting = 74203.01345288 -73566.92966119
entropy T*S EENTRO = -0.12707081
eigenvalues EBANDS = -12374.51452145
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831.57753213 eV
energy without entropy = -831.45046132 energy(sigma->0) = -831.53517519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 23752
total energy-change (2. order) : 0.2624880E+01 (-0.6567649E+00)
number of electron 671.0000267 magnetization
augmentation part 147.4896390 magnetization
Broyden mixing:
rms(total) = 0.20257E+01 rms(broyden)= 0.20241E+01
rms(prec ) = 0.28922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7856
2.1950 0.7690 0.3891 0.3891 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245406.95879602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3157.50057222
PAW double counting = 75860.39467871 -75216.25273504
entropy T*S EENTRO = -0.16803082
eigenvalues EBANDS = -12452.23009393
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -828.95265192 eV
energy without entropy = -828.78462110 energy(sigma->0) = -828.89664165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 21896
total energy-change (2. order) : 0.6301179E+01 (-0.1595869E+01)
number of electron 671.0000302 magnetization
augmentation part 147.8351753 magnetization
Broyden mixing:
rms(total) = 0.90468E+00 rms(broyden)= 0.90309E+00
rms(prec ) = 0.11850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7641
2.1240 1.0211 0.4916 0.3744 0.3744 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245385.48113180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3156.93487816
PAW double counting = 79406.49830927 -78742.59488857
entropy T*S EENTRO = -0.24437038
eigenvalues EBANDS = -12486.52602219
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -822.65147256 eV
energy without entropy = -822.40710217 energy(sigma->0) = -822.57001576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 21800
total energy-change (2. order) : 0.9952004E+00 (-0.9014294E-01)
number of electron 671.0000305 magnetization
augmentation part 147.6755745 magnetization
Broyden mixing:
rms(total) = 0.11351E+01 rms(broyden)= 0.11346E+01
rms(prec ) = 0.13471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.1866 1.0937 0.5875 0.5875 0.2028 0.3042 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245442.42986649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3157.28211134
PAW double counting = 79752.19545938 -79077.69536773
entropy T*S EENTRO = -0.42711176
eigenvalues EBANDS = -12439.34324984
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.65627213 eV
energy without entropy = -821.22916036 energy(sigma->0) = -821.51390154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 20888
total energy-change (2. order) : 0.2313376E+00 (-0.5881626E+00)
number of electron 671.0000304 magnetization
augmentation part 147.2241347 magnetization
Broyden mixing:
rms(total) = 0.38371E+00 rms(broyden)= 0.38230E+00
rms(prec ) = 0.43650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
2.2470 1.1876 1.0157 0.5974 0.4202 0.3945 0.2034 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245481.50863245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3157.95240296
PAW double counting = 80103.39127160 -79421.19850411
entropy T*S EENTRO = -0.30340973
eigenvalues EBANDS = -12408.51981572
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.42493449 eV
energy without entropy = -821.12152475 energy(sigma->0) = -821.32379791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 20240
total energy-change (2. order) : 0.1062164E+00 (-0.1815300E-01)
number of electron 671.0000303 magnetization
augmentation part 147.1565309 magnetization
Broyden mixing:
rms(total) = 0.28581E+00 rms(broyden)= 0.28566E+00
rms(prec ) = 0.33662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
2.2122 1.8093 0.9623 0.6612 0.5543 0.3763 0.3763 0.2034 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245517.41422074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3158.68266739
PAW double counting = 80293.07295751 -79602.34202766
entropy T*S EENTRO = -0.30914528
eigenvalues EBANDS = -12381.77070227
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.31871809 eV
energy without entropy = -821.00957281 energy(sigma->0) = -821.21566966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 21240
total energy-change (2. order) : 0.7635474E-01 (-0.1079463E-01)
number of electron 671.0000302 magnetization
augmentation part 147.1214002 magnetization
Broyden mixing:
rms(total) = 0.19941E+00 rms(broyden)= 0.19927E+00
rms(prec ) = 0.24351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
2.2295 2.2295 1.0202 0.8246 0.5434 0.4527 0.3647 0.2035 0.2455 0.3089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1566.05615869
Ewald energy TEWEN = 181906.09604260
-Hartree energ DENC = -245553.30304490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3159.16736925
PAW double counting = 80342.69354274 -79645.59065234
entropy T*S EENTRO = -0.30118879
eigenvalues EBANDS = -12352.67014228
atomic energy EATOM = 69756.60955167
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -821.24236335 eV
energy without entropy = -820.94117456 energy(sigma->0) = -821.14196709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------