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 2024.03.19 08:19:46
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.75 0.32 1.11 0.73 0.77
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 6 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
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 0.076 0.071 0.282- 55 2.12 108 2.12 96 2.12 72 2.12 57 2.12 60 2.12 86 2.23 109 2.23
3 2.85 14 2.92 54 3.00 42 3.00 18 3.00 6 3.00 52 3.00 37 3.00
2 0.026 0.654 0.897- 136 1.25 23 2.09 5 2.66 50 2.99
3 0.020 0.022 0.382- 57 0.93 52 1.59 129 1.64 115 1.99 117 2.03 38 2.22 40 2.28 16 2.35
93 2.62 1 2.85 4 2.86 45 3.20
4 0.243 0.238 0.358- 122 1.53 115 1.67 145 1.90 60 2.12 63 2.12 57 2.12 81 2.12 75 2.12
109 2.38 35 2.63 38 2.72 3 2.86 40 3.00 10 3.00 16 3.00 22 3.00
5 0.888 0.636 0.982- 11 2.40 2 2.66 23 3.07
6 0.243 0.238 0.205- 124 0.70 60 2.12 61 2.12 55 2.12 79 2.12 73 2.12 112 2.26 111 2.47
1 3.00 7 3.00 19 3.00 25 3.00 42 3.00 12 3.00 24 3.00 18 3.00
7 0.076 0.404 0.282- 61 2.12 102 2.12 96 2.12 66 2.12 63 2.12 60 2.12 48 3.00 42 3.00
12 3.00 6 3.00 46 3.00 13 3.00 43 3.00 40 3.00 10 3.00 4 3.00
8 0.887 0.672 0.313- 102 1.27 46 1.56 49 1.67 117 1.86 105 1.90 13 2.00 148 2.09 154 2.19
69 2.19 108 2.27 58 2.37 52 2.44 43 2.87 7 3.07 48 3.13 28 3.20
9 0.896 0.720 0.521- 128 1.45 127 1.47 21 1.82 65 2.63 27 2.74
10 0.243 0.571 0.358- 145 1.20 63 2.12 81 2.12 66 2.12 69 2.12 87 2.12 46 3.00 28 3.00
4 3.00 7 3.00 25 3.00 13 3.00 31 3.00 16 3.00
11 0.086 0.682 0.038- 92 0.38 119 1.86 110 1.94 5 2.40 23 3.01
12 0.243 0.571 0.205- 133 1.47 66 2.12 61 2.12 79 2.12 67 2.12 85 2.12 39 2.85 7 3.00
25 3.00 13 3.00 31 3.00 48 3.00 30 3.00 6 3.00 18 3.00 51 3.15
13 0.076 0.738 0.282- 154 0.38 8 2.00 67 2.12 108 2.12 102 2.12 69 2.12 72 2.12 66 2.12
117 2.42 86 2.57 54 3.00 48 3.00 18 3.00 12 3.00 7 3.00 49 3.00
14 0.797 0.185 0.243- 42 1.54 96 1.54 91 1.55 37 1.56 114 1.82 144 2.03 97 2.29 43 2.29
24 2.30 78 2.30 1 2.92 54 2.92 7 3.37 40 3.38 36 3.38
15 0.986 0.406 0.448- 65 1.49 64 1.78 33 2.04 27 2.14 149 2.46 38 2.47 63 2.63 21 2.85
46 2.99 40 3.00 32 3.31
16 0.243 0.904 0.358- 123 0.83 109 1.26 129 1.68 134 1.98 57 2.12 75 2.12 72 2.12 69 2.12
87 2.12 3 2.35 113 2.55 52 3.00 34 3.00 4 3.00 1 3.00 19 3.00
17 0.393 0.197 0.821-
18 0.243 0.904 0.205- 76 0.78 125 1.68 72 2.12 55 2.12 73 2.12 67 2.12 85 2.12 86 2.40
111 2.61 1 3.00 19 3.00 13 3.00 31 3.00 54 3.00 6 3.00 36 3.00
19 0.409 0.071 0.282- 109 1.86 134 1.95 73 2.12 90 2.12 78 2.12 72 2.12 75 2.12 60 2.12
36 3.00 24 3.00 18 3.00 6 3.00 34 3.00 37 3.00 31 3.00 22 3.00
20 0.727 0.065 0.585- 56 1.47 70 1.54 138 1.81 104 2.47 44 2.85 32 3.35
21 0.769 0.607 0.485- 64 1.62 27 1.65 9 1.82 101 1.85 33 2.76 15 2.85
22 0.576 0.238 0.358- 35 1.55 45 1.87 122 1.89 81 2.12 75 2.12 78 2.12 99 2.12 93 2.12
34 3.00 4 3.00 28 3.00 19 3.00 25 3.00 43 3.00 37 3.00 40 3.00
23 0.156 0.798 0.939- 119 2.08 2 2.09 110 2.28 11 3.01 5 3.07 29 3.41
24 0.576 0.238 0.205- 144 1.21 82 1.47 78 2.12 73 2.12 79 2.12 97 2.12 91 2.12 14 2.30
51 2.46 19 3.00 25 3.00 37 3.00 43 3.00 30 3.00 36 3.00 6 3.00
25 0.409 0.404 0.282- 79 2.12 84 2.12 78 2.12 66 2.12 81 2.12 60 2.12 82 2.63 39 2.71
30 3.00 24 3.00 12 3.00 6 3.00 28 3.00 43 3.00 31 3.00 22 3.00
26 0.997 0.994 0.128- 112 1.59 153 2.29 55 2.37 54 2.43 114 2.52 111 2.57 42 3.17 18 3.18
27 0.851 0.595 0.432- 64 0.67 21 1.65 46 2.13 15 2.14 65 2.24 105 2.60 62 2.61 33 2.68
9 2.74 28 3.22 8 3.39
28 0.576 0.571 0.358- 58 0.99 62 1.44 148 1.98 81 2.12 87 2.12 99 2.12 84 2.12 105 2.12
25 3.00 22 3.00 10 3.00 31 3.00 43 3.00 49 3.00 34 3.00 46 3.00
29 0.481 0.962 0.972- 142 1.47 107 1.52 95 1.94 23 3.41
30 0.576 0.571 0.205- 82 1.53 39 1.86 51 2.03 150 2.05 84 2.12 79 2.12 85 2.12 97 2.12
103 2.12 25 3.00 31 3.00 43 3.00 49 3.00 24 3.00 12 3.00 36 3.00
31 0.409 0.738 0.282- 150 0.98 39 1.17 134 1.38 85 2.12 84 2.12 90 2.12 87 2.12 66 2.12
72 2.12 148 2.85 30 3.00 36 3.00 12 3.00 18 3.00 49 3.00 25 3.00
32 0.027 0.270 0.558- 138 1.63 71 1.64 106 1.96 137 2.08 77 2.30 149 2.49 15 3.31 20 3.35
38 3.45
33 0.779 0.315 0.456- 64 2.01 15 2.04 27 2.68 21 2.76 35 2.97 40 3.03 38 3.28 22 3.34
45 3.48
34 0.576 0.904 0.358- 45 1.62 148 1.78 75 2.12 87 2.12 93 2.12 90 2.12 105 2.12 62 2.31
58 2.45 19 3.00 22 3.00 16 3.00 31 3.00 37 3.00 49 3.00 28 3.00
35 0.493 0.251 0.407- 122 1.11 22 1.55 81 2.08 75 2.24 45 2.57 4 2.63 33 2.97 28 3.27
36 0.576 0.904 0.205- 90 2.12 73 2.12 85 2.12 91 2.12 103 2.12 76 2.39 150 2.46 39 2.55
53 2.76 19 3.00 31 3.00 37 3.00 49 3.00 18 3.00 24 3.00 30 3.00
37 0.743 0.071 0.282- 14 1.56 91 2.12 90 2.12 108 2.12 93 2.12 78 2.12 96 2.12 45 2.55
36 3.00 54 3.00 24 3.00 42 3.00 19 3.00 49 3.00 1 3.00 34 3.00
38 0.106 0.159 0.442- 115 1.07 149 1.58 3 2.22 113 2.43 57 2.47 15 2.47 4 2.72 40 3.01
33 3.28 32 3.45
39 0.496 0.682 0.256- 150 0.29 31 1.17 84 1.42 85 1.68 30 1.86 90 2.25 49 2.39 36 2.55
66 2.59 25 2.71 148 2.82 12 2.85 28 3.09 18 3.34 43 3.42
40 0.909 0.238 0.358- 57 2.12 63 2.12 96 2.12 93 2.12 99 2.12 3 2.28 115 2.54 45 2.75
4 3.00 46 3.00 52 3.00 7 3.00 1 3.00 43 3.00 37 3.00 22 3.00
41 0.003 0.245 0.873- 135 1.83 50 2.98
42 0.909 0.238 0.205- 114 0.88 14 1.54 144 2.11 96 2.12 61 2.12 55 2.12 91 2.12 97 2.12
1 3.00 7 3.00 43 3.00 37 3.00 6 3.00 54 3.00 48 3.00 24 3.00
43 0.743 0.404 0.282- 97 2.12 84 2.12 102 2.12 99 2.12 78 2.12 96 2.12 14 2.29 8 2.87
30 3.00 48 3.00 24 3.00 42 3.00 25 3.00 7 3.00 49 3.00 28 3.00
44 0.653 0.372 0.582- 101 1.77 71 2.62 20 2.85
45 0.668 0.055 0.370- 93 0.77 34 1.62 22 1.87 75 2.35 37 2.55 35 2.57 52 2.59 40 2.75
148 2.90 3 3.20 19 3.38 33 3.48
46 0.909 0.571 0.358- 8 1.56 63 2.12 69 2.12 99 2.12 102 2.12 105 2.12 27 2.13 64 2.35
117 2.53 58 2.54 148 2.71 15 2.99 7 3.00 10 3.00 40 3.00 13 3.00
47 0.139 0.148 0.012- 98 0.94 130 2.06 110 2.59
48 0.909 0.571 0.205- 102 2.12 61 2.12 67 2.12 97 2.12 103 2.12 7 3.00 13 3.00 43 3.00
49 3.00 12 3.00 42 3.00 54 3.00 30 3.00 8 3.13
49 0.743 0.738 0.282- 148 1.59 8 1.67 58 2.08 103 2.12 105 2.12 90 2.12 84 2.12 108 2.12
102 2.12 39 2.39 150 2.56 117 2.63 36 3.00 30 3.00 48 3.00 54 3.00
50 0.927 0.498 0.808- 136 1.96 80 2.63 41 2.98 2 2.99
51 0.516 0.440 0.149- 82 1.62 79 1.86 83 1.95 30 2.03 24 2.46 97 2.59 12 3.15 53 3.40
6 3.44
52 0.909 0.904 0.358- 117 0.64 129 1.43 3 1.59 57 2.12 69 2.12 93 2.12 108 2.12 105 2.12
8 2.44 148 2.57 45 2.59 1 3.00 16 3.00 40 3.00 13 3.00 37 3.00
53 0.626 0.786 0.115- 153 1.89 68 2.02 36 2.76 30 3.20 51 3.40
54 0.909 0.904 0.205- 86 0.85 108 2.12 55 2.12 67 2.12 91 2.12 103 2.12 26 2.43 114 2.57
14 2.92 1 3.00 13 3.00 37 3.00 49 3.00 18 3.00 42 3.00 48 3.00
55 0.076 0.071 0.205- 86 1.56 112 1.65 1 2.12 54 2.12 42 2.12 18 2.12 6 2.12 26 2.37
56 0.651 0.036 0.539- 20 1.47 89 1.51 70 1.76
57 0.076 0.071 0.358- 3 0.93 52 2.12 40 2.12 16 2.12 1 2.12 4 2.12 38 2.47
58 0.641 0.645 0.342- 28 0.99 148 1.04 105 1.32 62 1.60 49 2.08 8 2.37 34 2.45 46 2.54
59 0.590 0.425 0.781- 80 1.26
60 0.243 0.238 0.282- 6 2.12 4 2.12 1 2.12 7 2.12 19 2.12 25 2.12
61 0.076 0.404 0.205- 7 2.12 48 2.12 42 2.12 12 2.12 6 2.12
62 0.594 0.677 0.397- 28 1.44 58 1.60 105 1.79 148 1.99 34 2.31 27 2.61
63 0.076 0.404 0.358- 46 2.12 40 2.12 10 2.12 7 2.12 4 2.12 15 2.63
64 0.832 0.525 0.438- 27 0.67 21 1.62 15 1.78 33 2.01 46 2.35
65 0.062 0.536 0.470- 15 1.49 27 2.24 9 2.63
66 0.243 0.571 0.282- 12 2.12 7 2.12 25 2.12 10 2.12 13 2.12 31 2.12 39 2.59
67 0.076 0.738 0.205- 133 0.76 154 1.74 13 2.12 48 2.12 54 2.12 12 2.12 18 2.12
68 0.740 0.951 0.082- 153 0.78 53 2.02
69 0.076 0.738 0.358- 117 1.70 52 2.12 46 2.12 13 2.12 16 2.12 10 2.12 8 2.19
70 0.558 0.056 0.595- 152 1.21 20 1.54 56 1.76
71 0.941 0.416 0.580- 32 1.64 44 2.62
72 0.243 0.904 0.282- 109 1.47 18 2.12 1 2.12 19 2.12 16 2.12 13 2.12 31 2.12
73 0.409 0.071 0.205- 76 1.75 19 2.12 36 2.12 24 2.12 18 2.12 6 2.12
74 0.462 0.194 0.049- 95 1.13 107 1.73
75 0.409 0.071 0.358- 109 1.70 34 2.12 22 2.12 16 2.12 19 2.12 4 2.12 35 2.24 45 2.35
76 0.315 0.908 0.190- 18 0.78 73 1.75 36 2.39
77 0.967 0.231 0.638- 106 1.53 32 2.30
78 0.576 0.238 0.282- 24 2.12 19 2.12 25 2.12 22 2.12 37 2.12 43 2.12 14 2.30
79 0.409 0.404 0.205- 82 1.46 51 1.86 25 2.12 30 2.12 24 2.12 12 2.12 6 2.12
80 0.689 0.334 0.792- 59 1.26 50 2.63
81 0.409 0.404 0.358- 35 2.08 28 2.12 22 2.12 10 2.12 25 2.12 4 2.12
82 0.572 0.401 0.203- 79 1.46 24 1.47 30 1.53 97 1.54 51 1.62 25 2.63
83 0.647 0.484 0.094- 51 1.95
84 0.576 0.571 0.282- 39 1.42 150 1.68 30 2.12 25 2.12 31 2.12 43 2.12 28 2.12 49 2.12
85 0.409 0.738 0.205- 150 1.53 39 1.68 31 2.12 30 2.12 36 2.12 18 2.12 12 2.12
86 0.982 0.935 0.222- 54 0.85 55 1.56 108 1.80 1 2.23 18 2.40 13 2.57
87 0.409 0.738 0.358- 28 2.12 34 2.12 31 2.12 16 2.12 10 2.12
88 0.846 0.108 0.681-
89 0.620 0.029 0.485- 56 1.51
90 0.576 0.904 0.282- 36 2.12 19 2.12 31 2.12 37 2.12 34 2.12 49 2.12 148 2.22 39 2.25
91 0.743 0.071 0.205- 14 1.55 114 1.65 37 2.12 36 2.12 54 2.12 24 2.12 42 2.12
92 0.098 0.708 0.048- 11 0.38
93 0.743 0.071 0.358- 45 0.77 34 2.12 52 2.12 37 2.12 22 2.12 40 2.12 3 2.62
94 0.135 0.601 0.612-
95 0.434 0.117 0.018- 107 0.93 74 1.13 29 1.94
96 0.909 0.238 0.282- 14 1.54 42 2.12 1 2.12 7 2.12 40 2.12 37 2.12 43 2.12
97 0.743 0.404 0.205- 82 1.54 43 2.12 30 2.12 48 2.12 24 2.12 42 2.12 14 2.29 51 2.59
98 0.172 0.119 0.043- 47 0.94
99 0.743 0.404 0.358- 28 2.12 46 2.12 43 2.12 22 2.12 40 2.12
100 0.229 0.817 0.647-
101 0.691 0.510 0.538- 44 1.77 21 1.85
102 0.909 0.571 0.282- 8 1.27 48 2.12 7 2.12 13 2.12 43 2.12 46 2.12 49 2.12
103 0.743 0.738 0.205- 49 2.12 36 2.12 30 2.12 48 2.12 54 2.12
104 0.835 0.916 0.651- 20 2.47
105 0.743 0.738 0.358- 148 0.87 58 1.32 62 1.79 8 1.90 49 2.12 28 2.12 34 2.12 52 2.12
46 2.12 27 2.60
106 0.121 0.196 0.617- 77 1.53 32 1.96
107 0.507 0.114 0.994- 95 0.93 29 1.52 74 1.73
108 0.909 0.904 0.282- 86 1.80 54 2.12 1 2.12 13 2.12 37 2.12 52 2.12 49 2.12 8 2.27
109 0.270 0.995 0.325- 16 1.26 72 1.47 75 1.70 19 1.86 1 2.23 4 2.38
110 0.049 0.874 0.009- 11 1.94 23 2.28 47 2.59
111 0.268 0.084 0.132- 112 1.49 6 2.47 26 2.57 18 2.61
112 0.113 0.112 0.148- 111 1.49 26 1.59 55 1.65 6 2.26
113 0.237 0.924 0.450- 38 2.43 16 2.55
114 0.874 0.179 0.183- 42 0.88 91 1.65 14 1.82 26 2.52 54 2.57
115 0.144 0.189 0.407- 38 1.07 4 1.67 3 1.99 40 2.54
116 0.881 0.594 0.699-
117 0.929 0.849 0.345- 52 0.64 129 1.24 69 1.70 8 1.86 3 2.03 13 2.42 46 2.53 49 2.63
118 0.341 0.356 0.936-
119 0.202 0.623 0.986- 11 1.86 23 2.08
120 0.222 0.795 0.128-
121 0.188 0.517 0.113-
122 0.387 0.234 0.388- 35 1.11 4 1.53 22 1.89
123 0.324 0.887 0.371- 16 0.83
124 0.170 0.267 0.203- 6 0.70
125 0.195 0.790 0.160- 18 1.68
126 0.720 0.581 0.061-
127 0.879 0.739 0.573- 9 1.47
128 0.996 0.661 0.557- 9 1.45
129 0.062 0.886 0.344- 117 1.24 52 1.43 3 1.64 16 1.68
130 0.008 0.334 0.005- 47 2.06
131 0.688 0.121 0.736-
132 0.595 0.084 0.141-
133 0.133 0.687 0.193- 67 0.76 12 1.47
134 0.392 0.869 0.307- 31 1.38 19 1.95 16 1.98
135 0.018 0.077 0.910- 41 1.83
136 0.043 0.561 0.864- 2 1.25 50 1.96
137 0.217 0.218 0.519- 149 1.05 32 2.08
138 0.870 0.178 0.558- 32 1.63 20 1.81
139 0.951 0.007 0.812-
140 0.256 0.254 0.579-
141 0.801 0.054 0.832-
142 0.583 0.953 0.014- 29 1.47
143 0.709 0.869 0.940-
144 0.688 0.227 0.181- 24 1.21 14 2.03 42 2.11
145 0.254 0.445 0.345- 10 1.20 4 1.90
146 0.661 0.058 0.864-
147 0.147 0.931 0.050-
148 0.679 0.752 0.335- 105 0.87 58 1.04 49 1.59 34 1.78 28 1.98 62 1.99 8 2.09 90 2.22
52 2.57 46 2.71 39 2.82 31 2.85 45 2.90
149 0.182 0.250 0.484- 137 1.05 38 1.58 15 2.46 32 2.49
150 0.473 0.703 0.255- 39 0.29 31 0.98 85 1.53 84 1.68 30 2.05 36 2.46 49 2.56
151 0.860 0.340 0.999-
152 0.435 0.021 0.608- 70 1.21
153 0.752 0.953 0.110- 68 0.78 53 1.89 26 2.29
154 0.077 0.734 0.268- 13 0.38 67 1.74 8 2.19
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 8.9965200000
C/A-ratio = 3.0815248563
Lattice vectors:
A1 = ( 8.9965200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 8.9965200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 27.7230000000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 2243.8268
direct lattice vectors reciprocal lattice vectors
8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000
0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000
0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132
length of vectors
8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132
position of ions in fractional coordinates (direct lattice)
0.076089460 0.071097330 0.281722880
0.025917440 0.653877300 0.897308910
0.020384120 0.021920420 0.381744760
0.242756130 0.237764000 0.358211720
0.887584300 0.635561610 0.982097460
0.242756130 0.237764000 0.205234050
0.076089460 0.404430670 0.281722880
0.887159960 0.671935720 0.313117580
0.896395420 0.719572170 0.521009210
0.242756130 0.571097330 0.358211720
0.085960330 0.682131240 0.037903250
0.242756130 0.571097330 0.205234050
0.076089460 0.737764000 0.281722880
0.796658350 0.185051050 0.243335640
0.986270670 0.406001220 0.448305300
0.242756130 0.904430670 0.358211720
0.393064670 0.196946370 0.821004350
0.242756130 0.904430670 0.205234050
0.409422800 0.071097330 0.281722880
0.727134540 0.064707840 0.585273620
0.769242620 0.607256880 0.485318590
0.576089460 0.237764000 0.358211720
0.156056230 0.797695530 0.938623530
0.576089460 0.237764000 0.205234050
0.409422800 0.404430670 0.281722880
0.997335380 0.993706170 0.127754960
0.850573650 0.595172380 0.432078040
0.576089460 0.571097330 0.358211720
0.481114070 0.961689840 0.972256510
0.576089460 0.571097330 0.205234050
0.409422800 0.737764000 0.281722880
0.026997840 0.269656400 0.558383260
0.779380640 0.314816400 0.455750010
0.576089460 0.904430670 0.358211720
0.492809430 0.250831040 0.407178470
0.576089460 0.904430670 0.205234050
0.742756130 0.071097330 0.281722880
0.106295150 0.159499740 0.442054310
0.496011030 0.681814190 0.255772770
0.909422800 0.237764000 0.358211720
0.002578670 0.245050230 0.872620780
0.909422800 0.237764000 0.205234050
0.742756130 0.404430670 0.281722880
0.652904020 0.372101730 0.582088210
0.667620470 0.055112440 0.370324420
0.909422800 0.571097330 0.358211720
0.139420210 0.147694900 0.011717250
0.909422800 0.571097330 0.205234050
0.742756130 0.737764000 0.281722880
0.926824580 0.498241570 0.807714320
0.516297520 0.440092380 0.148787980
0.909422800 0.904430670 0.358211720
0.625709630 0.786064750 0.114678310
0.909422800 0.904430670 0.205234050
0.076089460 0.071097330 0.205234050
0.651232370 0.036275150 0.539059880
0.076089460 0.071097330 0.358211720
0.640986520 0.644919330 0.342039610
0.589826030 0.425486060 0.781005260
0.242756130 0.237764000 0.281722880
0.076089460 0.404430670 0.205234050
0.594206620 0.677020390 0.396597820
0.076089460 0.404430670 0.358211720
0.831675210 0.524742720 0.437590880
0.062323570 0.536475140 0.470078670
0.242756130 0.571097330 0.281722880
0.076089460 0.737764000 0.205234050
0.739932510 0.950670050 0.081861800
0.076089460 0.737764000 0.358211720
0.558319520 0.055643520 0.594534860
0.941097890 0.415750260 0.580393360
0.242756130 0.904430670 0.281722880
0.409422800 0.071097330 0.205234050
0.462062230 0.194419820 0.048823070
0.409422800 0.071097330 0.358211720
0.314918130 0.907830180 0.189776470
0.966832960 0.230762760 0.637840870
0.576089460 0.237764000 0.281722880
0.409422800 0.404430670 0.205234050
0.689231990 0.333586540 0.792488920
0.409422800 0.404430670 0.358211720
0.571573680 0.401285760 0.202877170
0.646683770 0.484200190 0.094445160
0.576089460 0.571097330 0.281722880
0.409422800 0.737764000 0.205234050
0.982283310 0.934660990 0.222067620
0.409422800 0.737764000 0.358211720
0.845830580 0.107945640 0.680706110
0.620220250 0.029178260 0.485398040
0.576089460 0.904430670 0.281722880
0.742756130 0.071097330 0.205234050
0.097909720 0.707743780 0.048181510
0.742756130 0.071097330 0.358211720
0.135348650 0.601222480 0.612241030
0.433825990 0.117134960 0.018066360
0.909422800 0.237764000 0.281722880
0.742756130 0.404430670 0.205234050
0.172081430 0.119193090 0.042728610
0.742756130 0.404430670 0.358211720
0.228647450 0.817480960 0.647147520
0.690655290 0.510312330 0.538200120
0.909422800 0.571097330 0.281722880
0.742756130 0.737764000 0.205234050
0.834553140 0.915598010 0.651351910
0.742756130 0.737764000 0.358211720
0.120518810 0.196272230 0.617490650
0.506634090 0.113898200 0.994153520
0.909422800 0.904430670 0.281722880
0.270495440 0.995110270 0.324856800
0.048601900 0.874341370 0.008726710
0.267839600 0.084297440 0.131712690
0.112615050 0.112122890 0.148445100
0.237232080 0.924424460 0.449790580
0.873608410 0.178730400 0.182698020
0.143983050 0.189087460 0.406644290
0.880888560 0.594249800 0.698832900
0.928768940 0.848885730 0.345359780
0.341152290 0.356370320 0.935767030
0.201644070 0.622677600 0.985550410
0.222210800 0.795097550 0.127966290
0.188291830 0.517390930 0.113349220
0.386636160 0.233847790 0.387655230
0.323745060 0.887059040 0.371293790
0.170496230 0.267339260 0.203160700
0.195167520 0.789738880 0.159864580
0.719713360 0.581241750 0.061167620
0.878982240 0.738642880 0.573277080
0.996156220 0.661165910 0.557431070
0.061631000 0.886476360 0.344389670
0.007902660 0.334481070 0.005478310
0.687901680 0.121210590 0.735509160
0.595247150 0.083669710 0.141207600
0.132775530 0.687041240 0.193354460
0.391969160 0.868951390 0.306861740
0.017742880 0.077085290 0.909512150
0.043005420 0.561188630 0.864142950
0.216923760 0.217622440 0.518894130
0.870247000 0.178216270 0.557924070
0.950743420 0.006663440 0.811955130
0.256281940 0.254046120 0.578860100
0.800712670 0.053629160 0.831820220
0.582534430 0.953229730 0.013913210
0.708535770 0.869281940 0.940335770
0.687801940 0.227174760 0.180859560
0.253936520 0.444972200 0.344767140
0.660991520 0.058200860 0.863737520
0.146958340 0.930909900 0.050359050
0.679248220 0.751784080 0.335054250
0.182346710 0.250290420 0.484251110
0.472623390 0.703353960 0.255348320
0.860296530 0.340270080 0.999343050
0.435487690 0.020863780 0.608311600
0.752084090 0.952675220 0.109877050
0.077399440 0.733604410 0.268123300
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
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
----------------------------------------------------------------------------------------
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)
0.055577045 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055577045 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.036071132 0.000000000 0.000000000 1.000000000
Length of vectors
0.055577045 0.055577045 0.036071132
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
0.055577 0.000000 0.000000 1.000000
0.000000 0.055577 0.000000 1.000000
0.055577 0.055577 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 615
number of dos NEDOS = 301 number of ions NIONS = 154
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 322560
max r-space proj IRMAX = 2747 max aug-charges IRDMAX= 5780
dimension x,y,z NGX = 48 NGY = 48 NGZ = 140
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 280
support grid NGXF= 96 NGYF= 96 NGZF= 280
ions per type = 54 63 30 1 2 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.40 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.74, 17.74, 16.79 a.u.
SYSTEM = No title
POSCAR = No title
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. 14.67 14.67 45.21*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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
ROPT = -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= -0.185E-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 28.09 16.00 12.01
Ionic Valenz
ZVAL = 12.00 5.00 1.00 4.00 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.75 0.32 1.11 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1025.0000 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 = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.57 98.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.260820 2.382604 21.628726 1.589667
Thomas-Fermi vector in A = 2.394310
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F 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 102
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 : 2243.83
direct lattice vectors reciprocal lattice vectors
8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000
0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000
0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132
length of vectors
8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05557705 0.00000000 0.00000000 0.250
0.00000000 0.05557705 0.00000000 0.250
0.05557705 0.05557705 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)
0.07608946 0.07109733 0.28172288
0.02591744 0.65387730 0.89730891
0.02038412 0.02192042 0.38174476
0.24275613 0.23776400 0.35821172
0.88758430 0.63556161 0.98209746
0.24275613 0.23776400 0.20523405
0.07608946 0.40443067 0.28172288
0.88715996 0.67193572 0.31311758
0.89639542 0.71957217 0.52100921
0.24275613 0.57109733 0.35821172
0.08596033 0.68213124 0.03790325
0.24275613 0.57109733 0.20523405
0.07608946 0.73776400 0.28172288
0.79665835 0.18505105 0.24333564
0.98627067 0.40600122 0.44830530
0.24275613 0.90443067 0.35821172
0.39306467 0.19694637 0.82100435
0.24275613 0.90443067 0.20523405
0.40942280 0.07109733 0.28172288
0.72713454 0.06470784 0.58527362
0.76924262 0.60725688 0.48531859
0.57608946 0.23776400 0.35821172
0.15605623 0.79769553 0.93862353
0.57608946 0.23776400 0.20523405
0.40942280 0.40443067 0.28172288
0.99733538 0.99370617 0.12775496
0.85057365 0.59517238 0.43207804
0.57608946 0.57109733 0.35821172
0.48111407 0.96168984 0.97225651
0.57608946 0.57109733 0.20523405
0.40942280 0.73776400 0.28172288
0.02699784 0.26965640 0.55838326
0.77938064 0.31481640 0.45575001
0.57608946 0.90443067 0.35821172
0.49280943 0.25083104 0.40717847
0.57608946 0.90443067 0.20523405
0.74275613 0.07109733 0.28172288
0.10629515 0.15949974 0.44205431
0.49601103 0.68181419 0.25577277
0.90942280 0.23776400 0.35821172
0.00257867 0.24505023 0.87262078
0.90942280 0.23776400 0.20523405
0.74275613 0.40443067 0.28172288
0.65290402 0.37210173 0.58208821
0.66762047 0.05511244 0.37032442
0.90942280 0.57109733 0.35821172
0.13942021 0.14769490 0.01171725
0.90942280 0.57109733 0.20523405
0.74275613 0.73776400 0.28172288
0.92682458 0.49824157 0.80771432
0.51629752 0.44009238 0.14878798
0.90942280 0.90443067 0.35821172
0.62570963 0.78606475 0.11467831
0.90942280 0.90443067 0.20523405
0.07608946 0.07109733 0.20523405
0.65123237 0.03627515 0.53905988
0.07608946 0.07109733 0.35821172
0.64098652 0.64491933 0.34203961
0.58982603 0.42548606 0.78100526
0.24275613 0.23776400 0.28172288
0.07608946 0.40443067 0.20523405
0.59420662 0.67702039 0.39659782
0.07608946 0.40443067 0.35821172
0.83167521 0.52474272 0.43759088
0.06232357 0.53647514 0.47007867
0.24275613 0.57109733 0.28172288
0.07608946 0.73776400 0.20523405
0.73993251 0.95067005 0.08186180
0.07608946 0.73776400 0.35821172
0.55831952 0.05564352 0.59453486
0.94109789 0.41575026 0.58039336
0.24275613 0.90443067 0.28172288
0.40942280 0.07109733 0.20523405
0.46206223 0.19441982 0.04882307
0.40942280 0.07109733 0.35821172
0.31491813 0.90783018 0.18977647
0.96683296 0.23076276 0.63784087
0.57608946 0.23776400 0.28172288
0.40942280 0.40443067 0.20523405
0.68923199 0.33358654 0.79248892
0.40942280 0.40443067 0.35821172
0.57157368 0.40128576 0.20287717
0.64668377 0.48420019 0.09444516
0.57608946 0.57109733 0.28172288
0.40942280 0.73776400 0.20523405
0.98228331 0.93466099 0.22206762
0.40942280 0.73776400 0.35821172
0.84583058 0.10794564 0.68070611
0.62022025 0.02917826 0.48539804
0.57608946 0.90443067 0.28172288
0.74275613 0.07109733 0.20523405
0.09790972 0.70774378 0.04818151
0.74275613 0.07109733 0.35821172
0.13534865 0.60122248 0.61224103
0.43382599 0.11713496 0.01806636
0.90942280 0.23776400 0.28172288
0.74275613 0.40443067 0.20523405
0.17208143 0.11919309 0.04272861
0.74275613 0.40443067 0.35821172
0.22864745 0.81748096 0.64714752
0.69065529 0.51031233 0.53820012
0.90942280 0.57109733 0.28172288
0.74275613 0.73776400 0.20523405
0.83455314 0.91559801 0.65135191
0.74275613 0.73776400 0.35821172
0.12051881 0.19627223 0.61749065
0.50663409 0.11389820 0.99415352
0.90942280 0.90443067 0.28172288
0.27049544 0.99511027 0.32485680
0.04860190 0.87434137 0.00872671
0.26783960 0.08429744 0.13171269
0.11261505 0.11212289 0.14844510
0.23723208 0.92442446 0.44979058
0.87360841 0.17873040 0.18269802
0.14398305 0.18908746 0.40664429
0.88088856 0.59424980 0.69883290
0.92876894 0.84888573 0.34535978
0.34115229 0.35637032 0.93576703
0.20164407 0.62267760 0.98555041
0.22221080 0.79509755 0.12796629
0.18829183 0.51739093 0.11334922
0.38663616 0.23384779 0.38765523
0.32374506 0.88705904 0.37129379
0.17049623 0.26733926 0.20316070
0.19516752 0.78973888 0.15986458
0.71971336 0.58124175 0.06116762
0.87898224 0.73864288 0.57327708
0.99615622 0.66116591 0.55743107
0.06163100 0.88647636 0.34438967
0.00790266 0.33448107 0.00547831
0.68790168 0.12121059 0.73550916
0.59524715 0.08366971 0.14120760
0.13277553 0.68704124 0.19335446
0.39196916 0.86895139 0.30686174
0.01774288 0.07708529 0.90951215
0.04300542 0.56118863 0.86414295
0.21692376 0.21762244 0.51889413
0.87024700 0.17821627 0.55792407
0.95074342 0.00666344 0.81195513
0.25628194 0.25404612 0.57886010
0.80071267 0.05362916 0.83182022
0.58253443 0.95322973 0.01391321
0.70853577 0.86928194 0.94033577
0.68780194 0.22717476 0.18085956
0.25393652 0.44497220 0.34476714
0.66099152 0.05820086 0.86373752
0.14695834 0.93090990 0.05035905
0.67924822 0.75178408 0.33505425
0.18234671 0.25029042 0.48425111
0.47262339 0.70335396 0.25534832
0.86029653 0.34027008 0.99934305
0.43548769 0.02086378 0.60831160
0.75208409 0.95267522 0.10987705
0.07739944 0.73360441 0.26812330
position of ions in cartesian coordinates (Angst):
0.68454035 0.63962855 7.81020340
0.23316677 5.88262021 24.87609491
0.18338614 0.19720750 10.58310998
2.18396038 2.13904858 9.93070351
7.98516991 5.71784274 27.22668788
2.18396038 2.13904858 5.68970357
0.68454035 3.63846861 7.81020340
7.98135232 6.04508314 8.68055867
8.06443932 6.47364542 14.44393833
2.18396038 5.13788855 9.93070351
0.77334383 6.13680734 1.05079180
2.18396038 5.13788855 5.68970357
0.68454035 6.63730858 7.81020340
7.16715278 1.66481547 6.74599395
8.87300381 3.65259810 12.42836783
2.18396038 8.13672861 9.93070351
3.53621416 1.77183196 22.76070360
2.18396038 8.13672861 5.68970357
3.68338041 0.63962855 7.81020340
6.54168043 0.58214538 16.22554057
6.92050662 5.46319867 13.45448727
5.18280035 2.13904858 9.93070351
1.40396299 7.17648379 26.02146012
5.18280035 2.13904858 5.68970357
3.68338041 3.63846861 7.81020340
8.97254769 8.93989743 3.54175076
7.65220285 5.35448022 11.97849950
5.18280035 5.13788855 9.93070351
4.32835235 8.65186188 26.95386723
5.18280035 5.13788855 5.68970357
3.68338041 6.63730858 7.81020340
0.24288661 2.42596920 15.48005912
7.01171352 2.83225204 12.63475753
5.18280035 8.13672861 9.93070351
4.43356989 2.25660647 11.28820872
5.18280035 8.13672861 5.68970357
6.68222038 0.63962855 7.81020340
0.95628644 1.43494260 12.25507164
4.46237315 6.13395500 7.09078850
8.18164041 2.13904858 9.93070351
0.02319906 2.20459930 24.19166588
8.18164041 2.13904858 5.68970357
6.68222038 3.63846861 7.81020340
5.87386407 3.34762066 16.13723145
6.00626091 0.49582017 10.26650390
8.18164041 5.13788855 9.93070351
1.25429671 1.32874012 0.32483732
8.18164041 5.13788855 5.68970357
6.68222038 6.63730858 7.81020340
8.33819587 4.48244025 22.39226409
4.64488096 3.95929990 4.12484917
8.18164041 8.13672861 9.93070351
5.62920920 7.07184724 3.17922679
8.18164041 8.13672861 5.68970357
0.68454035 0.63962855 5.68970357
5.85882504 0.32635011 14.94435705
0.68454035 0.63962855 9.93070351
5.76664805 5.80202965 9.48236411
5.30638168 3.82789385 21.65180882
2.18396038 2.13904858 7.81020340
0.68454035 3.63846861 5.68970357
5.34579174 6.09082748 10.99488136
0.68454035 3.63846861 9.93070351
7.48218266 4.72085838 12.13133197
0.56069524 4.82640933 13.03199097
2.18396038 5.13788855 7.81020340
0.68454035 6.63730858 5.68970357
6.65681762 8.55272212 2.26945468
0.68454035 6.63730858 9.93070351
5.02293273 0.50059804 16.48228992
8.46660599 3.74030553 16.09024512
2.18396038 8.13672861 7.81020340
3.68338041 0.63962855 5.68970357
4.15695209 1.74910180 1.35352197
3.68338041 0.63962855 9.93070351
2.83316725 8.16731237 5.26117308
8.69813206 2.07606179 17.68286244
5.18280035 2.13904858 7.81020340
3.68338041 3.63846861 5.68970357
6.20068938 3.00111798 21.97017033
3.68338041 3.63846861 9.93070351
5.14217404 3.61017537 5.62436378
5.81790347 4.35611669 2.61830317
5.18280035 5.13788855 7.81020340
3.68338041 6.63730858 5.68970357
8.83713144 8.40869629 6.15638063
3.68338041 6.63730858 9.93070351
7.60953173 0.97113511 18.87121549
5.57982388 0.26250280 13.45668986
5.18280035 8.13672861 7.81020340
6.68222038 0.63962855 5.68970357
0.88084675 6.36723107 1.33573600
6.68222038 0.63962855 9.93070351
1.21766684 5.40891007 16.97315807
3.90292420 1.05380701 0.50085370
8.18164041 2.13904858 7.81020340
6.68222038 3.63846861 5.68970357
1.54813403 1.07232302 1.18456526
6.68222038 3.63846861 9.93070351
2.05703136 7.35448381 17.94087070
6.21349413 4.59103508 14.92052193
8.18164041 5.13788855 7.81020340
6.68222038 6.63730858 5.68970357
7.50807402 8.23719581 18.05742900
6.68222038 6.63730858 9.93070351
1.08424988 1.76576704 17.11869329
4.55794372 1.02468743 27.56091803
8.18164041 8.13672861 7.81020340
2.43351764 8.95252945 9.00600507
0.43724797 7.86602962 0.24193058
2.40962432 0.75838360 3.65147090
1.01314355 1.00871582 4.11534351
2.13426315 8.31660314 12.46954425
7.85943553 1.60795162 5.06493721
1.29534639 1.70112912 11.27339965
7.92493155 5.34618021 19.37374449
8.35568834 7.63701745 9.57440918
3.06918340 3.20609271 25.94226937
1.81409491 5.60193148 27.32241402
1.99912391 7.15311101 3.54760946
1.69397121 4.65471785 3.14238043
3.47837995 2.10381632 10.74696594
2.91257891 7.98044439 10.29337774
1.53387274 2.40512300 5.63222409
1.75582850 7.10490163 4.43192575
6.47491564 5.22915303 1.69574993
7.90778130 6.64521544 15.89296049
8.96193936 5.94819233 15.45366155
0.55446452 7.97520230 9.54751482
0.07109644 3.00916564 0.15187519
6.18872122 1.09047350 20.39052044
5.35515289 0.75273622 3.91469829
1.19451771 6.18098026 5.36036569
3.52635839 7.81753856 8.50712802
0.15962417 0.69349935 25.21440533
0.38689912 5.04874473 23.95663500
1.95155895 1.95784463 14.38530197
7.82919454 1.60332624 15.46732899
8.55338219 0.05994777 22.50983207
2.30564560 2.28553100 16.04773855
7.20362755 0.48247581 23.06055196
5.24078265 8.57575033 0.38571592
6.37435623 7.82051236 26.06892855
6.18782391 2.04378227 5.01396958
2.28454498 4.00320130 9.55797942
5.94662343 0.52360520 23.94539527
1.32211364 8.37494953 1.39610394
6.11087020 6.76344051 9.28870897
1.64048582 2.25174277 13.42489352
4.25196578 6.32773797 7.07902148
7.73967494 3.06124658 27.70478738
3.91787371 0.18770141 16.86422249
6.76613956 8.57076167 3.04612146
0.69632561 6.59988675 7.43318225
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40819
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40762
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40762
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40784
maximum and minimum number of plane-waves per node : 40819 40762
maximum number of plane-waves: 40819
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 45
IXMIN= -15 IYMIN= -15 IZMIN= -45
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 192 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 742443. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32985. kBytes
fftplans : 30336. kBytes
grid : 89075. kBytes
one-center: 2395. kBytes
wavefun : 557652. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 91
(NGX = 96 NGY = 96 NGZ =280)
gives a total of 76531 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1025.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2630
Maximum index for augmentation-charges 1815 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.135
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5046
total energy-change (2. order) : 0.1967416E+05 (-0.4756678E+05)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -463214.51737844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4938.89840759
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.02047476
eigenvalues EBANDS = -6170.70512149
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19674.15625701 eV
energy without entropy = 19674.17673177 energy(sigma->0) = 19674.16308193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.1349926E+05 (-0.1303370E+05)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -463214.51737844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4938.89840759
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.00957701
eigenvalues EBANDS = -19669.97836719
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6174.89390905 eV
energy without entropy = 6174.90348606 energy(sigma->0) = 6174.89710139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 7902
total energy-change (2. order) :-0.2967481E+04 (-0.2865011E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -463214.51737844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4938.89840759
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.02355793
eigenvalues EBANDS = -22637.49260968
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3207.41280151 eV
energy without entropy = 3207.38924358 energy(sigma->0) = 3207.40494887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7887
total energy-change (2. order) :-0.4909313E+03 (-0.4825189E+03)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -463214.51737844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4938.89840759
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.03426375
eigenvalues EBANDS = -23128.36612861
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2716.48146090 eV
energy without entropy = 2716.51572465 energy(sigma->0) = 2716.49288215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 7752
total energy-change (2. order) :-0.5329019E+02 (-0.5298537E+02)
number of electron 1025.0000217 magnetization
augmentation part 250.3337333 magnetization
Broyden mixing:
rms(total) = 0.15779E+03 rms(broyden)= 0.15778E+03
rms(prec ) = 0.15831E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -463214.51737844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4938.89840759
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.01447943
eigenvalues EBANDS = -23181.67610329
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2663.19127053 eV
energy without entropy = 2663.20574997 energy(sigma->0) = 2663.19609701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 8436
total energy-change (2. order) :-0.5233723E+04 (-0.6080341E+04)
number of electron 1025.0000364 magnetization
augmentation part 235.8047966 magnetization
Broyden mixing:
rms(total) = 0.66360E+02 rms(broyden)= 0.66349E+02
rms(prec ) = 0.86939E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7570
0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -478952.11779682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5042.52492589
PAW double counting = 928673.27218678 -927334.60648571
entropy T*S EENTRO = -0.00251710
eigenvalues EBANDS = -13126.09872092
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2570.53154912 eV
energy without entropy = -2570.52903202 energy(sigma->0) = -2570.53071009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 8841
total energy-change (2. order) :-0.1505469E+05 (-0.4900214E+05)
number of electron 1025.0000328 magnetization
augmentation part 325.5589052 magnetization
Broyden mixing:
rms(total) = 0.11672E+03 rms(broyden)= 0.11672E+03
rms(prec ) = 0.13040E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4610
0.8076 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -433657.07854304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5043.97704325
PAW double counting = 693728.90694078 -692313.35530396
entropy T*S EENTRO = 0.00217108
eigenvalues EBANDS = -73554.17132679
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17625.22215992 eV
energy without entropy = -17625.22433100 energy(sigma->0) = -17625.22288361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 8172
total energy-change (2. order) : 0.7453941E+04 (-0.4765812E+04)
number of electron 1025.0000349 magnetization
augmentation part 283.7906317 magnetization
Broyden mixing:
rms(total) = 0.64811E+02 rms(broyden)= 0.64809E+02
rms(prec ) = 0.87416E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4901
0.7793 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -443847.47171328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5029.65482629
PAW double counting = 809634.13415402 -808312.64649467
entropy T*S EENTRO = 0.01156819
eigenvalues EBANDS = -55801.46059822
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10171.28139891 eV
energy without entropy = -10171.29296711 energy(sigma->0) = -10171.28525498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 8295
total energy-change (2. order) : 0.1344466E+05 (-0.2828676E+04)
number of electron 1025.0000488 magnetization
augmentation part 255.6109399 magnetization
Broyden mixing:
rms(total) = 0.50678E+02 rms(broyden)= 0.50660E+02
rms(prec ) = 0.55843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3762
0.7833 0.3465 0.3465 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -460979.89399512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5007.69594671
PAW double counting = 772929.70936030 -771353.24825102
entropy T*S EENTRO = -0.00738181
eigenvalues EBANDS = -25457.37743881
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3273.37509902 eV
energy without entropy = 3273.38248083 energy(sigma->0) = 3273.37755962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 7131
total energy-change (2. order) :-0.1191243E+04 (-0.1311996E+04)
number of electron 1025.0000494 magnetization
augmentation part 213.8153366 magnetization
Broyden mixing:
rms(total) = 0.56677E+02 rms(broyden)= 0.56671E+02
rms(prec ) = 0.59860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3771
0.6824 0.4119 0.4119 0.2285 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -461391.23166150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5011.07586438
PAW double counting = 772348.63346379 -770747.81000287
entropy T*S EENTRO = -0.00826194
eigenvalues EBANDS = -26265.02430568
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2082.13195493 eV
energy without entropy = 2082.14021687 energy(sigma->0) = 2082.13470891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 7797
total energy-change (2. order) : 0.2705091E+03 (-0.6108756E+03)
number of electron 1025.0000408 magnetization
augmentation part 196.9679018 magnetization
Broyden mixing:
rms(total) = 0.45714E+02 rms(broyden)= 0.45708E+02
rms(prec ) = 0.47748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4177
0.7377 0.3912 0.3912 0.3816 0.3816 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466109.21097258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5030.09020135
PAW double counting = 721188.73308072 -719769.46208387
entropy T*S EENTRO = 0.00087522
eigenvalues EBANDS = -21114.00686178
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2352.64109781 eV
energy without entropy = 2352.64022259 energy(sigma->0) = 2352.64080607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 8292
total energy-change (2. order) :-0.5179146E+03 (-0.1042626E+04)
number of electron 1025.0000268 magnetization
augmentation part 216.1432119 magnetization
Broyden mixing:
rms(total) = 0.39400E+02 rms(broyden)= 0.39390E+02
rms(prec ) = 0.46579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4131
0.7455 0.2369 0.3965 0.3965 0.4324 0.4324 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -467176.30643418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5028.41793843
PAW double counting = 708197.73943321 -706944.92484712
entropy T*S EENTRO = -0.02016858
eigenvalues EBANDS = -20396.67625843
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1834.72652209 eV
energy without entropy = 1834.74669067 energy(sigma->0) = 1834.73324495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 8193
total energy-change (2. order) : 0.6120348E+03 (-0.1130651E+04)
number of electron 1025.0000321 magnetization
augmentation part 223.1004676 magnetization
Broyden mixing:
rms(total) = 0.32937E+02 rms(broyden)= 0.32933E+02
rms(prec ) = 0.37661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
0.6586 0.6586 0.4483 0.4483 0.2435 0.4992 0.2965 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -467469.16694702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5024.07783394
PAW double counting = 706177.42381954 -704979.55342995
entropy T*S EENTRO = 0.00113437
eigenvalues EBANDS = -19432.51790075
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2446.76136889 eV
energy without entropy = 2446.76023452 energy(sigma->0) = 2446.76099077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 7527
total energy-change (2. order) : 0.3463328E+03 (-0.5202705E+03)
number of electron 1025.0000233 magnetization
augmentation part 221.6952332 magnetization
Broyden mixing:
rms(total) = 0.29978E+02 rms(broyden)= 0.29973E+02
rms(prec ) = 0.31235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
0.7005 0.7005 0.4910 0.4910 0.2459 0.4935 0.2945 0.2945 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466875.29698154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5032.00072689
PAW double counting = 696861.17185216 -695748.18046478
entropy T*S EENTRO = 0.01799963
eigenvalues EBANDS = -19603.11584878
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2793.09414233 eV
energy without entropy = 2793.07614271 energy(sigma->0) = 2793.08814246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 7230
total energy-change (2. order) : 0.9326657E+02 (-0.1921947E+03)
number of electron 1025.0000199 magnetization
augmentation part 214.1072817 magnetization
Broyden mixing:
rms(total) = 0.26401E+02 rms(broyden)= 0.26399E+02
rms(prec ) = 0.27952E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4485
0.7027 0.7027 0.7114 0.2469 0.4995 0.4995 0.3425 0.3425 0.2770 0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466428.88179602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5036.40418709
PAW double counting = 689531.03902251 -688455.78489813
entropy T*S EENTRO = 0.05838011
eigenvalues EBANDS = -19922.97103904
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2886.36071529 eV
energy without entropy = 2886.30233518 energy(sigma->0) = 2886.34125526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 7563
total energy-change (2. order) : 0.2610122E+03 (-0.7262083E+02)
number of electron 1025.0000229 magnetization
augmentation part 219.2271835 magnetization
Broyden mixing:
rms(total) = 0.24182E+02 rms(broyden)= 0.24180E+02
rms(prec ) = 0.25166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4625
0.8440 0.8440 0.7853 0.2472 0.4304 0.4304 0.4111 0.4111 0.2848 0.2386
0.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466460.67569890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5033.41645523
PAW double counting = 699963.71889208 -698887.39598987
entropy T*S EENTRO = 0.01475569
eigenvalues EBANDS = -19628.20240286
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3147.37287012 eV
energy without entropy = 3147.35811443 energy(sigma->0) = 3147.36795156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 7689
total energy-change (2. order) : 0.3660890E+02 (-0.5316745E+02)
number of electron 1025.0000164 magnetization
augmentation part 211.8944753 magnetization
Broyden mixing:
rms(total) = 0.22243E+02 rms(broyden)= 0.22242E+02
rms(prec ) = 0.23080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4566
0.9360 0.9360 0.8008 0.2472 0.4272 0.4272 0.4226 0.4226 0.2542 0.2542
0.1971 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466171.17330143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5032.91987764
PAW double counting = 714874.71657366 -713767.80474754
entropy T*S EENTRO = -0.05812742
eigenvalues EBANDS = -19911.11536481
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3183.98176885 eV
energy without entropy = 3184.03989627 energy(sigma->0) = 3184.00114465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7401
total energy-change (2. order) : 0.7460085E+02 (-0.9260993E+01)
number of electron 1025.0000214 magnetization
augmentation part 212.2108950 magnetization
Broyden mixing:
rms(total) = 0.21069E+02 rms(broyden)= 0.21068E+02
rms(prec ) = 0.21822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4715
1.0712 1.0712 0.8310 0.2473 0.4293 0.4293 0.3973 0.3973 0.2693 0.2693
0.2780 0.2780 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466335.41627232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5031.47837358
PAW double counting = 723728.48377214 -722588.77425344
entropy T*S EENTRO = -0.00261233
eigenvalues EBANDS = -19703.68325212
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3258.58261427 eV
energy without entropy = 3258.58522660 energy(sigma->0) = 3258.58348505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 7293
total energy-change (2. order) : 0.2605057E+02 (-0.5300240E+02)
number of electron 1025.0000143 magnetization
augmentation part 211.7927640 magnetization
Broyden mixing:
rms(total) = 0.20341E+02 rms(broyden)= 0.20341E+02
rms(prec ) = 0.21540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5331
1.3896 1.3896 0.8493 0.2473 0.4539 0.4539 0.5272 0.5272 0.3883 0.3883
0.2794 0.1591 0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466229.77898112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5032.70891270
PAW double counting = 735545.34402610 -734364.75383991
entropy T*S EENTRO = 0.02749944
eigenvalues EBANDS = -19825.41128858
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3284.63318738 eV
energy without entropy = 3284.60568795 energy(sigma->0) = 3284.62402091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 8364
total energy-change (2. order) :-0.4721483E+02 (-0.7881243E+02)
number of electron 1025.0000184 magnetization
augmentation part 216.8974956 magnetization
Broyden mixing:
rms(total) = 0.26561E+02 rms(broyden)= 0.26554E+02
rms(prec ) = 0.27377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5106
1.4152 1.4152 0.8978 0.2473 0.4551 0.4551 0.5144 0.5144 0.3930 0.3930
0.2809 0.2138 0.1598 0.1837 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466721.43530212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5036.81760445
PAW double counting = 773384.94255911 -772040.51960243
entropy T*S EENTRO = 0.00637355
eigenvalues EBANDS = -19548.89013889
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3237.41835244 eV
energy without entropy = 3237.41197888 energy(sigma->0) = 3237.41622792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 6198
total energy-change (2. order) : 0.2597808E+03 (-0.2058892E+03)
number of electron 1025.0000161 magnetization
augmentation part 222.4798653 magnetization
Broyden mixing:
rms(total) = 0.17547E+02 rms(broyden)= 0.17537E+02
rms(prec ) = 0.18279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5165
1.5307 1.5307 0.9118 0.2473 0.4581 0.4581 0.5454 0.5454 0.3835 0.3835
0.2502 0.2502 0.2577 0.2080 0.1568 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466388.99850972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5040.38044909
PAW double counting = 784453.75028404 -783074.92684792
entropy T*S EENTRO = 0.09179305
eigenvalues EBANDS = -19659.59488304
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3497.19914426 eV
energy without entropy = 3497.10735120 energy(sigma->0) = 3497.16854657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 9027
total energy-change (2. order) :-0.1680029E+04 (-0.1155444E+04)
number of electron 1025.0000402 magnetization
augmentation part 184.5503278 magnetization
Broyden mixing:
rms(total) = 0.71719E+02 rms(broyden)= 0.71659E+02
rms(prec ) = 0.71855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
1.4142 1.4142 0.9276 0.2473 0.5807 0.5807 0.4582 0.4582 0.3794 0.3794
0.2620 0.2620 0.2367 0.1992 0.1573 0.1323 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466499.72179598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5042.94196909
PAW double counting = 796247.30564636 -794821.03040145
entropy T*S EENTRO = 0.01518278
eigenvalues EBANDS = -21278.83692943
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1817.17053012 eV
energy without entropy = 1817.15534734 energy(sigma->0) = 1817.16546919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5262
total energy-change (2. order) :-0.7653744E+05 (-0.1931410E+06)
number of electron 1025.0009280 magnetization
augmentation part 217.2547360 magnetization
Broyden mixing:
rms(total) = 0.20906E+02 rms(broyden)= 0.20811E+02
rms(prec ) = 0.21443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4611
1.4097 1.4097 0.9702 0.2473 0.5759 0.5759 0.4580 0.4580 0.3786 0.3786
0.2650 0.2650 0.2408 0.2039 0.1560 0.1488 0.0793 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466547.63891687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5050.63339459
PAW double counting = 790061.87804683 -788693.86216509
entropy T*S EENTRO = -0.02549132
eigenvalues EBANDS = -97717.75448068
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74720.27275378 eV
energy without entropy = -74720.24726246 energy(sigma->0) = -74720.26425668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.6558681E+05 (-0.1273106E+05)
number of electron 1024.9999177 magnetization
augmentation part 216.2411452 magnetization
Broyden mixing:
rms(total) = 0.19230E+02 rms(broyden)= 0.19224E+02
rms(prec ) = 0.19927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4410
1.4197 1.4197 0.9741 0.5712 0.5712 0.2473 0.4583 0.4583 0.3788 0.3788
0.2628 0.2628 0.2431 0.1983 0.1566 0.1407 0.0898 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466672.34988189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5046.68931799
PAW double counting = 790806.79979775 -789334.20285561
entropy T*S EENTRO = -0.01697184
eigenvalues EBANDS = -32106.87981264
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9133.46354749 eV
energy without entropy = -9133.44657565 energy(sigma->0) = -9133.45789021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.8606768E+04 (-0.3111499E+04)
number of electron 1024.9999720 magnetization
augmentation part 223.0053817 magnetization
Broyden mixing:
rms(total) = 0.20681E+02 rms(broyden)= 0.20675E+02
rms(prec ) = 0.21222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4313
1.3630 1.3630 1.0800 0.5866 0.5866 0.4558 0.4558 0.2473 0.3786 0.3786
0.2661 0.2661 0.2340 0.2128 0.1359 0.1359 0.1581 0.1184 0.1184 0.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466584.91417931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5045.78379478
PAW double counting = 792674.83997656 -791302.95595930
entropy T*S EENTRO = 0.00657531
eigenvalues EBANDS = -23485.95221405
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.69514725 eV
energy without entropy = -526.70172256 energy(sigma->0) = -526.69733902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 9561
total energy-change (2. order) :-0.1775181E+05 (-0.1863434E+05)
number of electron 1024.9996955 magnetization
augmentation part 168.6183189 magnetization
Broyden mixing:
rms(total) = 0.14669E+03 rms(broyden)= 0.14660E+03
rms(prec ) = 0.14688E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4101
1.3503 1.3503 1.0802 0.5903 0.5903 0.4554 0.4554 0.2473 0.3780 0.3780
0.2668 0.2668 0.2362 0.2070 0.1362 0.1362 0.1569 0.1404 0.0921 0.0921
0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466758.20317779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5049.28522676
PAW double counting = 798871.79031917 -797515.59373191
entropy T*S EENTRO = -0.03302799
eigenvalues EBANDS = -41052.25029037
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18278.50782338 eV
energy without entropy = -18278.47479539 energy(sigma->0) = -18278.49681405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 6009
total energy-change (2. order) : 0.1560505E+05 (-0.3183525E+04)
number of electron 1025.0001590 magnetization
augmentation part 112.9354783 magnetization
Broyden mixing:
rms(total) = 0.22189E+03 rms(broyden)= 0.22177E+03
rms(prec ) = 0.22199E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3893
1.2703 1.2703 1.0716 0.6025 0.6025 0.4563 0.4563 0.2473 0.3760 0.3760
0.2230 0.2230 0.2281 0.2281 0.2345 0.2056 0.1574 0.1298 0.0818 0.0818
0.0212 0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466782.62768788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5063.83235875
PAW double counting = 810611.74058442 -809261.57380879
entropy T*S EENTRO = 0.01404266
eigenvalues EBANDS = -25431.34183060
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2673.45948268 eV
energy without entropy = -2673.47352534 energy(sigma->0) = -2673.46416356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 8856
total energy-change (2. order) :-0.2538984E+05 (-0.4127618E+04)
number of electron 1024.9999562 magnetization
augmentation part 87.4547136 magnetization
Broyden mixing:
rms(total) = 0.26144E+03 rms(broyden)= 0.26141E+03
rms(prec ) = 0.26164E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3725
1.2694 1.2694 1.0713 0.6038 0.6038 0.4561 0.4561 0.2473 0.3756 0.3756
0.2225 0.2225 0.2275 0.2275 0.2347 0.2054 0.1572 0.1319 0.0815 0.0815
0.0025 0.0217 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466929.93475886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5101.93997434
PAW double counting = 842961.65723968 -841678.97159108
entropy T*S EENTRO = 0.00763378
eigenvalues EBANDS = -50644.49176454
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28063.29640793 eV
energy without entropy = -28063.30404170 energy(sigma->0) = -28063.29895252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 9369
total energy-change (2. order) :-0.1686641E+11 (-0.4868065E+10)
number of electron 1029.2216906 magnetization
augmentation part -69.8115613 magnetization
Broyden mixing:
rms(total) = 0.37068E+03 rms(broyden)= 0.37066E+03
rms(prec ) = 0.37094E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3603
1.3907 1.3907 0.8769 0.6172 0.6172 0.4518 0.4518 0.2473 0.3642 0.3642
0.2341 0.2341 0.2354 0.2354 0.2372 0.1963 0.1571 0.1282 0.0780 0.0780
0.0113 0.0009 0.0242 0.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466968.28466897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5130.61974593
PAW double counting = 867465.11792357 -866200.49616255
entropy T*S EENTRO = 0.00609768
eigenvalues EBANDS = ******************
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) : 0.1686571E+11 (-0.3120166E+05)
number of electron 1043.9212689 magnetization
augmentation part 28.0372665 magnetization
Broyden mixing:
rms(total) = 0.43970E+03 rms(broyden)= 0.43966E+03
rms(prec ) = 0.44024E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
1.3725 1.3725 0.8848 0.6364 0.6364 0.4481 0.4481 0.2473 0.3618 0.3618
0.2721 0.2721 0.2398 0.2141 0.2141 0.1926 0.1552 0.1411 0.0677 0.0677
0.0219 0.0272 0.0272 0.0009 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466830.68602053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5160.00294318
PAW double counting = 857645.82869098 -856380.43473969
entropy T*S EENTRO = -0.01276024
eigenvalues EBANDS = -742961.06266129
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -720239.86768885 eV
energy without entropy = -720239.85492861 energy(sigma->0) = -720239.86343544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 6210
total energy-change (2. order) :-0.4243390E+11 (-0.3831562E+11)
number of electron 990.9033238 magnetization
augmentation part -162.7708729 magnetization
Broyden mixing:
rms(total) = 0.74759E+03 rms(broyden)= 0.74731E+03
rms(prec ) = 0.74791E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3317
1.2484 1.2484 1.0340 0.6244 0.6244 0.4454 0.4454 0.2473 0.3588 0.3588
0.2726 0.2726 0.2050 0.2050 0.2425 0.1650 0.1669 0.1669 0.0906 0.0906
0.0188 0.0188 0.0009 0.0109 0.0109 0.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -466959.09850227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5203.73204950
PAW double counting = 969943.80200678 -968713.99341159
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = ******************
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 6060
total energy-change (2. order) : 0.4240462E+11 (-0.2160188E+08)
number of electron 964.8162577 magnetization
augmentation part -359.4443909 magnetization
Broyden mixing:
rms(total) = 0.12495E+04 rms(broyden)= 0.12493E+04
rms(prec ) = 0.12502E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3197
1.2506 1.2506 1.0292 0.6255 0.6255 0.4452 0.4452 0.2473 0.3598 0.3598
0.2747 0.2747 0.2425 0.2018 0.2018 0.1648 0.1670 0.1670 0.0918 0.0918
0.0525 0.0191 0.0191 0.0102 0.0102 0.0018 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 376018.22912290
-Hartree energ DENC = -467389.29752850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5255.97384914
PAW double counting = 1370483.69271020 -1369316.97609334
entropy T*S EENTRO = 0.00294397
eigenvalues EBANDS = -30016228.06116425
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29994068.16842402 eV
energy without entropy =-29994068.17136799 energy(sigma->0) =-29994068.16940534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 4068 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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