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 2024.05.19 09:00:18
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 = 183
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 0.73 1.11 0.75 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
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 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 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 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 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
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-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 = 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 = 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 = 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
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
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.173 0.124 0.338- 44 1.94 45 1.99 33 2.10 72 2.12 8 3.02 24 3.06
2 0.629 0.467 0.532- 10 0.71 87 1.66 50 1.83 113 2.12 6 2.28
3 0.287 0.814 0.494- 84 0.82 24 1.85 29 1.94 65 2.05 54 2.31 73 2.53 85 2.54 80 2.60
28 2.92
4 0.351 0.457 0.072- 69 1.56 36 1.62 48 2.47 5 3.42
5 0.324 0.136 0.110- 42 0.97 11 1.81 41 1.99 80 2.26 49 2.27 20 2.35 68 2.43 4 3.42
6 0.535 0.494 0.483- 50 1.42 87 1.60 10 1.80 2 2.28 79 2.52 67 2.59 31 3.12
7 0.514 0.178 0.037- 14 2.37 47 2.54 20 3.41
8 0.249 0.353 0.343- 44 1.77 41 2.04 33 2.15 40 2.21 77 2.23 52 2.32 48 2.55 1 3.02
13 3.33 17 3.36
9 0.171 0.110 0.849- 88 1.84 61 1.94 60 2.07 49 2.34 32 3.07 13 3.09 16 3.32
10 0.603 0.431 0.536- 2 0.71 50 1.14 87 1.65 6 1.80 62 2.45 59 2.50
11 0.367 0.153 0.962- 42 1.48 5 1.81 57 2.31 20 2.32 96 2.41 86 2.48
12 0.367 0.418 0.626- 38 1.84 52 1.97 85 2.12 64 2.25 58 2.28 57 2.40 95 2.45 13 3.39
29 3.45
13 0.267 0.185 0.644- 60 1.92 33 1.93 53 1.94 61 2.04 57 2.10 52 2.13 96 2.52 9 3.09
16 3.13 8 3.33 12 3.39
14 0.500 0.376 0.897- 43 1.37 62 2.18 59 2.28 7 2.37 58 2.38 23 3.31
15 0.498 0.122 0.686- 51 0.58 35 1.39 63 1.65 94 1.73 55 2.20 46 2.39 58 2.49 30 2.78
26 2.97
16 0.243 0.383 0.834- 60 1.88 93 1.93 56 2.00 64 2.23 36 2.28 57 2.30 49 2.49 25 3.09
13 3.13 9 3.32 29 3.48
17 0.172 0.619 0.356- 40 1.90 65 1.92 76 2.05 77 2.11 21 2.95 24 3.18 8 3.36
18 0.567 0.790 0.139- 71 0.79 75 1.83 23 2.51 78 2.57 22 2.74
19 0.394 0.634 0.337- 48 2.11 73 2.24 74 2.25 67 2.27 85 2.35 38 2.47 22 3.24 21 3.45
20 0.398 0.987 0.121- 74 1.88 47 1.89 86 2.05 11 2.32 5 2.35 66 2.45 68 2.50 42 2.61
22 3.03 7 3.41
21 0.267 0.703 0.174- 76 1.60 73 1.77 77 2.04 81 2.27 48 2.45 69 2.56 24 2.83 17 2.95
19 3.45
22 0.488 0.861 0.312- 75 1.70 74 1.96 78 2.35 67 2.44 47 2.44 82 2.44 18 2.74 20 3.03
19 3.24
23 0.543 0.657 0.964- 43 2.01 91 2.28 83 2.46 18 2.51 30 3.07 14 3.31 31 3.32
24 0.243 0.877 0.349- 80 1.83 3 1.85 72 1.88 76 2.04 45 2.06 65 2.29 84 2.36 73 2.38
21 2.83 1 3.06 17 3.18 29 3.45
25 0.171 0.623 0.853- 56 1.97 93 2.02 81 2.02 92 2.03 16 3.09 32 3.22 29 3.30
26 0.581 0.923 0.637- 82 1.82 91 2.00 94 2.02 55 2.07 15 2.97 30 3.24 31 3.26
27 0.397 0.700 0.799- 90 1.44 83 1.58 89 1.90 28 2.39 54 2.43 95 2.50 31 2.63 30 2.68
29 3.35
28 0.367 0.901 0.678- 89 1.88 90 1.94 70 2.12 84 2.18 63 2.22 53 2.25 96 2.35 27 2.39
54 2.39 30 2.90 3 2.92 32 3.32 29 3.33
29 0.275 0.672 0.636- 3 1.94 65 2.02 85 2.07 93 2.11 89 2.17 92 2.17 64 2.24 84 2.24
54 2.43 25 3.30 28 3.33 27 3.35 32 3.39 24 3.45 12 3.45 16 3.48
30 0.472 0.884 0.832- 66 1.79 63 1.97 83 1.98 90 2.14 86 2.14 94 2.18 91 2.27 51 2.29
27 2.68 15 2.78 28 2.90 31 2.97 23 3.07 26 3.24
31 0.490 0.687 0.660- 90 1.81 95 1.82 91 1.97 67 1.98 82 2.28 27 2.63 30 2.97 6 3.12
26 3.26 23 3.32
32 0.248 0.874 0.854- 37 1.41 88 2.00 92 2.04 61 2.13 81 2.21 89 2.30 68 2.38 96 2.39
9 3.07 25 3.22 28 3.32 29 3.39
33 0.227 0.185 0.479- 13 1.93 1 2.10 8 2.15
34 0.601 0.278 0.351-
35 0.498 0.203 0.566- 46 1.14 15 1.39
36 0.291 0.409 0.021- 4 1.62 16 2.28
37 0.250 0.901 0.984- 32 1.41 68 1.42
38 0.420 0.440 0.492- 12 1.84 19 2.47
39 0.619 0.040 0.067-
40 0.179 0.446 0.436- 17 1.90 8 2.21
41 0.300 0.247 0.241- 5 1.99 8 2.04
42 0.347 0.209 0.077- 5 0.97 11 1.48 20 2.61
43 0.518 0.500 0.893- 14 1.37 23 2.01
44 0.214 0.264 0.235- 8 1.77 1 1.94
45 0.223 0.042 0.219- 1 1.99 24 2.06
46 0.468 0.242 0.480- 35 1.14 15 2.39
47 0.449 0.072 0.221- 20 1.89 22 2.44 7 2.54
48 0.325 0.526 0.284- 19 2.11 21 2.45 4 2.47 8 2.55
49 0.247 0.169 0.974- 5 2.27 9 2.34 16 2.49
50 0.560 0.391 0.569- 10 1.14 6 1.42 2 1.83
51 0.499 0.085 0.734- 15 0.58 94 1.33 63 1.55 30 2.29
52 0.300 0.357 0.536- 12 1.97 13 2.13 8 2.32
53 0.333 0.095 0.593- 13 1.94 28 2.25
54 0.373 0.720 0.566- 85 1.47 3 2.31 28 2.39 29 2.43 27 2.43
55 0.567 0.109 0.545- 26 2.07 15 2.20
56 0.178 0.442 0.934- 25 1.97 16 2.00
57 0.318 0.260 0.782- 13 2.10 16 2.30 11 2.31 12 2.40
58 0.440 0.307 0.735- 12 2.28 14 2.38 15 2.49
59 0.560 0.316 0.745- 62 1.59 14 2.28 10 2.50
60 0.209 0.266 0.736- 16 1.88 13 1.92 9 2.07
61 0.216 0.035 0.723- 9 1.94 13 2.04 32 2.13
62 0.554 0.467 0.737- 59 1.59 14 2.18 10 2.45
63 0.444 0.021 0.691- 51 1.55 15 1.65 30 1.97 28 2.22
64 0.316 0.512 0.772- 16 2.23 29 2.24 12 2.25
65 0.225 0.682 0.474- 17 1.92 29 2.02 3 2.05 24 2.29
66 0.478 0.912 0.999- 30 1.79 20 2.45
67 0.462 0.680 0.479- 31 1.98 19 2.27 22 2.44 6 2.59
68 0.305 0.940 0.023- 37 1.42 32 2.38 5 2.43 20 2.50
69 0.340 0.605 0.035- 4 1.56 21 2.56
70 0.415 0.902 0.501- 28 2.12
71 0.578 0.753 0.208- 18 0.79 75 1.35
72 0.182 0.935 0.443- 24 1.88 1 2.12
73 0.319 0.760 0.274- 21 1.77 19 2.24 24 2.38 3 2.53
74 0.411 0.839 0.246- 20 1.88 22 1.96 19 2.25
75 0.540 0.750 0.309- 71 1.35 22 1.70 18 1.83
76 0.210 0.762 0.226- 21 1.60 24 2.04 17 2.05
77 0.222 0.537 0.220- 21 2.04 17 2.11 8 2.23
78 0.569 0.989 0.253- 22 2.35 18 2.57
79 0.489 0.429 0.281- 6 2.52
80 0.302 0.975 0.277- 24 1.83 5 2.26 3 2.60
81 0.230 0.686 0.973- 25 2.02 32 2.21 21 2.27
82 0.531 0.857 0.529- 26 1.82 31 2.28 22 2.44
83 0.443 0.712 0.908- 27 1.58 30 1.98 23 2.46
84 0.303 0.866 0.534- 3 0.82 28 2.18 29 2.24 24 2.36
85 0.343 0.606 0.536- 54 1.47 29 2.07 12 2.12 19 2.35 3 2.54
86 0.398 0.935 0.937- 20 2.05 30 2.14 11 2.48
87 0.579 0.573 0.555- 6 1.60 10 1.65 2 1.66
88 0.180 0.944 0.935- 9 1.84 32 2.00
89 0.322 0.770 0.771- 28 1.88 27 1.90 29 2.17 32 2.30
90 0.430 0.779 0.698- 27 1.44 31 1.81 28 1.94 30 2.14
91 0.545 0.777 0.758- 31 1.97 26 2.00 30 2.27 23 2.28
92 0.209 0.768 0.731- 25 2.03 32 2.04 29 2.17
93 0.215 0.537 0.724- 16 1.93 25 2.02 29 2.11
94 0.543 0.012 0.775- 51 1.33 15 1.73 26 2.02 30 2.18
95 0.448 0.540 0.688- 31 1.82 12 2.45 27 2.50
96 0.322 0.032 0.811- 28 2.35 32 2.39 11 2.41 13 2.52
97 0.780 0.079 0.519-
98 0.764 0.641 0.342- 102 1.65
99 0.984 0.658 0.989-
100 0.715 0.661 0.680-
101 0.886 0.670 0.493-
102 0.763 0.675 0.179- 98 1.65
103 0.728 0.859 0.086-
104 0.861 0.028 0.774-
105 0.658 0.725 0.686-
106 0.791 0.560 0.872-
107 0.830 0.706 0.567-
108 0.888 0.557 0.644-
109 0.914 0.573 0.397-
110 0.938 0.875 0.448-
111 0.852 0.793 0.323-
112 0.790 0.415 0.240-
113 0.673 0.569 0.367- 2 2.12
114 0.870 0.200 0.477-
115 0.812 0.959 0.409-
116 0.915 0.202 0.339-
117 0.880 0.284 0.737-
118 0.806 0.074 0.824-
119 0.937 0.091 0.786-
120 0.797 0.316 0.404-
-----------------------------------------------------------------------------
| |
| 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 monoclinic cell.
ALAT = 10.2504199986
B/A-ratio = 2.2886886589
C/A-ratio = 1.0319655196
COS(beta) = -0.1603067240
Lattice vectors:
A1 = ( 0.0000000000, 1.6432112500, 10.1178538700)
A2 = ( -23.4600200000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, -10.5780800000, 0.0000000000)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 : 2510.8665
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
position of ions in fractional coordinates (direct lattice)
0.173118230 0.123636390 0.337965530
0.629160630 0.466997060 0.532050530
0.287261820 0.814295400 0.493722660
0.351064830 0.457375670 0.072284120
0.323500530 0.136158660 0.110335950
0.534535810 0.494099360 0.482732610
0.514097730 0.177609780 0.036918510
0.249132790 0.353499600 0.342979600
0.170864120 0.109731430 0.849341720
0.603481970 0.431151420 0.535751670
0.366668570 0.153049320 0.961715890
0.366533850 0.418190360 0.626446390
0.266570080 0.184783170 0.644068510
0.499839990 0.376348340 0.897175170
0.497857920 0.121925990 0.686383450
0.242588900 0.382829070 0.833567640
0.172098720 0.619346030 0.356057320
0.566801170 0.789841420 0.139241630
0.394446030 0.634274800 0.336518230
0.398418820 0.986949890 0.120867340
0.266855000 0.702526510 0.173928290
0.488131270 0.861415420 0.311502240
0.543176190 0.657115640 0.964153230
0.242620430 0.877436650 0.349125830
0.170743760 0.623464620 0.853336950
0.580896360 0.922846270 0.636880540
0.396983080 0.700019810 0.799045770
0.367453480 0.901469590 0.678016570
0.275286630 0.672197700 0.635505900
0.471501730 0.884445650 0.831823420
0.490399460 0.686544830 0.660347020
0.248137480 0.874300090 0.853808580
0.226760070 0.184581160 0.479274370
0.601330430 0.277516950 0.350876540
0.497622160 0.203163360 0.565829850
0.290524440 0.408919770 0.021460240
0.250110310 0.900777640 0.984322780
0.419593630 0.439683780 0.492360460
0.618949340 0.040169610 0.067079680
0.178790220 0.445540560 0.436406560
0.300152920 0.246648870 0.240989060
0.347480210 0.209408000 0.076981150
0.518252220 0.500254730 0.892505770
0.214331940 0.264404330 0.234761800
0.223123170 0.041625740 0.219111010
0.468496360 0.242370840 0.479504530
0.449138060 0.071616830 0.221396700
0.325401810 0.525515220 0.283790260
0.246703640 0.168586460 0.974478640
0.559736300 0.391363990 0.569406750
0.498941820 0.084808350 0.734059500
0.300344320 0.356857120 0.535807440
0.332905480 0.095026480 0.592625600
0.372777890 0.720207690 0.565881330
0.567414310 0.108860030 0.544987140
0.177696630 0.442335160 0.934024770
0.317784230 0.260108240 0.781620480
0.440471500 0.306623710 0.734602540
0.560318380 0.316336880 0.744504910
0.209247390 0.266309600 0.736141240
0.216166690 0.035035140 0.722822760
0.554348050 0.467142720 0.737463810
0.444389040 0.020545140 0.691309010
0.316375830 0.511917500 0.772337180
0.225207580 0.681755650 0.473605260
0.478227660 0.912186620 0.998655770
0.462259140 0.679700200 0.479431690
0.304550310 0.940197090 0.023384030
0.340454210 0.604554550 0.035402300
0.414971080 0.902197140 0.501496290
0.577655450 0.753305290 0.207772850
0.181794770 0.935450540 0.443261910
0.319191320 0.759609590 0.273697810
0.411081060 0.838787180 0.246001490
0.540177430 0.750311830 0.308797180
0.210347010 0.761882070 0.226355890
0.221825770 0.536862390 0.220495920
0.569081160 0.988830940 0.253317610
0.489407420 0.429136290 0.280827030
0.302486510 0.975329150 0.276838270
0.229551240 0.685565330 0.972666010
0.531215800 0.856712370 0.529405970
0.443130890 0.711839520 0.908377740
0.303221260 0.865628040 0.534285970
0.343151400 0.605872700 0.536495550
0.398123570 0.934588590 0.937124540
0.579496580 0.573281530 0.554667460
0.179927180 0.944097860 0.935341840
0.322462200 0.770013460 0.771238660
0.429517500 0.779107460 0.697863060
0.545374410 0.777357240 0.758087130
0.209086820 0.767878320 0.730848800
0.215180350 0.536610430 0.724138120
0.543380370 0.011787480 0.775102750
0.448361370 0.539973690 0.687782570
0.321548880 0.031617950 0.811228700
0.780187620 0.079172310 0.519465420
0.764397630 0.641097160 0.342474950
0.983993420 0.658208260 0.988971550
0.714574440 0.661432190 0.679552920
0.886127070 0.669750730 0.493151490
0.762567500 0.674892310 0.179445980
0.727689050 0.859380450 0.085812060
0.861336140 0.028331270 0.774220380
0.657895180 0.725313250 0.686462400
0.790536650 0.560280980 0.871730380
0.830289080 0.706066360 0.567277490
0.887647610 0.557207270 0.643914020
0.913756230 0.573459430 0.397237730
0.937976010 0.874658740 0.448454970
0.852104350 0.793044610 0.322546730
0.790395110 0.414929440 0.240399140
0.673179630 0.568578510 0.366871020
0.869978030 0.199947870 0.476567570
0.812298520 0.959098070 0.408808690
0.915107190 0.202138220 0.338685850
0.880032530 0.283586090 0.736553550
0.806425820 0.073536760 0.823540570
0.936569710 0.091179670 0.785832590
0.797278930 0.315853910 0.403523340
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042625710 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.047267557 -0.007676587 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049417595 0.000000000 0.000000000 0.500000000
Length of vectors
0.042625710 0.047886866 0.049417595
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
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.047268 -0.007677 1.000000
0.000000 0.000000 0.049418 1.000000
0.000000 0.047268 0.041741 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 492
number of dos NEDOS = 301 number of ions NIONS = 120
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 324000
max r-space proj IRMAX = 2471 max aug-charges IRDMAX= 5565
dimension x,y,z NGX = 120 NGY = 54 NGZ = 50
dimension x,y,z NGXF= 240 NGYF= 108 NGZF= 100
support grid NGXF= 240 NGYF= 108 NGZF= 100
ions per type = 32 65 1 1 5 16
NGX,Y,Z is equivalent to a cutoff of 8.50, 8.49, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.01, 16.97, 16.22 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. 38.26 17.25 16.72*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 183; 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= -0.126E-25a.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 = 91.22 16.00 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 819.0000 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 = 0.51E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.92 141.20
Fermi-wavevector in a.u.,A,eV,Ry = 1.126925 2.129579 17.278847 1.269959
Thomas-Fermi vector in A = 2.263609
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 82
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 : 2510.87
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04726756 -0.00767659 0.250
0.00000000 0.00000000 0.04941759 0.250
0.00000000 0.04726756 0.04174101 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.17311823 0.12363639 0.33796553
0.62916063 0.46699706 0.53205053
0.28726182 0.81429540 0.49372266
0.35106483 0.45737567 0.07228412
0.32350053 0.13615866 0.11033595
0.53453581 0.49409936 0.48273261
0.51409773 0.17760978 0.03691851
0.24913279 0.35349960 0.34297960
0.17086412 0.10973143 0.84934172
0.60348197 0.43115142 0.53575167
0.36666857 0.15304932 0.96171589
0.36653385 0.41819036 0.62644639
0.26657008 0.18478317 0.64406851
0.49983999 0.37634834 0.89717517
0.49785792 0.12192599 0.68638345
0.24258890 0.38282907 0.83356764
0.17209872 0.61934603 0.35605732
0.56680117 0.78984142 0.13924163
0.39444603 0.63427480 0.33651823
0.39841882 0.98694989 0.12086734
0.26685500 0.70252651 0.17392829
0.48813127 0.86141542 0.31150224
0.54317619 0.65711564 0.96415323
0.24262043 0.87743665 0.34912583
0.17074376 0.62346462 0.85333695
0.58089636 0.92284627 0.63688054
0.39698308 0.70001981 0.79904577
0.36745348 0.90146959 0.67801657
0.27528663 0.67219770 0.63550590
0.47150173 0.88444565 0.83182342
0.49039946 0.68654483 0.66034702
0.24813748 0.87430009 0.85380858
0.22676007 0.18458116 0.47927437
0.60133043 0.27751695 0.35087654
0.49762216 0.20316336 0.56582985
0.29052444 0.40891977 0.02146024
0.25011031 0.90077764 0.98432278
0.41959363 0.43968378 0.49236046
0.61894934 0.04016961 0.06707968
0.17879022 0.44554056 0.43640656
0.30015292 0.24664887 0.24098906
0.34748021 0.20940800 0.07698115
0.51825222 0.50025473 0.89250577
0.21433194 0.26440433 0.23476180
0.22312317 0.04162574 0.21911101
0.46849636 0.24237084 0.47950453
0.44913806 0.07161683 0.22139670
0.32540181 0.52551522 0.28379026
0.24670364 0.16858646 0.97447864
0.55973630 0.39136399 0.56940675
0.49894182 0.08480835 0.73405950
0.30034432 0.35685712 0.53580744
0.33290548 0.09502648 0.59262560
0.37277789 0.72020769 0.56588133
0.56741431 0.10886003 0.54498714
0.17769663 0.44233516 0.93402477
0.31778423 0.26010824 0.78162048
0.44047150 0.30662371 0.73460254
0.56031838 0.31633688 0.74450491
0.20924739 0.26630960 0.73614124
0.21616669 0.03503514 0.72282276
0.55434805 0.46714272 0.73746381
0.44438904 0.02054514 0.69130901
0.31637583 0.51191750 0.77233718
0.22520758 0.68175565 0.47360526
0.47822766 0.91218662 0.99865577
0.46225914 0.67970020 0.47943169
0.30455031 0.94019709 0.02338403
0.34045421 0.60455455 0.03540230
0.41497108 0.90219714 0.50149629
0.57765545 0.75330529 0.20777285
0.18179477 0.93545054 0.44326191
0.31919132 0.75960959 0.27369781
0.41108106 0.83878718 0.24600149
0.54017743 0.75031183 0.30879718
0.21034701 0.76188207 0.22635589
0.22182577 0.53686239 0.22049592
0.56908116 0.98883094 0.25331761
0.48940742 0.42913629 0.28082703
0.30248651 0.97532915 0.27683827
0.22955124 0.68556533 0.97266601
0.53121580 0.85671237 0.52940597
0.44313089 0.71183952 0.90837774
0.30322126 0.86562804 0.53428597
0.34315140 0.60587270 0.53649555
0.39812357 0.93458859 0.93712454
0.57949658 0.57328153 0.55466746
0.17992718 0.94409786 0.93534184
0.32246220 0.77001346 0.77123866
0.42951750 0.77910746 0.69786306
0.54537441 0.77735724 0.75808713
0.20908682 0.76787832 0.73084880
0.21518035 0.53661043 0.72413812
0.54338037 0.01178748 0.77510275
0.44836137 0.53997369 0.68778257
0.32154888 0.03161795 0.81122870
0.78018762 0.07917231 0.51946542
0.76439763 0.64109716 0.34247495
0.98399342 0.65820826 0.98897155
0.71457444 0.66143219 0.67955292
0.88612707 0.66975073 0.49315149
0.76256750 0.67489231 0.17944598
0.72768905 0.85938045 0.08581206
0.86133614 0.02833127 0.77422038
0.65789518 0.72531325 0.68646240
0.79053665 0.56028098 0.87173038
0.83028908 0.70606636 0.56727749
0.88764761 0.55720727 0.64391402
0.91375623 0.57345943 0.39723773
0.93797601 0.87465874 0.44845497
0.85210435 0.79304461 0.32254673
0.79039511 0.41492944 0.24039914
0.67317963 0.56857851 0.36687102
0.86997803 0.19994787 0.47656757
0.81229852 0.95909807 0.40880869
0.91510719 0.20213822 0.33868585
0.88003253 0.28358609 0.73655355
0.80642582 0.07353676 0.82354057
0.93656971 0.09117967 0.78583259
0.79727893 0.31585391 0.40352334
position of ions in cartesian coordinates (Angst):
4.06135714 1.86318439 3.41948585
14.76012096 5.81420368 5.38320951
6.73916804 9.42497251 4.99541373
8.23598793 4.95693451 0.73136016
7.58932890 1.62160247 1.11636302
12.54022079 6.01985421 4.88421801
12.06074303 1.93943537 0.37353609
5.84466024 4.30293499 3.47021747
4.00847567 2.55639571 8.59351541
14.15769909 5.44110738 5.42065711
8.60205199 3.19927032 9.73050084
8.59889145 5.45303484 6.33829303
6.25373941 3.01299178 6.51659107
11.72625616 5.45529118 9.07748727
11.67975676 2.41761588 6.94472745
5.69114045 5.41932425 8.43391557
4.03743941 7.13656925 3.60253593
13.29716678 8.58380914 1.40882646
9.25371175 7.26238012 3.40484228
9.34691349 10.63864547 1.22291808
6.26042364 7.71718255 1.75978102
11.45156936 9.62398521 3.15173414
12.74292428 8.53532924 9.75516149
5.69188014 9.85528257 3.53240413
4.00565202 7.99727150 8.63393856
13.62784022 10.80847094 6.44386424
9.31323100 8.71786655 8.08462834
8.62046599 10.64994190 6.86007258
6.45822985 8.15483149 6.42995583
11.06144002 10.72259844 8.41626781
11.50478114 8.34741579 6.68129465
5.82131024 10.65140416 8.63871045
5.31979578 2.74006331 4.84922804
14.10722391 3.51216078 3.55011756
11.67422583 3.07885625 5.72498374
6.81570917 4.36084975 0.21713157
5.86759287 11.14594820 9.95923405
9.84367495 5.46006245 4.98163119
14.52056390 0.53514343 0.67870240
4.19442214 5.43007186 4.41549780
7.04159351 3.00506741 2.43829209
8.15189268 2.34163087 0.77888403
12.15820745 6.75831008 9.03024296
5.02823160 3.18265339 2.37528559
5.23447403 0.80036608 2.21693318
10.99093398 3.35174537 4.85155676
10.53678787 1.12137011 2.24005946
7.63393297 6.02526939 2.87134838
5.78767233 3.38459532 9.85963248
13.13142479 5.07553517 5.76117429
11.70518508 2.10332434 7.42710675
7.04608375 4.65530798 5.42122138
7.80996922 1.97900676 5.99609922
8.74537675 8.54827713 5.72550460
13.31155106 2.04705911 5.51410024
4.16876649 6.21385672 9.45032613
7.45522439 4.03581334 7.90832180
10.33347020 4.45059729 7.43260115
13.14508040 4.56961567 7.53279188
4.90894795 4.02667982 7.44816949
5.07127487 1.55835500 7.31341506
13.00501634 6.15328189 7.46155106
10.42537577 1.35329488 6.99456354
7.42218330 6.68421741 7.81439473
5.28337433 7.98989930 4.79186881
11.21923047 11.29018544 10.10425315
10.84460867 7.97773064 4.85081978
7.14475636 9.98390493 0.23659620
7.98706258 6.45319985 0.35819530
9.73522984 10.36757787 5.07406618
13.55180841 8.30993831 2.10221533
4.26490894 10.62364361 4.48485923
7.48823475 8.48495433 2.76923445
9.64396989 9.27699031 2.48900713
12.67257331 8.44427756 3.12436474
4.93474506 8.43120003 2.29023582
5.20403700 6.04129469 2.23094550
13.35065540 10.87618714 2.56303056
11.48150786 5.00089614 2.84136685
7.09633957 10.77201353 2.80100916
5.38527668 8.85026064 9.84129255
12.46233329 9.93229783 5.35645224
10.39585954 9.02255191 9.19083323
7.11357682 10.03462737 5.40582737
8.05033871 7.29054541 5.42818358
9.33998691 11.42604646 9.48168915
13.59500136 6.97565370 5.61204431
4.22109524 11.52370692 9.46365206
7.56496966 9.41257202 7.80328006
10.07648914 9.38819747 7.06087646
12.79449457 9.46864437 7.67021480
4.90518098 9.32361727 7.39462136
5.04813531 6.86621996 7.32672368
12.74771435 1.39834647 7.84237636
10.51856671 6.84205695 6.95888354
7.54354316 1.66747733 8.20789344
18.30321717 1.69108245 5.25587521
17.93278369 7.34433574 3.46511150
23.08450531 8.58766881 10.00626962
16.76393065 8.11333162 6.87561714
20.78855878 7.89502888 4.98963471
17.88984880 7.43393250 1.81560820
17.07159967 9.23160249 0.86823388
20.20696307 1.57189808 7.83344867
15.43423408 8.80042432 6.94552625
18.54600562 7.35913420 8.82004060
19.47859842 8.40098319 5.73963075
20.82423068 6.95226984 6.51502796
21.43673943 6.71884523 4.01919330
22.00493595 9.98911638 4.53740185
19.99038509 8.91890174 3.26348068
18.54268509 4.78418338 2.43232337
15.79280758 6.61731555 3.71194737
20.40970198 2.89816576 4.82184103
19.05653953 10.81717515 4.13626659
21.46843298 2.69476666 3.42677394
20.64558075 4.21010943 7.45234119
18.91876587 2.13112886 8.33246314
21.97194413 2.25579480 7.95093931
18.70417964 4.00420202 4.08279019
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45575
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 45652
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 45608
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 45608
maximum and minimum number of plane-waves per node : 45652 45575
maximum number of plane-waves: 45652
maximum index in each direction:
IXMAX= 38 IYMAX= 17 IZMAX= 16
IXMIN= -38 IYMIN= -17 IZMIN= -17
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 160 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 668765. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23541. kBytes
fftplans : 30894. kBytes
grid : 90339. kBytes
one-center: 1866. kBytes
wavefun : 492125. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 77 NGY = 35 NGZ = 33
(NGX =240 NGY =108 NGZ =100)
gives a total of 88935 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 819.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2346
Maximum index for augmentation-charges 1759 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4539
total energy-change (2. order) : 0.9649981E+04 (-0.3908592E+05)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -258351.39881094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.08375294
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -5890.00095721
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9649.98087092 eV
energy without entropy = 9649.96927468 energy(sigma->0) = 9649.97700551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.8304249E+04 (-0.8014449E+04)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -258351.39881094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.08375294
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = 0.02247887
eigenvalues EBANDS = -14194.26078537
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1345.73192539 eV
energy without entropy = 1345.70944652 energy(sigma->0) = 1345.72443243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5478
total energy-change (2. order) :-0.9883833E+03 (-0.9656742E+03)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -258351.39881094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.08375294
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = 0.00595616
eigenvalues EBANDS = -15182.62754302
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.34864501 eV
energy without entropy = 357.34268886 energy(sigma->0) = 357.34665963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6603
total energy-change (2. order) :-0.8640806E+02 (-0.8604178E+02)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -258351.39881094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.08375294
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.01740679
eigenvalues EBANDS = -15269.01224066
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.94058443 eV
energy without entropy = 270.95799122 energy(sigma->0) = 270.94638670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6045
total energy-change (2. order) :-0.7793385E+01 (-0.7790121E+01)
number of electron 818.9999432 magnetization
augmentation part 66.3205230 magnetization
Broyden mixing:
rms(total) = 0.12938E+03 rms(broyden)= 0.12938E+03
rms(prec ) = 0.12953E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -258351.39881094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.08375294
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.01749987
eigenvalues EBANDS = -15276.80553234
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.14719968 eV
energy without entropy = 263.16469954 energy(sigma->0) = 263.15303297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5406
total energy-change (2. order) : 0.5316507E+02 (-0.2908847E+03)
number of electron 818.9999666 magnetization
augmentation part 45.7301168 magnetization
Broyden mixing:
rms(total) = 0.32836E+02 rms(broyden)= 0.32833E+02
rms(prec ) = 0.34078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -262404.51546284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3669.38674377
PAW double counting = 355102.01667612 -354472.57553033
entropy T*S EENTRO = -0.06258404
eigenvalues EBANDS = -11390.75091779
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.31226524 eV
energy without entropy = 316.37484927 energy(sigma->0) = 316.33312658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5997
total energy-change (2. order) :-0.2472088E+03 (-0.4407857E+03)
number of electron 818.9999514 magnetization
augmentation part 54.6815110 magnetization
Broyden mixing:
rms(total) = 0.18963E+02 rms(broyden)= 0.18958E+02
rms(prec ) = 0.22459E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
0.9253 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -257958.67012986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3645.23134060
PAW double counting = 346267.44452188 -345539.07151443
entropy T*S EENTRO = -0.04194434
eigenvalues EBANDS = -16158.60218443
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.10342976 eV
energy without entropy = 69.14537410 energy(sigma->0) = 69.11741121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6033
total energy-change (2. order) : 0.3286513E+03 (-0.3922130E+03)
number of electron 818.9999555 magnetization
augmentation part 45.0695455 magnetization
Broyden mixing:
rms(total) = 0.15578E+02 rms(broyden)= 0.15574E+02
rms(prec ) = 0.18537E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
1.1144 1.1144 0.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -262886.44728131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3655.89963367
PAW double counting = 377520.94872594 -376700.27897254
entropy T*S EENTRO = 0.00674463
eigenvalues EBANDS = -11005.18743218
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.75475854 eV
energy without entropy = 397.74801392 energy(sigma->0) = 397.75251033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5748
total energy-change (2. order) : 0.4042761E+02 (-0.2401908E+03)
number of electron 818.9999575 magnetization
augmentation part 52.9565984 magnetization
Broyden mixing:
rms(total) = 0.15200E+02 rms(broyden)= 0.15195E+02
rms(prec ) = 0.16444E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
1.8029 1.0893 0.4219 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -259899.98080820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.69929845
PAW double counting = 387206.12807184 -386339.25927042
entropy T*S EENTRO = 0.08088618
eigenvalues EBANDS = -14000.29914994
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.18236825 eV
energy without entropy = 438.10148207 energy(sigma->0) = 438.15540619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5442
total energy-change (2. order) : 0.2029790E+02 (-0.1033378E+03)
number of electron 818.9999608 magnetization
augmentation part 46.5405438 magnetization
Broyden mixing:
rms(total) = 0.10627E+02 rms(broyden)= 0.10623E+02
rms(prec ) = 0.12483E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
2.0241 1.0851 0.4100 0.4100 0.3397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261313.16185488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3666.83413561
PAW double counting = 400472.56605319 -399544.53365796
entropy T*S EENTRO = -0.02221810
eigenvalues EBANDS = -12636.01553275
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.48026545 eV
energy without entropy = 458.50248355 energy(sigma->0) = 458.48767148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5874
total energy-change (2. order) : 0.7842234E+02 (-0.4158321E+02)
number of electron 818.9999558 magnetization
augmentation part 48.5257498 magnetization
Broyden mixing:
rms(total) = 0.85860E+01 rms(broyden)= 0.85822E+01
rms(prec ) = 0.94070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8240
2.1876 1.1444 0.4626 0.4626 0.4503 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -260522.70112747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3670.24181543
PAW double counting = 405220.85105435 -404275.31321488
entropy T*S EENTRO = -0.05613598
eigenvalues EBANDS = -13368.93312184
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 536.90260994 eV
energy without entropy = 536.95874592 energy(sigma->0) = 536.92132193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5253
total energy-change (2. order) : 0.2673843E+01 (-0.2279319E+02)
number of electron 818.9999560 magnetization
augmentation part 46.9106850 magnetization
Broyden mixing:
rms(total) = 0.52722E+01 rms(broyden)= 0.52692E+01
rms(prec ) = 0.59109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
2.1964 1.2027 0.5784 0.5784 0.4352 0.2606 0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -260824.57673283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3674.14089135
PAW double counting = 405345.20162267 -404388.99773242
entropy T*S EENTRO = -0.04155821
eigenvalues EBANDS = -13078.96337815
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 539.57645274 eV
energy without entropy = 539.61801095 energy(sigma->0) = 539.59030548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5118
total energy-change (2. order) : 0.2961462E+02 (-0.1101182E+02)
number of electron 818.9999548 magnetization
augmentation part 45.6033848 magnetization
Broyden mixing:
rms(total) = 0.36736E+01 rms(broyden)= 0.36706E+01
rms(prec ) = 0.41761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
2.1681 1.2480 0.6357 0.6357 0.4167 0.3242 0.3242 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -260946.76133861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.32333725
PAW double counting = 404022.60357609 -403056.45436106
entropy T*S EENTRO = -0.03416594
eigenvalues EBANDS = -12938.29931204
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.19107602 eV
energy without entropy = 569.22524196 energy(sigma->0) = 569.20246466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5406
total energy-change (2. order) : 0.4617122E+01 (-0.4706634E+01)
number of electron 818.9999575 magnetization
augmentation part 45.0201809 magnetization
Broyden mixing:
rms(total) = 0.28864E+01 rms(broyden)= 0.28812E+01
rms(prec ) = 0.32497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.1401 1.2626 0.7134 0.7134 0.4109 0.4109 0.2919 0.2919 0.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261022.39474915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.12315197
PAW double counting = 403408.63746506 -402434.44307097
entropy T*S EENTRO = 0.04282590
eigenvalues EBANDS = -12865.97076475
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.80819840 eV
energy without entropy = 573.76537250 energy(sigma->0) = 573.79392310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) : 0.7764119E+01 (-0.3470224E+01)
number of electron 818.9999517 magnetization
augmentation part 43.6831137 magnetization
Broyden mixing:
rms(total) = 0.29486E+01 rms(broyden)= 0.29442E+01
rms(prec ) = 0.33971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
2.0735 1.2643 0.8473 0.8473 0.4383 0.4383 0.2902 0.2902 0.2444 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261132.27850156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.81216771
PAW double counting = 402534.66736916 -401552.59830067
entropy T*S EENTRO = 0.08834473
eigenvalues EBANDS = -12756.93210275
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.57231696 eV
energy without entropy = 581.48397223 energy(sigma->0) = 581.54286871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5181
total energy-change (2. order) :-0.1830959E+01 (-0.4986968E+01)
number of electron 818.9999599 magnetization
augmentation part 44.2234660 magnetization
Broyden mixing:
rms(total) = 0.24169E+01 rms(broyden)= 0.24147E+01
rms(prec ) = 0.27817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
2.0387 1.1809 1.0036 1.0036 0.4689 0.4689 0.3008 0.3008 0.2967 0.2122
0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261141.38298566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3674.41428687
PAW double counting = 401918.22207346 -400927.68302234
entropy T*S EENTRO = -0.05438582
eigenvalues EBANDS = -12756.58794868
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.74135817 eV
energy without entropy = 579.79574399 energy(sigma->0) = 579.75948678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4821
total energy-change (2. order) : 0.3721119E+01 (-0.1415158E+01)
number of electron 818.9999578 magnetization
augmentation part 44.7012264 magnetization
Broyden mixing:
rms(total) = 0.23492E+01 rms(broyden)= 0.23458E+01
rms(prec ) = 0.26768E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7046
1.8334 1.5744 1.1926 1.1926 0.5081 0.4749 0.4749 0.3055 0.3055 0.2555
0.1691 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261114.95845336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3674.12929887
PAW double counting = 401966.33653125 -400968.86763466
entropy T*S EENTRO = 0.07257200
eigenvalues EBANDS = -12786.06317753
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.46247692 eV
energy without entropy = 583.38990492 energy(sigma->0) = 583.43828625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5181
total energy-change (2. order) :-0.9200562E+00 (-0.1289694E+01)
number of electron 818.9999528 magnetization
augmentation part 43.3804672 magnetization
Broyden mixing:
rms(total) = 0.30545E+01 rms(broyden)= 0.30510E+01
rms(prec ) = 0.35297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
1.8156 1.5592 1.2458 1.2458 0.5047 0.5047 0.4562 0.2975 0.2975 0.2312
0.2312 0.1411 0.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261211.03976547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.72469582
PAW double counting = 400771.84666360 -399757.46447364
entropy T*S EENTRO = 0.09098731
eigenvalues EBANDS = -12709.42902722
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.54242074 eV
energy without entropy = 582.45143343 energy(sigma->0) = 582.51209164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) : 0.1695585E+01 (-0.1027328E+01)
number of electron 818.9999552 magnetization
augmentation part 43.6424791 magnetization
Broyden mixing:
rms(total) = 0.22167E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.26073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6692
1.8746 1.8746 1.2360 1.2360 0.5074 0.5074 0.4630 0.3544 0.3544 0.2730
0.2601 0.1640 0.1640 0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261202.97794859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.48199668
PAW double counting = 400748.65095552 -399731.34096573
entropy T*S EENTRO = 0.04988358
eigenvalues EBANDS = -12718.43925605
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.23800575 eV
energy without entropy = 584.18812217 energy(sigma->0) = 584.22137789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4974
total energy-change (2. order) :-0.1189770E-01 (-0.8172927E+00)
number of electron 818.9999576 magnetization
augmentation part 43.3878775 magnetization
Broyden mixing:
rms(total) = 0.21182E+01 rms(broyden)= 0.21152E+01
rms(prec ) = 0.25096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6693
1.8876 1.8876 1.5481 1.1801 0.6214 0.6214 0.4082 0.4082 0.2953 0.2953
0.2282 0.2282 0.1687 0.1687 0.0922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261234.04302663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.19990993
PAW double counting = 400351.88520615 -399326.49035318
entropy T*S EENTRO = -0.05992571
eigenvalues EBANDS = -12695.07904284
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.22610806 eV
energy without entropy = 584.28603377 energy(sigma->0) = 584.24608329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5109
total energy-change (2. order) : 0.7270365E+00 (-0.5170624E+00)
number of electron 818.9999530 magnetization
augmentation part 44.1270175 magnetization
Broyden mixing:
rms(total) = 0.20147E+01 rms(broyden)= 0.20105E+01
rms(prec ) = 0.24602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.1972 2.1972 1.1862 1.1862 0.6611 0.6611 0.4264 0.4264 0.3282 0.3282
0.3488 0.2454 0.1561 0.1561 0.1547 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261224.45615039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3674.95333286
PAW double counting = 400434.03394839 -399402.38005914
entropy T*S EENTRO = 0.07161020
eigenvalues EBANDS = -12710.08287765
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.95314461 eV
energy without entropy = 584.88153441 energy(sigma->0) = 584.92927454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5073
total energy-change (2. order) : 0.8975346E+00 (-0.6462733E+00)
number of electron 818.9999581 magnetization
augmentation part 43.5626398 magnetization
Broyden mixing:
rms(total) = 0.14944E+01 rms(broyden)= 0.14901E+01
rms(prec ) = 0.17904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
2.2539 2.2539 1.1500 1.1500 0.7175 0.7175 0.5297 0.3926 0.3926 0.3170
0.3170 0.2363 0.2363 0.1640 0.1640 0.1096 0.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261257.31656707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.45712523
PAW double counting = 400128.82140283 -399091.43940432
entropy T*S EENTRO = -0.00472485
eigenvalues EBANDS = -12682.48049292
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 585.85067923 eV
energy without entropy = 585.85540408 energy(sigma->0) = 585.85225418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) : 0.6885165E+00 (-0.1741175E+00)
number of electron 818.9999577 magnetization
augmentation part 43.6943698 magnetization
Broyden mixing:
rms(total) = 0.82282E+00 rms(broyden)= 0.82100E+00
rms(prec ) = 0.98406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
2.3173 2.3173 1.1198 1.1198 0.7184 0.7184 0.5802 0.3902 0.3902 0.3186
0.3186 0.2481 0.2481 0.2251 0.1618 0.1618 0.1199 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261258.60547719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.60875894
PAW double counting = 400039.44237805 -398999.63691609
entropy T*S EENTRO = -0.15037172
eigenvalues EBANDS = -12682.93251655
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.53919576 eV
energy without entropy = 586.68956748 energy(sigma->0) = 586.58931967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 5028
total energy-change (2. order) :-0.1240147E+00 (-0.3771884E+00)
number of electron 818.9999542 magnetization
augmentation part 43.6389829 magnetization
Broyden mixing:
rms(total) = 0.13345E+01 rms(broyden)= 0.13332E+01
rms(prec ) = 0.16352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
2.3399 2.3399 1.0903 1.0903 0.7078 0.7078 0.6733 0.3999 0.3999 0.2868
0.2868 0.2599 0.2599 0.2522 0.1563 0.1563 0.1603 0.1137 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261263.51906952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.82832098
PAW double counting = 400014.94386249 -398973.15266638
entropy T*S EENTRO = -0.13280825
eigenvalues EBANDS = -12680.36579857
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.41518109 eV
energy without entropy = 586.54798934 energy(sigma->0) = 586.45945051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5298
total energy-change (2. order) : 0.1280621E+00 (-0.3142664E+00)
number of electron 818.9999578 magnetization
augmentation part 43.4530948 magnetization
Broyden mixing:
rms(total) = 0.10118E+01 rms(broyden)= 0.10099E+01
rms(prec ) = 0.12330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6207
2.3365 2.3365 1.1278 1.1278 0.6740 0.6740 0.6755 0.5371 0.5371 0.3624
0.3155 0.3155 0.2794 0.2408 0.2408 0.1633 0.1633 0.1071 0.1071 0.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261274.77040125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.93321603
PAW double counting = 399994.38271987 -398951.63608159
entropy T*S EENTRO = -0.15769191
eigenvalues EBANDS = -12670.02185832
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.54324316 eV
energy without entropy = 586.70093507 energy(sigma->0) = 586.59580713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5037
total energy-change (2. order) : 0.9107629E-01 (-0.1043613E+00)
number of electron 818.9999564 magnetization
augmentation part 43.5988591 magnetization
Broyden mixing:
rms(total) = 0.37491E+00 rms(broyden)= 0.37355E+00
rms(prec ) = 0.43473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.4212 2.4212 1.2640 1.2640 0.9214 0.9214 0.7449 0.5290 0.5290 0.3574
0.3574 0.3066 0.3066 0.2806 0.2508 0.2007 0.1625 0.1625 0.1085 0.0932
0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 197615.31566419
-Hartree energ DENC = -261276.63363100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3675.90564296
PAW double counting = 400109.29332436 -399065.01657623
entropy T*S EENTRO = -0.28820219
eigenvalues EBANDS = -12669.43957878
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 586.63431945 eV
energy without entropy = 586.92252164 energy(sigma->0) = 586.73038685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
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| E R R R R O O R R ### ### ### |
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| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
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| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 16 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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