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 09:00:11
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 0.176 0.126 0.342- 44 1.92 45 1.96 33 1.99 72 2.09 41 2.60 8 3.03 24 3.11
2 0.484 0.673 0.597- 31 0.63 67 1.12 79 1.86 95 1.95 90 2.06 82 2.35 91 2.61 27 3.08
10 3.15 19 3.33 22 3.38 26 3.45
3 0.285 0.644 0.655- 29 0.40 85 1.82 64 1.86 93 2.02 54 2.03 89 2.15 65 2.34 92 2.41
84 2.53 27 3.12 16 3.15 12 3.18 25 3.27 28 3.41
4 0.316 0.480 0.101- 36 1.11 69 1.48 48 1.63 77 2.61 21 2.81 8 3.06
5 0.316 0.139 0.122- 80 2.08 37 2.10 49 2.31 11 2.40 20 2.55 41 2.59 45 2.60
6 0.486 0.207 0.352- 35 1.65 43 2.13 47 2.55 15 3.18 7 3.37
7 0.550 0.248 0.054- 14 1.46 34 2.22 6 3.37
8 0.251 0.357 0.348- 41 1.30 44 1.88 33 2.14 52 2.20 77 2.23 40 2.24 48 2.59 1 3.03
4 3.06 13 3.25 17 3.34
9 0.174 0.113 0.845- 88 1.87 61 1.91 60 2.02 49 2.24 42 2.48 32 3.09 13 3.20 16 3.30
10 0.572 0.446 0.622- 62 1.23 87 1.58 50 1.60 59 1.68 2 3.15 31 3.38
11 0.378 0.166 0.934- 51 2.23 57 2.25 5 2.40 86 2.48 96 2.49 20 2.62
12 0.370 0.418 0.616- 38 1.86 54 1.93 52 2.01 85 2.11 58 2.34 64 2.42 57 2.47 95 2.54
3 3.18 13 3.33 29 3.45
13 0.274 0.184 0.635- 53 1.57 33 1.98 57 2.08 52 2.09 60 2.12 61 2.13 96 2.46 42 2.47
9 3.20 16 3.20 8 3.25 12 3.33
14 0.517 0.336 0.959- 34 1.16 7 1.46 51 2.36 23 3.47
15 0.490 0.133 0.665- 63 1.49 35 1.86 94 1.98 58 2.21 51 2.46 55 2.55 30 2.91 26 3.15
6 3.18
16 0.244 0.386 0.827- 60 1.87 93 1.92 56 2.05 64 2.21 57 2.26 49 2.46 36 2.56 25 3.10
3 3.15 13 3.20 9 3.30 29 3.47
17 0.175 0.623 0.351- 65 1.88 40 1.92 76 2.00 77 2.06 21 2.95 24 3.22 8 3.34
18 0.564 0.772 0.164- 71 0.70 75 1.51 78 2.55 22 2.67 23 2.78
19 0.402 0.654 0.336- 79 1.91 74 2.27 67 2.32 73 2.32 48 2.50 85 2.55 22 2.90 2 3.33
20 0.399 0.981 0.131- 74 1.59 47 1.78 86 2.19 66 2.52 5 2.55 68 2.60 11 2.62 22 2.75
21 0.269 0.706 0.167- 76 1.65 73 1.69 77 2.05 81 2.26 48 2.52 69 2.58 4 2.81 24 2.84
17 2.95 32 3.47
22 0.481 0.866 0.300- 74 1.77 75 1.95 47 1.97 67 2.49 70 2.53 18 2.67 20 2.75 19 2.90
2 3.38
23 0.540 0.662 0.941- 91 2.11 83 2.39 18 2.78 30 3.02 31 3.21 14 3.47
24 0.249 0.880 0.345- 80 1.78 72 2.05 45 2.06 76 2.10 73 2.27 84 2.28 65 2.33 21 2.84
1 3.11 17 3.22 29 3.43
25 0.174 0.630 0.850- 81 1.96 92 1.97 56 1.99 93 2.01 16 3.10 32 3.17 3 3.27 29 3.34
26 0.578 0.913 0.643- 82 1.67 91 1.80 94 1.97 55 2.26 31 3.14 15 3.15 30 3.24 2 3.45
27 0.396 0.673 0.818- 83 1.46 90 1.79 89 1.93 54 2.14 95 2.16 69 2.55 64 2.56 31 2.72
30 2.86 28 2.87 2 3.08 3 3.12 29 3.35
28 0.365 0.913 0.662- 89 1.97 84 2.07 90 2.10 70 2.17 53 2.18 96 2.25 63 2.35 27 2.87
30 2.95 32 3.27 29 3.29 3 3.41
29 0.280 0.672 0.629- 3 0.40 85 1.88 65 2.04 93 2.17 84 2.21 89 2.22 64 2.26 92 2.27
54 2.38 28 3.29 25 3.34 27 3.35 24 3.43 32 3.45 12 3.45 16 3.47
30 0.467 0.890 0.833- 63 1.90 86 1.92 66 1.93 83 2.00 90 2.09 94 2.34 91 2.43 27 2.86
15 2.91 28 2.95 23 3.02 31 3.03 26 3.24
31 0.486 0.696 0.650- 2 0.63 90 1.67 67 1.67 95 1.93 91 2.11 82 2.28 79 2.49 27 2.72
30 3.03 26 3.14 23 3.21 10 3.38
32 0.251 0.877 0.851- 92 2.05 88 2.06 61 2.13 81 2.23 68 2.26 89 2.32 96 2.34 37 2.42
9 3.09 25 3.17 28 3.27 29 3.45 21 3.47
33 0.226 0.186 0.476- 13 1.98 1 1.99 8 2.14
34 0.543 0.398 0.877- 14 1.16 7 2.22
35 0.492 0.241 0.503- 6 1.65 15 1.86
36 0.302 0.417 0.030- 4 1.11 16 2.56
37 0.288 0.001 0.012- 68 0.84 5 2.10 32 2.42
38 0.420 0.421 0.473- 12 1.86
39 0.643 0.064 0.055-
40 0.177 0.447 0.435- 17 1.92 8 2.24
41 0.261 0.278 0.266- 44 1.19 8 1.30 5 2.59 1 2.60
42 0.170 0.216 0.611- 60 1.72 13 2.47 9 2.48
43 0.567 0.261 0.417- 6 2.13
44 0.212 0.266 0.232- 41 1.19 8 1.88 1 1.92
45 0.221 0.041 0.220- 1 1.96 24 2.06 5 2.60
46 0.741 0.483 0.261- 112 0.78 102 1.52
47 0.459 0.038 0.210- 20 1.78 22 1.97 6 2.55
48 0.331 0.513 0.247- 4 1.63 19 2.50 21 2.52 8 2.59
49 0.242 0.177 0.973- 9 2.24 5 2.31 16 2.46
50 0.554 0.443 0.472- 10 1.60
51 0.472 0.155 0.896- 11 2.23 14 2.36 15 2.46
52 0.300 0.361 0.531- 12 2.01 13 2.09 8 2.20
53 0.326 0.101 0.605- 13 1.57 28 2.18
54 0.349 0.529 0.740- 64 0.83 12 1.93 3 2.03 27 2.14 29 2.38
55 0.582 0.117 0.536- 26 2.26 15 2.55
56 0.177 0.446 0.931- 25 1.99 16 2.05
57 0.318 0.264 0.779- 13 2.08 11 2.25 16 2.26 12 2.47
58 0.443 0.294 0.728- 15 2.21 12 2.34
59 0.561 0.311 0.730- 10 1.68
60 0.209 0.269 0.733- 42 1.72 16 1.87 9 2.02 13 2.12
61 0.218 0.037 0.722- 9 1.91 13 2.13 32 2.13
62 0.556 0.492 0.718- 10 1.23
63 0.449 0.026 0.694- 15 1.49 30 1.90 28 2.35
64 0.318 0.514 0.778- 54 0.83 3 1.86 16 2.21 29 2.26 12 2.42 27 2.56
65 0.226 0.684 0.471- 17 1.88 29 2.04 24 2.33 3 2.34
66 0.486 0.928 0.006- 30 1.93 20 2.52
67 0.468 0.693 0.492- 79 1.05 2 1.12 31 1.67 19 2.32 22 2.49
68 0.304 0.930 0.018- 37 0.84 32 2.26 20 2.60
69 0.345 0.600 0.037- 4 1.48 27 2.55 21 2.58
70 0.422 0.887 0.503- 28 2.17 22 2.53
71 0.581 0.748 0.218- 18 0.70 75 1.23
72 0.180 0.938 0.442- 24 2.05 1 2.09
73 0.317 0.760 0.269- 21 1.69 24 2.27 19 2.32
74 0.410 0.864 0.245- 20 1.59 22 1.77 19 2.27
75 0.546 0.750 0.308- 71 1.23 18 1.51 22 1.95
76 0.211 0.764 0.223- 21 1.65 17 2.00 24 2.10
77 0.225 0.539 0.222- 21 2.05 17 2.06 8 2.23 4 2.61
78 0.582 0.980 0.252- 18 2.55
79 0.470 0.620 0.435- 67 1.05 2 1.86 19 1.91 31 2.49
80 0.305 0.984 0.272- 24 1.78 5 2.08
81 0.231 0.687 0.969- 25 1.96 32 2.23 21 2.26
82 0.534 0.864 0.532- 26 1.67 31 2.28 2 2.35
83 0.441 0.711 0.900- 27 1.46 30 2.00 23 2.39
84 0.304 0.867 0.531- 28 2.07 29 2.21 24 2.28 3 2.53
85 0.341 0.605 0.545- 3 1.82 29 1.88 12 2.11 19 2.55
86 0.402 0.938 0.929- 30 1.92 20 2.19 11 2.48
87 0.586 0.581 0.537- 10 1.58
88 0.180 0.945 0.933- 9 1.87 32 2.06
89 0.327 0.768 0.773- 27 1.93 28 1.97 3 2.15 29 2.22 32 2.32
90 0.433 0.783 0.696- 31 1.67 27 1.79 2 2.06 30 2.09 28 2.10
91 0.548 0.781 0.756- 26 1.80 31 2.11 23 2.11 30 2.43 2 2.61
92 0.210 0.771 0.729- 25 1.97 32 2.05 29 2.27 3 2.41
93 0.216 0.539 0.721- 16 1.92 25 2.01 3 2.02 29 2.17
94 0.546 0.018 0.767- 26 1.97 15 1.98 30 2.34
95 0.445 0.543 0.721- 31 1.93 2 1.95 27 2.16 12 2.54
96 0.323 0.029 0.801- 28 2.25 32 2.34 13 2.46 11 2.49
97 0.821 0.793 0.226- 103 1.34
98 0.810 0.544 0.425-
99 0.853 0.707 0.791-
100 0.705 0.680 0.671-
101 0.919 0.670 0.460-
102 0.719 0.617 0.263- 46 1.52
103 0.816 0.893 0.291- 97 1.34
104 0.870 0.025 0.777-
105 0.639 0.752 0.678-
106 0.767 0.596 0.862-
107 0.810 0.744 0.563-
108 0.863 0.525 0.637-
109 0.906 0.531 0.376-
110 0.928 0.914 0.459-
111 0.799 0.767 0.354-
112 0.751 0.415 0.250- 46 0.78
113 0.631 0.600 0.365-
114 0.861 0.258 0.497-
115 0.838 0.919 0.450-
116 0.924 0.149 0.410-
117 0.900 0.273 0.743-
118 0.829 0.019 0.875-
119 0.956 0.093 0.748-
120 0.972 0.310 0.600-
-----------------------------------------------------------------------------
| |
| 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)
0.175684680 0.125712160 0.341596260
0.484263700 0.672796460 0.596684980
0.285294440 0.643705070 0.655318270
0.316246120 0.480417180 0.100515950
0.315977810 0.139190400 0.121858820
0.485790860 0.206819050 0.351843000
0.550255990 0.248034180 0.054158640
0.251316990 0.357133410 0.347934160
0.173568390 0.113462560 0.845485470
0.572414110 0.445766170 0.622063190
0.378343800 0.165899160 0.933747010
0.370328270 0.418145160 0.615959310
0.273998380 0.184171730 0.634941480
0.517014850 0.335517660 0.959289650
0.489852040 0.133199110 0.664546340
0.244017690 0.385821840 0.826975500
0.175425940 0.623362940 0.351375070
0.563550130 0.771773840 0.164372050
0.401703360 0.654074110 0.335681280
0.398734040 0.981412280 0.131075330
0.269427560 0.705958440 0.166795190
0.481348160 0.866482640 0.300157510
0.539853870 0.661808750 0.941484030
0.249234990 0.880466390 0.345122130
0.174158080 0.630323570 0.850161100
0.578090690 0.912583640 0.643117920
0.395735280 0.673118960 0.818228010
0.364636620 0.912894290 0.662118550
0.279548780 0.672365130 0.628767290
0.466676170 0.889765330 0.832755930
0.485958270 0.696281250 0.649565030
0.251274700 0.876703800 0.850872170
0.225888940 0.185952630 0.476055480
0.543301940 0.398481720 0.877284340
0.491800560 0.241065210 0.502904210
0.302270190 0.417400550 0.029937670
0.287599700 0.000687610 0.011789670
0.419767490 0.421157290 0.473404360
0.642866280 0.063852970 0.054920610
0.176851350 0.447272790 0.434570670
0.260569560 0.278220750 0.265772620
0.170016990 0.215795530 0.610778700
0.567461170 0.260560820 0.416690390
0.212466350 0.266084590 0.231541160
0.220756430 0.040581230 0.220131490
0.741081450 0.482788170 0.261459600
0.459154110 0.037941520 0.210357390
0.330568350 0.513313780 0.246616410
0.241688050 0.177021910 0.973171480
0.553953580 0.443359860 0.472377460
0.471573330 0.155289860 0.896241710
0.299725630 0.360974140 0.530644110
0.326080540 0.100711850 0.604696620
0.348923120 0.529305530 0.739606420
0.582054060 0.116589120 0.535970380
0.177439380 0.446130180 0.930749040
0.317864500 0.263509430 0.778870220
0.443163900 0.293849000 0.728149800
0.561090580 0.311282600 0.730173660
0.208606490 0.269170300 0.733478750
0.217708900 0.037039580 0.722107490
0.555880490 0.492204200 0.717863910
0.448636030 0.025752380 0.693853960
0.317792370 0.514184380 0.777567660
0.225604730 0.683908190 0.470949110
0.485630400 0.927518960 0.005505900
0.467768600 0.693282840 0.492490570
0.304287070 0.930072520 0.017512110
0.344971640 0.599575880 0.037425800
0.422299620 0.887461380 0.502632980
0.581062940 0.748069370 0.218498230
0.179887650 0.937779580 0.441510800
0.317480530 0.759610720 0.268649080
0.409881610 0.863526390 0.245107720
0.546261670 0.749730080 0.307850080
0.210779490 0.763825530 0.222892220
0.224715680 0.539473390 0.222125400
0.581811600 0.980276860 0.252449350
0.470192690 0.620090850 0.435120450
0.304573830 0.983895120 0.271729660
0.230691850 0.686578090 0.968837210
0.534449190 0.864333910 0.532007630
0.441439450 0.710679550 0.900047180
0.303677520 0.866690700 0.531449970
0.341203120 0.605058520 0.544544320
0.402180710 0.937986100 0.929265930
0.586161900 0.580786740 0.536885930
0.179660980 0.944967430 0.933179310
0.326602310 0.768114550 0.772978410
0.432639280 0.783174690 0.696159530
0.548221660 0.781101190 0.756188140
0.210073450 0.770941700 0.728885410
0.215628090 0.539429390 0.720586540
0.546033480 0.017913160 0.767169330
0.445202530 0.542648460 0.721233580
0.323382780 0.029499230 0.801184640
0.820912910 0.792940370 0.225770970
0.810114210 0.544292860 0.425264510
0.852978060 0.706868260 0.791001340
0.704724270 0.680236150 0.671386100
0.919092840 0.670398490 0.460055000
0.719158970 0.617385920 0.263185110
0.816458840 0.892996510 0.290952790
0.869747090 0.024992120 0.776926390
0.638677180 0.751579380 0.677777690
0.767263880 0.595533850 0.861779510
0.810275430 0.744112710 0.562862680
0.863489940 0.524623770 0.636747840
0.906085760 0.530859340 0.375783200
0.928120190 0.913588710 0.459261510
0.799433870 0.766560570 0.354176830
0.751193030 0.415328180 0.249599850
0.631476590 0.600002280 0.365421780
0.861234830 0.257784160 0.497484570
0.837739820 0.919114850 0.449850960
0.924452370 0.148595150 0.409831030
0.900390130 0.272505400 0.742653820
0.829405690 0.019277120 0.874543360
0.956054660 0.092785450 0.748238350
0.972432220 0.310249200 0.599908230
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)
0.17568468 0.12571216 0.34159626
0.48426370 0.67279646 0.59668498
0.28529444 0.64370507 0.65531827
0.31624612 0.48041718 0.10051595
0.31597781 0.13919040 0.12185882
0.48579086 0.20681905 0.35184300
0.55025599 0.24803418 0.05415864
0.25131699 0.35713341 0.34793416
0.17356839 0.11346256 0.84548547
0.57241411 0.44576617 0.62206319
0.37834380 0.16589916 0.93374701
0.37032827 0.41814516 0.61595931
0.27399838 0.18417173 0.63494148
0.51701485 0.33551766 0.95928965
0.48985204 0.13319911 0.66454634
0.24401769 0.38582184 0.82697550
0.17542594 0.62336294 0.35137507
0.56355013 0.77177384 0.16437205
0.40170336 0.65407411 0.33568128
0.39873404 0.98141228 0.13107533
0.26942756 0.70595844 0.16679519
0.48134816 0.86648264 0.30015751
0.53985387 0.66180875 0.94148403
0.24923499 0.88046639 0.34512213
0.17415808 0.63032357 0.85016110
0.57809069 0.91258364 0.64311792
0.39573528 0.67311896 0.81822801
0.36463662 0.91289429 0.66211855
0.27954878 0.67236513 0.62876729
0.46667617 0.88976533 0.83275593
0.48595827 0.69628125 0.64956503
0.25127470 0.87670380 0.85087217
0.22588894 0.18595263 0.47605548
0.54330194 0.39848172 0.87728434
0.49180056 0.24106521 0.50290421
0.30227019 0.41740055 0.02993767
0.28759970 0.00068761 0.01178967
0.41976749 0.42115729 0.47340436
0.64286628 0.06385297 0.05492061
0.17685135 0.44727279 0.43457067
0.26056956 0.27822075 0.26577262
0.17001699 0.21579553 0.61077870
0.56746117 0.26056082 0.41669039
0.21246635 0.26608459 0.23154116
0.22075643 0.04058123 0.22013149
0.74108145 0.48278817 0.26145960
0.45915411 0.03794152 0.21035739
0.33056835 0.51331378 0.24661641
0.24168805 0.17702191 0.97317148
0.55395358 0.44335986 0.47237746
0.47157333 0.15528986 0.89624171
0.29972563 0.36097414 0.53064411
0.32608054 0.10071185 0.60469662
0.34892312 0.52930553 0.73960642
0.58205406 0.11658912 0.53597038
0.17743938 0.44613018 0.93074904
0.31786450 0.26350943 0.77887022
0.44316390 0.29384900 0.72814980
0.56109058 0.31128260 0.73017366
0.20860649 0.26917030 0.73347875
0.21770890 0.03703958 0.72210749
0.55588049 0.49220420 0.71786391
0.44863603 0.02575238 0.69385396
0.31779237 0.51418438 0.77756766
0.22560473 0.68390819 0.47094911
0.48563040 0.92751896 0.00550590
0.46776860 0.69328284 0.49249057
0.30428707 0.93007252 0.01751211
0.34497164 0.59957588 0.03742580
0.42229962 0.88746138 0.50263298
0.58106294 0.74806937 0.21849823
0.17988765 0.93777958 0.44151080
0.31748053 0.75961072 0.26864908
0.40988161 0.86352639 0.24510772
0.54626167 0.74973008 0.30785008
0.21077949 0.76382553 0.22289222
0.22471568 0.53947339 0.22212540
0.58181160 0.98027686 0.25244935
0.47019269 0.62009085 0.43512045
0.30457383 0.98389512 0.27172966
0.23069185 0.68657809 0.96883721
0.53444919 0.86433391 0.53200763
0.44143945 0.71067955 0.90004718
0.30367752 0.86669070 0.53144997
0.34120312 0.60505852 0.54454432
0.40218071 0.93798610 0.92926593
0.58616190 0.58078674 0.53688593
0.17966098 0.94496743 0.93317931
0.32660231 0.76811455 0.77297841
0.43263928 0.78317469 0.69615953
0.54822166 0.78110119 0.75618814
0.21007345 0.77094170 0.72888541
0.21562809 0.53942939 0.72058654
0.54603348 0.01791316 0.76716933
0.44520253 0.54264846 0.72123358
0.32338278 0.02949923 0.80118464
0.82091291 0.79294037 0.22577097
0.81011421 0.54429286 0.42526451
0.85297806 0.70686826 0.79100134
0.70472427 0.68023615 0.67138610
0.91909284 0.67039849 0.46005500
0.71915897 0.61738592 0.26318511
0.81645884 0.89299651 0.29095279
0.86974709 0.02499212 0.77692639
0.63867718 0.75157938 0.67777769
0.76726388 0.59553385 0.86177951
0.81027543 0.74411271 0.56286268
0.86348994 0.52462377 0.63674784
0.90608576 0.53085934 0.37578320
0.92812019 0.91358871 0.45926151
0.79943387 0.76656057 0.35417683
0.75119303 0.41532818 0.24959985
0.63147659 0.60000228 0.36542178
0.86123483 0.25778416 0.49748457
0.83773982 0.91911485 0.44985096
0.92445237 0.14859515 0.40983103
0.90039013 0.27250540 0.74265382
0.82940569 0.01927712 0.87454336
0.95605466 0.09278545 0.74823835
0.97243222 0.31024920 0.59990823
position of ions in cartesian coordinates (Angst):
4.12156611 1.89110810 3.45622104
11.36083609 8.09737425 6.03717143
6.69301327 7.88599008 6.63041449
7.41914030 5.24706030 1.01700569
7.41284574 1.67260697 1.23294973
11.39666329 2.76590083 3.55989606
12.90901653 2.71271949 0.54796921
5.89590161 4.34951511 3.52034699
4.07191790 2.58952727 8.55449843
13.42884647 5.73753144 6.29394445
8.87595311 3.28923818 9.44751580
8.68790862 5.43532422 6.23218629
6.42800747 2.99152628 6.42424511
12.12917872 5.12544819 9.70595250
11.49193866 2.50098086 6.72378276
5.72465989 5.44014973 8.36721726
4.11549606 7.17136652 3.55516161
13.22089732 8.43398342 1.66309238
9.42396886 7.47044352 3.39637414
9.35430855 10.59684207 1.32620103
6.32077595 7.74176459 1.68760936
11.29243746 9.65894488 3.03694982
12.66498259 8.54772305 9.52579784
5.84705785 9.88075248 3.49189528
4.08575204 8.06460743 8.60180578
13.56201915 10.71016135 6.50697314
9.28395758 8.46482768 8.27871144
8.55438240 10.74466948 6.69921873
6.55821997 8.14552962 6.36177556
10.94823228 10.78040275 8.42570281
11.40059073 8.43269133 6.57220405
5.89490949 10.67200565 8.60900028
5.29935905 2.74928152 4.81665978
12.74587438 5.65673501 8.87623475
11.53765097 3.37638493 5.08831131
7.09126470 4.46449033 0.30290497
6.74709471 0.02664651 0.11928616
9.84775371 5.23293888 4.78983614
15.08165579 0.76568799 0.55567871
4.14893621 5.44537877 4.39692254
6.11296709 3.37976191 2.68904853
3.98860199 3.28634081 6.17976963
13.31265040 3.44094354 4.21601248
4.98446482 3.19513512 2.34269962
5.17895026 0.79099404 2.22725825
17.38578564 5.53660524 2.64541003
10.77176460 0.74701006 2.12836533
7.75514010 5.83511709 2.49522880
5.67000649 3.47167825 9.84640683
12.99576207 5.46611202 4.77944611
11.06311975 3.11538302 9.06804265
7.03156927 4.69037370 5.36897956
7.64985599 2.05898230 6.11823204
8.18574337 6.81436583 7.48322968
13.65499989 2.11400160 5.42286998
4.16273140 6.24861803 9.41718278
7.45710753 4.06727214 7.88049507
10.39663396 4.30486217 7.36731327
13.16319623 4.49260182 7.38779039
4.89391243 4.05256550 7.42123081
5.10745515 1.57838279 7.30617806
13.04096741 6.38617746 7.26324214
10.52501024 1.41255937 7.02031297
7.45541536 6.71679143 7.86731596
5.29269148 8.00830442 4.76499428
11.39289890 9.82041712 0.05570789
10.97386071 8.14286739 4.98294762
7.13858075 9.86715762 0.17718497
8.09304157 6.40386012 0.37866878
9.90715753 10.21356964 5.08556704
13.63174819 8.27217639 2.21073316
4.22016787 10.64540293 4.46714176
7.44809958 8.47667016 2.71815213
9.61583077 9.53721500 2.47996409
12.81530970 8.43656748 3.11478212
4.94489105 8.44606657 2.25519091
5.27183435 6.07159163 2.24743234
13.64931177 10.78427466 2.55424563
11.03072991 7.27436544 4.40248513
7.14530814 10.85423053 2.74932099
5.41203541 8.85468217 9.80255331
12.53818869 10.01719417 5.38277546
10.35617833 8.99659279 9.10654584
7.12428069 10.04120813 5.37713314
8.00463202 7.29515878 5.50961986
9.43516750 11.44907224 9.40217689
13.75136990 7.02582560 5.43213338
4.21485018 11.52935181 9.44177189
7.66209672 9.39534398 7.82088260
10.14972616 9.42842170 7.04364039
12.86129111 9.50512773 7.65100110
4.92832734 9.35279568 7.37475607
5.05863930 6.89020315 7.29078931
12.80995636 1.45010811 7.76210717
10.44446026 6.92531795 7.29733597
7.58656649 1.62856083 8.10626911
19.25863329 8.75877607 2.28431768
19.00529557 6.45637284 4.30276417
20.01088235 8.77709130 8.00323597
16.53284547 8.29882161 6.79298645
21.56193641 7.84749641 4.65476926
16.87148382 6.96322639 2.66286848
19.15414072 9.92428542 2.94381781
20.40428413 1.54102283 7.86082768
14.98337942 9.06399873 6.85765562
18.00002597 7.71569049 8.71935915
19.00907779 8.79618606 5.69496235
20.25749126 6.59582342 6.44252160
21.25679005 6.23296375 3.80211950
21.77371822 10.41867814 4.64674085
18.75473458 8.69072639 3.58350941
17.62300351 4.80352000 2.52541481
14.81445343 6.94733730 3.69728417
20.20458634 3.54433371 5.03347618
19.65339293 10.46167057 4.55152628
21.68767109 2.24529034 4.14661047
21.12317046 4.10292103 7.51406283
19.45787408 1.64097441 8.84850192
22.42906144 2.21100559 7.57056629
22.81327933 4.26761681 6.06978381
--------------------------------------------------------------------------------------------------------
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 668794. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23570. 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 2356
Maximum index for augmentation-charges 1756 (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 : 4602
total energy-change (2. order) : 0.1195528E+05 (-0.3969481E+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 = 199879.45393379
-Hartree energ DENC = -257744.61342379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3593.94821973
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.00552225
eigenvalues EBANDS = -6474.47712171
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11955.27571147 eV
energy without entropy = 11955.28123371 energy(sigma->0) = 11955.27755222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4692
total energy-change (2. order) :-0.8136199E+04 (-0.7851649E+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 = 199879.45393379
-Hartree energ DENC = -257744.61342379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3593.94821973
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = 0.00555217
eigenvalues EBANDS = -14610.68725353
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3819.07665407 eV
energy without entropy = 3819.07110190 energy(sigma->0) = 3819.07480335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5244
total energy-change (2. order) :-0.9820081E+03 (-0.9568591E+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 = 199879.45393379
-Hartree energ DENC = -257744.61342379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3593.94821973
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.12176842
eigenvalues EBANDS = -15592.56801159
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2837.06857541 eV
energy without entropy = 2837.19034383 energy(sigma->0) = 2837.10916489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 6591
total energy-change (2. order) :-0.9032564E+02 (-0.8867435E+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 = 199879.45393379
-Hartree energ DENC = -257744.61342379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3593.94821973
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.05213093
eigenvalues EBANDS = -15682.96328747
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2746.74293703 eV
energy without entropy = 2746.79506795 energy(sigma->0) = 2746.76031400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5487
total energy-change (2. order) :-0.9041162E+01 (-0.9006525E+01)
number of electron 819.0000367 magnetization
augmentation part 79.3189804 magnetization
Broyden mixing:
rms(total) = 0.19813E+03 rms(broyden)= 0.19813E+03
rms(prec ) = 0.19826E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 199879.45393379
-Hartree energ DENC = -257744.61342379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3593.94821973
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.03100587
eigenvalues EBANDS = -15692.02557483
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2737.70177473 eV
energy without entropy = 2737.73278060 energy(sigma->0) = 2737.71211002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5808
total energy-change (2. order) :-0.1038506E+03 (-0.4492686E+03)
number of electron 819.0000219 magnetization
augmentation part 55.6864656 magnetization
Broyden mixing:
rms(total) = 0.50204E+02 rms(broyden)= 0.50202E+02
rms(prec ) = 0.51380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 199879.45393379
-Hartree energ DENC = -262907.60073743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3692.89818322
PAW double counting = 658833.35526160 -658213.85784726
entropy T*S EENTRO = 0.03526102
eigenvalues EBANDS = -10847.93055247
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2633.85117862 eV
energy without entropy = 2633.81591761 energy(sigma->0) = 2633.83942495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
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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 EDDDAV: Call to ZHEGV failed. Returncode = 10 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------