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 10:31:13
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 0.172 0.117 0.356- 33 1.94 72 1.96 45 1.99 44 2.06 24 3.15 8 3.27 5 3.35
2 0.685 0.310 0.299- 97 0.36
3 0.376 0.067 0.392- 70 1.71 53 1.80 80 1.99 42 2.02 47 2.41 35 2.59 28 2.74 20 3.23
22 3.26
4 0.357 0.426 0.123- 36 1.89 69 1.97 48 2.03 54 2.24 41 2.36 42 2.46 21 3.26 5 3.27
27 3.32 8 3.45
5 0.279 0.167 0.138- 37 1.95 41 2.04 49 2.12 45 2.15 80 2.18 36 2.23 44 2.32 4 3.27
20 3.34 1 3.35 8 3.43 16 3.48
6 0.481 0.351 0.358- 35 1.88 50 2.04 43 2.05 38 2.17 79 2.30 15 3.28
7 0.519 0.162 0.109- 34 2.06 51 2.11 39 2.11 43 2.17 78 2.30 46 2.33 47 2.45 14 3.11
18 3.26
8 0.250 0.372 0.356- 44 2.08 52 2.10 40 2.13 41 2.13 77 2.14 33 2.24 48 2.34 17 3.16
1 3.27 13 3.37 5 3.43 4 3.45
9 0.172 0.115 0.851- 88 1.94 61 1.97 49 1.98 60 2.07 32 3.15 13 3.27 16 3.30
10 0.582 0.432 0.635- 87 1.88 50 1.90 62 1.91 59 2.02 31 3.18 14 3.31 15 3.38
11 0.387 0.133 0.868- 37 2.02 51 2.04 86 2.15 57 2.17 58 2.29 96 2.29 63 2.34 20 3.24
14 3.39 30 3.43 13 3.47
12 0.367 0.418 0.634- 38 2.07 52 2.09 85 2.16 64 2.18 58 2.19 57 2.26 95 2.29 13 3.36
19 3.36 29 3.40 27 3.47
13 0.277 0.171 0.639- 53 2.02 33 2.08 61 2.10 57 2.12 52 2.16 60 2.22 96 2.25 9 3.27
12 3.36 8 3.37 16 3.38 28 3.41 11 3.47
14 0.485 0.369 0.870- 46 1.69 34 1.96 51 2.10 62 2.14 54 2.17 59 2.23 58 2.26 95 2.42
7 3.11 10 3.31 11 3.39
15 0.505 0.163 0.640- 35 2.05 94 2.10 59 2.11 55 2.12 63 2.15 58 2.35 50 2.48 26 3.12
6 3.28 10 3.38 30 3.47
16 0.247 0.377 0.851- 60 2.05 56 2.10 93 2.10 36 2.16 64 2.26 49 2.29 57 2.33 25 3.13
9 3.30 13 3.38 5 3.48
17 0.173 0.618 0.353- 65 1.93 40 1.95 77 2.00 76 2.06 8 3.16 21 3.23 24 3.27
18 0.583 0.886 0.144- 66 1.94 75 1.96 78 2.03 39 2.13 71 2.59 23 2.93 22 3.18 7 3.26
19 0.391 0.629 0.358- 79 2.00 67 2.08 85 2.12 74 2.19 73 2.21 38 2.23 48 2.29 22 3.32
12 3.36 21 3.45
20 0.371 0.926 0.135- 86 2.02 74 2.05 68 2.15 80 2.16 37 2.18 47 2.22 73 2.36 3 3.23
11 3.24 22 3.34 5 3.34 21 3.47
21 0.277 0.672 0.144- 73 2.07 77 2.08 81 2.12 69 2.13 76 2.16 68 2.23 48 2.26 17 3.23
4 3.26 24 3.34 32 3.42 19 3.45 20 3.47
22 0.480 0.874 0.347- 74 2.08 75 2.12 70 2.13 78 2.16 82 2.17 47 2.17 67 2.19 18 3.18
3 3.26 19 3.32 20 3.34 31 3.46
23 0.510 0.671 0.106- 71 1.61 83 2.03 66 2.23 75 2.28 79 2.35 18 2.93 30 3.23
24 0.250 0.875 0.355- 76 2.08 72 2.11 84 2.12 45 2.14 80 2.22 65 2.26 73 2.30 1 3.15
17 3.27 21 3.34 29 3.40
25 0.172 0.622 0.853- 81 1.94 56 1.96 93 1.99 92 2.05 16 3.13 32 3.25 29 3.27
26 0.582 0.922 0.644- 82 1.90 94 1.98 55 1.99 91 2.03 15 3.12 30 3.25 31 3.25
27 0.390 0.631 0.853- 83 2.00 54 2.00 69 2.12 95 2.14 89 2.15 90 2.19 64 2.30 4 3.32
30 3.32 31 3.38 29 3.42 12 3.47
28 0.367 0.918 0.636- 70 2.06 84 2.08 90 2.14 96 2.18 53 2.18 89 2.23 63 2.28 3 2.74
29 3.36 30 3.38 13 3.41
29 0.277 0.670 0.639- 85 2.05 65 2.09 93 2.11 89 2.14 84 2.17 64 2.23 92 2.23 25 3.27
28 3.36 32 3.39 12 3.40 24 3.40 27 3.42
30 0.477 0.879 0.852- 66 2.05 86 2.07 83 2.13 94 2.13 90 2.14 63 2.18 91 2.24 23 3.23
26 3.25 27 3.32 31 3.35 28 3.38 11 3.43 15 3.47
31 0.501 0.672 0.643- 67 2.06 91 2.08 95 2.18 87 2.19 62 2.21 90 2.23 82 2.25 10 3.18
26 3.25 30 3.35 27 3.38 22 3.46
32 0.251 0.875 0.855- 92 2.07 68 2.12 88 2.12 61 2.14 81 2.26 96 2.27 89 2.29 9 3.15
25 3.25 29 3.39 21 3.42
33 0.224 0.184 0.474- 1 1.94 13 2.08 8 2.24
34 0.539 0.345 0.018- 46 1.10 14 1.96 7 2.06
35 0.462 0.194 0.464- 6 1.88 15 2.05 3 2.59
36 0.295 0.365 0.032- 4 1.89 16 2.16 5 2.23
37 0.343 0.114 0.039- 5 1.95 11 2.02 20 2.18
38 0.415 0.436 0.464- 12 2.07 6 2.17 19 2.23
39 0.593 0.078 0.048- 7 2.11 18 2.13
40 0.175 0.440 0.441- 17 1.95 8 2.13
41 0.314 0.264 0.275- 42 1.67 5 2.04 8 2.13 4 2.36
42 0.384 0.249 0.298- 41 1.67 3 2.02 4 2.46
43 0.545 0.276 0.256- 6 2.05 7 2.17
44 0.206 0.270 0.231- 1 2.06 8 2.08 5 2.32
45 0.215 0.034 0.225- 1 1.99 24 2.14 5 2.15
46 0.494 0.374 0.032- 34 1.10 14 1.69 7 2.33
47 0.440 0.033 0.218- 22 2.17 20 2.22 3 2.41 7 2.45
48 0.324 0.511 0.270- 4 2.03 21 2.26 19 2.29 8 2.34
49 0.223 0.186 0.974- 9 1.98 5 2.12 16 2.29
50 0.537 0.368 0.507- 10 1.90 6 2.04 15 2.48
51 0.463 0.179 0.946- 11 2.04 14 2.10 7 2.11
52 0.298 0.358 0.532- 12 2.09 8 2.10 13 2.16
53 0.341 0.107 0.537- 3 1.80 13 2.02 28 2.18
54 0.407 0.450 0.935- 27 2.00 14 2.17 4 2.24
55 0.579 0.102 0.548- 26 1.99 15 2.12
56 0.174 0.443 0.938- 25 1.96 16 2.10
57 0.322 0.264 0.775- 13 2.12 11 2.17 12 2.26 16 2.33
58 0.433 0.284 0.720- 12 2.19 14 2.26 11 2.29 15 2.35
59 0.549 0.279 0.755- 10 2.02 15 2.11 14 2.23
60 0.207 0.270 0.729- 16 2.05 9 2.07 13 2.22
61 0.217 0.034 0.724- 9 1.97 13 2.10 32 2.14
62 0.542 0.506 0.766- 10 1.91 14 2.14 31 2.21
63 0.437 0.033 0.715- 15 2.15 30 2.18 28 2.28 11 2.34
64 0.319 0.512 0.775- 12 2.18 29 2.23 16 2.26 27 2.30
65 0.225 0.684 0.472- 17 1.93 29 2.09 24 2.26
66 0.518 0.880 0.029- 18 1.94 30 2.05 23 2.23
67 0.457 0.691 0.468- 31 2.06 19 2.08 22 2.19
68 0.299 0.864 0.031- 32 2.12 20 2.15 21 2.23
69 0.343 0.602 0.033- 4 1.97 27 2.12 21 2.13
70 0.414 0.936 0.464- 3 1.71 28 2.06 22 2.13
71 0.578 0.660 0.080- 23 1.61 18 2.59
72 0.176 0.938 0.443- 1 1.96 24 2.11
73 0.323 0.762 0.276- 21 2.07 19 2.21 24 2.30 20 2.36
74 0.427 0.790 0.222- 20 2.05 22 2.08 19 2.19
75 0.544 0.761 0.278- 18 1.96 22 2.12 23 2.28
76 0.208 0.770 0.228- 17 2.06 24 2.08 21 2.16
77 0.218 0.534 0.225- 17 2.00 21 2.08 8 2.14
78 0.549 0.998 0.268- 18 2.03 22 2.16 7 2.30
79 0.448 0.545 0.253- 19 2.00 6 2.30 23 2.35
80 0.318 0.009 0.271- 3 1.99 20 2.16 5 2.18 24 2.22
81 0.226 0.684 0.972- 25 1.94 21 2.12 32 2.26
82 0.530 0.860 0.526- 26 1.90 22 2.17 31 2.25
83 0.454 0.694 0.953- 27 2.00 23 2.03 30 2.13
84 0.298 0.858 0.532- 28 2.08 24 2.12 29 2.17
85 0.342 0.605 0.533- 29 2.05 19 2.12 12 2.16
86 0.410 0.941 0.957- 20 2.02 30 2.07 11 2.15
87 0.576 0.602 0.548- 10 1.88 31 2.19
88 0.176 0.939 0.940- 9 1.94 32 2.12
89 0.324 0.764 0.775- 29 2.14 27 2.15 28 2.23 32 2.29
90 0.431 0.783 0.716- 30 2.14 28 2.14 27 2.19 31 2.23
91 0.547 0.774 0.767- 26 2.03 31 2.08 30 2.24
92 0.208 0.773 0.729- 25 2.05 32 2.07 29 2.23
93 0.215 0.537 0.722- 25 1.99 16 2.10 29 2.11
94 0.541 0.011 0.771- 26 1.98 15 2.10 30 2.13
95 0.436 0.533 0.720- 27 2.14 31 2.18 12 2.29 14 2.42
96 0.321 0.014 0.776- 28 2.18 13 2.25 32 2.27 11 2.29
97 0.694 0.321 0.324- 2 0.36
98 0.805 0.495 0.512- 102 1.82 101 1.84 100 2.09
99 0.856 0.185 0.585- 104 1.25 103 1.45
100 0.776 0.612 0.645- 105 1.16 106 1.18 107 1.29 98 2.09
101 0.882 0.486 0.543- 108 1.16 110 1.21 109 1.26 98 1.84
102 0.777 0.561 0.350- 113 1.20 112 1.23 111 1.26 98 1.82
103 0.851 0.154 0.454- 115 0.89 116 1.10 99 1.45
104 0.864 0.189 0.705- 118 1.09 119 1.12 117 1.24 99 1.25
105 0.730 0.647 0.630- 100 1.16
106 0.793 0.575 0.753- 100 1.18
107 0.812 0.700 0.596- 100 1.29
108 0.887 0.427 0.648- 101 1.16
109 0.892 0.406 0.468- 101 1.26
110 0.906 0.587 0.511- 101 1.21
111 0.806 0.663 0.327- 102 1.26
112 0.792 0.483 0.280- 102 1.23
113 0.726 0.576 0.343- 102 1.20
114 0.903 0.067 0.463-
115 0.823 0.098 0.481- 103 0.89
116 0.862 0.229 0.372- 103 1.10
117 0.870 0.284 0.760- 104 1.24
118 0.826 0.137 0.744- 104 1.09
119 0.907 0.142 0.716- 104 1.12
120 0.792 0.310 0.371-
-----------------------------------------------------------------------------
| |
| 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)
0.171804680 0.116575580 0.355538320
0.685166000 0.309844240 0.298973810
0.375777710 0.066991090 0.392153130
0.357031700 0.425533260 0.122646250
0.279080610 0.166901180 0.137917810
0.481265100 0.350934290 0.358412690
0.518590460 0.162171870 0.108970240
0.250039100 0.372358030 0.356486310
0.171618780 0.114915960 0.850741060
0.582418020 0.431951820 0.634802870
0.387277550 0.132903860 0.867711620
0.366631910 0.418439340 0.634271210
0.276616630 0.170789450 0.639458410
0.484762540 0.368552660 0.869692000
0.504670120 0.162722340 0.639770420
0.247277180 0.377409570 0.850636950
0.173001730 0.617886980 0.353368310
0.583093290 0.886058460 0.144371450
0.391086190 0.629232240 0.357525860
0.371079110 0.926007880 0.135037350
0.276629850 0.672207890 0.144318500
0.480056940 0.874247350 0.346954190
0.509983980 0.670791510 0.106013550
0.250056980 0.874990130 0.354754100
0.172464530 0.621779240 0.852880270
0.582180260 0.922032680 0.643727690
0.389601150 0.631312300 0.853471210
0.366769700 0.918111580 0.635889660
0.276986150 0.669664610 0.639161370
0.476636920 0.879368620 0.851762050
0.501481390 0.671994950 0.642670740
0.251124380 0.874880280 0.854988180
0.224265280 0.183970190 0.473620860
0.538575780 0.344697130 0.017827470
0.461562350 0.194260740 0.463542450
0.295285640 0.365093990 0.032028050
0.343133590 0.114451700 0.038525000
0.415006680 0.436255360 0.463702910
0.593410950 0.078201080 0.048072630
0.175292130 0.440390290 0.440514290
0.313701530 0.263842220 0.275452440
0.384165310 0.248584560 0.298346190
0.544628890 0.276168580 0.256208520
0.206006670 0.270082540 0.231116930
0.215214030 0.034351880 0.224924300
0.494248820 0.374265960 0.031684500
0.440112330 0.032655760 0.217800210
0.323711400 0.510588410 0.269986510
0.223001380 0.185579330 0.974197360
0.536731370 0.367809700 0.507373300
0.462621970 0.179295530 0.946492840
0.297549220 0.357532140 0.532246500
0.340735120 0.106707550 0.536624590
0.406956470 0.450162900 0.934541840
0.578710710 0.101639950 0.548257890
0.174184790 0.442582050 0.938153720
0.322337260 0.263525990 0.775395640
0.432696190 0.284358380 0.719583420
0.549490520 0.278848770 0.754630160
0.206858030 0.270355670 0.728953970
0.216713280 0.034383280 0.723953310
0.542412290 0.506346200 0.766292600
0.437403620 0.033074220 0.714614650
0.319305040 0.511961690 0.775296070
0.224528590 0.684210710 0.472042900
0.517920580 0.879564200 0.028532680
0.457049400 0.691073360 0.467756870
0.299239930 0.863668680 0.031050340
0.342751440 0.601954120 0.032831650
0.413670020 0.936145780 0.463577350
0.577563490 0.659538130 0.080221370
0.176170600 0.938046260 0.443391220
0.322657940 0.761943040 0.276090360
0.427318230 0.790325190 0.221871400
0.544495010 0.761355940 0.277664350
0.208042530 0.770061690 0.228225340
0.218066890 0.534343450 0.225076430
0.549183760 0.998046320 0.268402550
0.447922900 0.545229600 0.253248710
0.318072500 0.009384790 0.271406050
0.225879280 0.683632210 0.972055850
0.529979490 0.860379160 0.526497140
0.454409890 0.694022840 0.952549550
0.298407010 0.857645820 0.531657310
0.341992530 0.604986040 0.533054870
0.409602000 0.941133730 0.957018250
0.576211110 0.601932710 0.548457710
0.176392950 0.938953720 0.939749150
0.323678620 0.763881190 0.775036400
0.430846450 0.783153250 0.716051990
0.546520060 0.773847740 0.766651930
0.208180050 0.772807520 0.729181770
0.214967060 0.536621030 0.722465400
0.541110020 0.011139440 0.771361240
0.436212890 0.533444060 0.719856140
0.320977290 0.014453950 0.776236750
0.693661280 0.321444250 0.324120440
0.804516270 0.494756430 0.512475420
0.855901560 0.185125670 0.585493820
0.776428690 0.611937550 0.644843790
0.881962260 0.485501160 0.542868460
0.776600470 0.561499170 0.349802650
0.850741290 0.153549300 0.453573630
0.864067520 0.189017330 0.705450310
0.729632680 0.646961730 0.629540590
0.792768270 0.575403820 0.752944590
0.812248620 0.699715880 0.596153940
0.886964750 0.426949730 0.648311460
0.892439320 0.405740340 0.467661500
0.905839810 0.587461060 0.511174190
0.805873330 0.663015090 0.327370210
0.792013900 0.482817700 0.280354310
0.725781540 0.576151360 0.343177010
0.903326750 0.067108100 0.463031210
0.822936820 0.097876700 0.481496490
0.862358820 0.229339410 0.371760480
0.870281450 0.283925590 0.760306750
0.825774980 0.137456600 0.744077810
0.907058690 0.141900530 0.716346010
0.792208520 0.310144730 0.371174790
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)
0.17180468 0.11657558 0.35553832
0.68516600 0.30984424 0.29897381
0.37577771 0.06699109 0.39215313
0.35703170 0.42553326 0.12264625
0.27908061 0.16690118 0.13791781
0.48126510 0.35093429 0.35841269
0.51859046 0.16217187 0.10897024
0.25003910 0.37235803 0.35648631
0.17161878 0.11491596 0.85074106
0.58241802 0.43195182 0.63480287
0.38727755 0.13290386 0.86771162
0.36663191 0.41843934 0.63427121
0.27661663 0.17078945 0.63945841
0.48476254 0.36855266 0.86969200
0.50467012 0.16272234 0.63977042
0.24727718 0.37740957 0.85063695
0.17300173 0.61788698 0.35336831
0.58309329 0.88605846 0.14437145
0.39108619 0.62923224 0.35752586
0.37107911 0.92600788 0.13503735
0.27662985 0.67220789 0.14431850
0.48005694 0.87424735 0.34695419
0.50998398 0.67079151 0.10601355
0.25005698 0.87499013 0.35475410
0.17246453 0.62177924 0.85288027
0.58218026 0.92203268 0.64372769
0.38960115 0.63131230 0.85347121
0.36676970 0.91811158 0.63588966
0.27698615 0.66966461 0.63916137
0.47663692 0.87936862 0.85176205
0.50148139 0.67199495 0.64267074
0.25112438 0.87488028 0.85498818
0.22426528 0.18397019 0.47362086
0.53857578 0.34469713 0.01782747
0.46156235 0.19426074 0.46354245
0.29528564 0.36509399 0.03202805
0.34313359 0.11445170 0.03852500
0.41500668 0.43625536 0.46370291
0.59341095 0.07820108 0.04807263
0.17529213 0.44039029 0.44051429
0.31370153 0.26384222 0.27545244
0.38416531 0.24858456 0.29834619
0.54462889 0.27616858 0.25620852
0.20600667 0.27008254 0.23111693
0.21521403 0.03435188 0.22492430
0.49424882 0.37426596 0.03168450
0.44011233 0.03265576 0.21780021
0.32371140 0.51058841 0.26998651
0.22300138 0.18557933 0.97419736
0.53673137 0.36780970 0.50737330
0.46262197 0.17929553 0.94649284
0.29754922 0.35753214 0.53224650
0.34073512 0.10670755 0.53662459
0.40695647 0.45016290 0.93454184
0.57871071 0.10163995 0.54825789
0.17418479 0.44258205 0.93815372
0.32233726 0.26352599 0.77539564
0.43269619 0.28435838 0.71958342
0.54949052 0.27884877 0.75463016
0.20685803 0.27035567 0.72895397
0.21671328 0.03438328 0.72395331
0.54241229 0.50634620 0.76629260
0.43740362 0.03307422 0.71461465
0.31930504 0.51196169 0.77529607
0.22452859 0.68421071 0.47204290
0.51792058 0.87956420 0.02853268
0.45704940 0.69107336 0.46775687
0.29923993 0.86366868 0.03105034
0.34275144 0.60195412 0.03283165
0.41367002 0.93614578 0.46357735
0.57756349 0.65953813 0.08022137
0.17617060 0.93804626 0.44339122
0.32265794 0.76194304 0.27609036
0.42731823 0.79032519 0.22187140
0.54449501 0.76135594 0.27766435
0.20804253 0.77006169 0.22822534
0.21806689 0.53434345 0.22507643
0.54918376 0.99804632 0.26840255
0.44792290 0.54522960 0.25324871
0.31807250 0.00938479 0.27140605
0.22587928 0.68363221 0.97205585
0.52997949 0.86037916 0.52649714
0.45440989 0.69402284 0.95254955
0.29840701 0.85764582 0.53165731
0.34199253 0.60498604 0.53305487
0.40960200 0.94113373 0.95701825
0.57621111 0.60193271 0.54845771
0.17639295 0.93895372 0.93974915
0.32367862 0.76388119 0.77503640
0.43084645 0.78315325 0.71605199
0.54652006 0.77384774 0.76665193
0.20818005 0.77280752 0.72918177
0.21496706 0.53662103 0.72246540
0.54111002 0.01113944 0.77136124
0.43621289 0.53344406 0.71985614
0.32097729 0.01445395 0.77623675
0.69366128 0.32144425 0.32412044
0.80451627 0.49475643 0.51247542
0.85590156 0.18512567 0.58549382
0.77642869 0.61193755 0.64484379
0.88196226 0.48550116 0.54286846
0.77660047 0.56149917 0.34980265
0.85074129 0.15354930 0.45357363
0.86406752 0.18901733 0.70545031
0.72963268 0.64696173 0.62954059
0.79276827 0.57540382 0.75294459
0.81224862 0.69971588 0.59615394
0.88696475 0.42694973 0.64831146
0.89243932 0.40574034 0.46766150
0.90583981 0.58746106 0.51117419
0.80587333 0.66301509 0.32737021
0.79201390 0.48281770 0.28035431
0.72578154 0.57615136 0.34317701
0.90332675 0.06710810 0.46303121
0.82293682 0.09787670 0.48149649
0.86235882 0.22933941 0.37176048
0.87028145 0.28392559 0.76030675
0.82577498 0.13745660 0.74407781
0.90705869 0.14190053 0.71634601
0.79220852 0.31014473 0.37117479
position of ions in cartesian coordinates (Angst):
4.03054123 1.81737038 3.59728477
16.07400806 3.76883429 3.02497332
8.81575259 1.35302754 3.96774806
8.37597082 4.70285856 1.24091684
6.54723669 1.99212213 1.39543225
11.29048887 4.30115876 3.62636722
12.16614256 1.89452814 1.10254496
5.86592229 4.52461535 3.60687639
4.02618001 2.61353750 8.60767373
13.66353840 5.61233613 6.42284267
9.08553907 2.83170116 8.77937937
8.60119194 5.46852640 6.41746342
6.48943167 2.85738972 6.46994675
11.37253888 5.32766720 8.79941657
11.83957111 2.77256788 6.47310362
5.80112759 5.39004483 8.60662036
4.05862405 7.11671669 3.57532892
13.67938025 9.61003007 1.46072923
9.17488984 7.24355949 3.61739441
8.70552334 10.01728033 1.36628817
6.48974181 7.34781462 1.46019349
11.26214541 9.81797744 3.51043179
11.96423437 7.26988891 1.07262961
5.86634175 9.83865152 3.58935014
4.04602132 7.97869300 8.62931794
13.65796054 10.81111603 6.51314270
9.14005077 8.08050551 8.63529699
8.60442450 10.75675879 6.43383866
6.49810062 8.13404297 6.46694134
11.18191168 10.70165659 8.61800395
11.76476344 8.16446013 6.50244863
5.89138298 10.65947979 8.65064547
5.26126795 2.72431051 4.79202665
12.63499857 3.67552812 0.18037574
10.82826196 2.81660382 4.69005477
6.92740702 3.91462229 0.32405513
8.04992088 1.27398395 0.38979032
9.73606501 5.37670594 4.69167828
13.92143276 0.90621077 0.48639185
4.11235688 5.38234176 4.45705921
7.35944417 3.24357066 2.78698754
9.01252586 3.11979318 3.01862315
12.77700465 3.34233806 2.59228037
4.83292060 3.23672865 2.33840732
5.04892545 0.73297507 2.27575120
11.59508720 4.01107959 0.32057914
10.32504406 0.70332700 2.20367070
7.59427592 5.84468992 2.73168406
5.23161683 3.56388506 9.85678653
12.59172867 4.72444195 5.13352891
10.85312067 3.45189014 9.57647624
6.98051065 4.65659702 5.38519231
7.99365273 2.01054856 5.42948918
9.54720693 6.29750883 9.45555777
13.57656483 1.97605906 5.54719321
4.08637866 6.22325308 9.49210225
7.56203857 4.06173784 7.84533978
10.15106127 4.19039326 7.28063989
12.89105859 4.18970137 7.63523768
4.85289352 4.05766927 7.37544975
5.08409788 1.55331731 7.32485380
12.72500317 6.61535123 7.75323655
10.26149767 1.52412458 7.23036660
7.49090262 6.68954694 7.84433234
5.26744521 8.01330183 4.77606108
12.15042717 9.35098569 0.28868949
10.72238806 8.07885264 4.73269566
7.02017474 9.18697866 0.31416280
8.04095564 6.42146817 0.33218584
9.70470694 10.66438047 4.69040788
13.54965103 7.10846776 0.81166810
4.13296580 10.65131382 4.48616757
7.56956173 8.51356922 2.79344192
10.02489422 8.72470467 2.24486240
12.77386382 8.50994523 2.80936732
4.88068191 8.52079661 2.30915064
5.11585360 6.02217588 2.27729043
12.88386199 10.99845591 2.71565778
10.50828019 6.18362346 2.56233344
7.46198721 0.54525053 2.74604675
5.29913243 8.82880932 9.83511904
12.43332943 9.96630561 5.32702113
10.66046511 8.90666926 9.63775715
7.00063442 9.94587137 5.37923097
8.02315159 7.27551249 5.39337128
9.60927111 11.52797104 9.68297080
13.51792416 7.26852424 5.54921496
4.13818213 11.47653394 9.50824457
7.59350690 9.35394487 7.84170504
10.10766633 9.46088242 7.24490940
12.82137154 9.44559438 7.75687220
4.88390814 9.37301946 7.37775459
5.04313153 6.86358346 7.30979934
12.69445189 1.38534335 7.80452031
10.23356312 6.82568965 7.28339923
7.53013364 1.42841600 7.85385001
16.27330750 3.93286135 3.27940325
18.87396778 6.07567847 5.18515141
20.07946772 2.92036418 5.92394091
18.21503260 7.53273893 6.52443524
20.69085226 6.02771767 5.49266375
18.21906256 6.51438279 3.53925210
19.95840768 2.36957407 4.58919171
20.27104130 3.15864432 7.13764315
17.11719727 7.87808112 6.36959969
18.59835947 7.32391466 7.61818333
19.05536887 8.38125742 6.03179845
20.80821077 5.58162108 6.55952061
20.93664430 5.06042041 4.73173072
21.25102006 7.05417727 5.17198576
18.90580444 7.55136508 3.31228395
18.58066193 5.56796561 2.83658394
17.02684944 6.65848750 3.47221484
21.19206362 1.47073294 4.68488212
19.30611426 1.82654801 4.87171112
20.23095516 3.03685163 3.76141821
20.41682022 4.25273221 7.69267259
19.37269755 2.67670394 7.52847055
21.27961501 2.67814298 7.24788425
18.58522772 3.89065436 3.75549229
--------------------------------------------------------------------------------------------------------
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 2344
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 : 4431
total energy-change (2. order) : 0.9214365E+04 (-0.3796324E+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 = 193345.67434389
-Hartree energ DENC = -255702.03224377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3524.28883518
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = 0.00236494
eigenvalues EBANDS = -4654.53795624
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9214.36496969 eV
energy without entropy = 9214.36260475 energy(sigma->0) = 9214.36418138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4953
total energy-change (2. order) :-0.8218728E+04 (-0.7991302E+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 = 193345.67434389
-Hartree energ DENC = -255702.03224377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3524.28883518
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.03073529
eigenvalues EBANDS = -12873.23247724
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 995.63734846 eV
energy without entropy = 995.66808375 energy(sigma->0) = 995.64759356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4725
total energy-change (2. order) :-0.8696467E+03 (-0.8626411E+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 = 193345.67434389
-Hartree energ DENC = -255702.03224377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3524.28883518
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.03428803
eigenvalues EBANDS = -13742.87560238
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.99067059 eV
energy without entropy = 126.02495861 energy(sigma->0) = 126.00209993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7377
total energy-change (2. order) :-0.7559657E+02 (-0.7544954E+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 = 193345.67434389
-Hartree energ DENC = -255702.03224377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3524.28883518
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.07922957
eigenvalues EBANDS = -13818.42723158
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.39409984 eV
energy without entropy = 50.47332941 energy(sigma->0) = 50.42050970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5757
total energy-change (2. order) :-0.1068328E+02 (-0.1068206E+02)
number of electron 818.9999719 magnetization
augmentation part 55.6686392 magnetization
Broyden mixing:
rms(total) = 0.57552E+02 rms(broyden)= 0.57532E+02
rms(prec ) = 0.57744E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -255702.03224377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3524.28883518
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.07914973
eigenvalues EBANDS = -13829.11058722
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.71082405 eV
energy without entropy = 39.78997378 energy(sigma->0) = 39.73720729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4641
total energy-change (2. order) : 0.2615648E+03 (-0.2222870E+03)
number of electron 818.9999806 magnetization
augmentation part 54.4887398 magnetization
Broyden mixing:
rms(total) = 0.12486E+02 rms(broyden)= 0.12451E+02
rms(prec ) = 0.12592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257695.96970872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3612.46469733
PAW double counting = 129793.33126816 -129234.44734467
entropy T*S EENTRO = 0.05866441
eigenvalues EBANDS = -11717.33394420
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.27565234 eV
energy without entropy = 301.21698793 energy(sigma->0) = 301.25609754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5016
total energy-change (2. order) : 0.1335501E+02 (-0.2436483E+02)
number of electron 818.9999807 magnetization
augmentation part 46.8983299 magnetization
Broyden mixing:
rms(total) = 0.77156E+01 rms(broyden)= 0.77132E+01
rms(prec ) = 0.78565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
1.3219 0.6878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257382.68435876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3595.99104919
PAW double counting = 132219.62615534 -131690.70590327
entropy T*S EENTRO = -0.04411176
eigenvalues EBANDS = -11970.72418659
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.63066418 eV
energy without entropy = 314.67477594 energy(sigma->0) = 314.64536810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) :-0.1128441E+02 (-0.3498707E+02)
number of electron 818.9999776 magnetization
augmentation part 41.0664788 magnetization
Broyden mixing:
rms(total) = 0.70916E+01 rms(broyden)= 0.70886E+01
rms(prec ) = 0.71668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
1.3812 0.7644 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257914.86003265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.36357812
PAW double counting = 152574.62658537 -151967.52362831
entropy T*S EENTRO = 0.00478412
eigenvalues EBANDS = -11529.43705739
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.34624930 eV
energy without entropy = 303.34146518 energy(sigma->0) = 303.34465459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4812
total energy-change (2. order) :-0.4189210E+01 (-0.4997700E+01)
number of electron 818.9999785 magnetization
augmentation part 38.1241916 magnetization
Broyden mixing:
rms(total) = 0.56619E+01 rms(broyden)= 0.56582E+01
rms(prec ) = 0.58168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
1.4977 0.6061 0.5468 0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257991.31971001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3599.73479440
PAW double counting = 156063.94907503 -155413.63383540
entropy T*S EENTRO = -0.00273624
eigenvalues EBANDS = -11502.74256865
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.15703918 eV
energy without entropy = 299.15977541 energy(sigma->0) = 299.15795126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5163
total energy-change (2. order) :-0.1271530E+02 (-0.8693351E+01)
number of electron 818.9999794 magnetization
augmentation part 36.2385172 magnetization
Broyden mixing:
rms(total) = 0.84211E+01 rms(broyden)= 0.84187E+01
rms(prec ) = 0.85402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
1.5417 0.6477 0.6510 0.6510 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257928.81748425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.54415806
PAW double counting = 161728.71123318 -161031.32573643
entropy T*S EENTRO = -0.03070729
eigenvalues EBANDS = -11626.81174071
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.44174260 eV
energy without entropy = 286.47244989 energy(sigma->0) = 286.45197836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5199
total energy-change (2. order) :-0.5058801E+01 (-0.3487542E+01)
number of electron 818.9999786 magnetization
augmentation part 33.6833810 magnetization
Broyden mixing:
rms(total) = 0.87737E+01 rms(broyden)= 0.87716E+01
rms(prec ) = 0.88644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
1.5295 0.6441 0.6656 0.6656 0.1894 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -258033.08568801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.04299606
PAW double counting = 164975.35806071 -164248.45969382
entropy T*S EENTRO = -0.04056447
eigenvalues EBANDS = -11558.60418923
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.38294128 eV
energy without entropy = 281.42350575 energy(sigma->0) = 281.39646277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4623
total energy-change (2. order) : 0.2242044E+00 (-0.2317990E+00)
number of electron 818.9999784 magnetization
augmentation part 33.2442238 magnetization
Broyden mixing:
rms(total) = 0.89672E+01 rms(broyden)= 0.89671E+01
rms(prec ) = 0.90664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7249
1.6455 0.7532 0.7532 0.7197 0.4795 0.4795 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -258038.03119712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.32526101
PAW double counting = 164402.49407232 -163678.14225266
entropy T*S EENTRO = -0.03910735
eigenvalues EBANDS = -11551.17165051
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.60714573 eV
energy without entropy = 281.64625308 energy(sigma->0) = 281.62018151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5370
total energy-change (2. order) :-0.6736309E+00 (-0.2368554E+01)
number of electron 818.9999772 magnetization
augmentation part 32.3852995 magnetization
Broyden mixing:
rms(total) = 0.93985E+01 rms(broyden)= 0.93978E+01
rms(prec ) = 0.95146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
1.6089 0.7652 0.7741 0.7741 0.7546 0.4355 0.4355 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257999.89618207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.52659571
PAW double counting = 166646.49547032 -165944.99718254
entropy T*S EENTRO = -0.06797029
eigenvalues EBANDS = -11565.29923638
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.93351480 eV
energy without entropy = 281.00148509 energy(sigma->0) = 280.95617156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5370
total energy-change (2. order) : 0.2436708E+01 (-0.8361959E+00)
number of electron 818.9999777 magnetization
augmentation part 32.3560534 magnetization
Broyden mixing:
rms(total) = 0.10303E+02 rms(broyden)= 0.10303E+02
rms(prec ) = 0.10401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.4689 1.6629 1.1532 1.1532 0.6784 0.6784 0.5778 0.2897 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257926.56606507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.23093581
PAW double counting = 162317.28525791 -161601.97813687
entropy T*S EENTRO = -0.07914294
eigenvalues EBANDS = -11650.69464575
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.37022314 eV
energy without entropy = 283.44936607 energy(sigma->0) = 283.39660412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 6036
total energy-change (2. order) :-0.3690481E+01 (-0.2977333E+02)
number of electron 818.9999818 magnetization
augmentation part 43.2315065 magnetization
Broyden mixing:
rms(total) = 0.86471E+01 rms(broyden)= 0.86323E+01
rms(prec ) = 0.89266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9946
2.8982 1.7279 1.0422 1.0422 0.9768 0.7417 0.5765 0.2682 0.3361 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257758.81164031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.40807129
PAW double counting = 140280.93341917 -139647.84847665
entropy T*S EENTRO = -0.02167450
eigenvalues EBANDS = -11740.15197660
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.67974243 eV
energy without entropy = 279.70141693 energy(sigma->0) = 279.68696726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5169
total energy-change (2. order) :-0.1556146E+02 (-0.1846605E+02)
number of electron 818.9999809 magnetization
augmentation part 45.9368944 magnetization
Broyden mixing:
rms(total) = 0.10681E+02 rms(broyden)= 0.10677E+02
rms(prec ) = 0.11100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
3.1623 1.7811 1.0027 1.0027 0.9657 0.8351 0.5701 0.2832 0.2832 0.3375
0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257957.81345531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.35665132
PAW double counting = 129361.67560188 -128780.71071241
entropy T*S EENTRO = -0.04161102
eigenvalues EBANDS = -11504.52021654
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.11827797 eV
energy without entropy = 264.15988898 energy(sigma->0) = 264.13214831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5019
total energy-change (2. order) : 0.1602028E+02 (-0.1166068E+02)
number of electron 818.9999828 magnetization
augmentation part 48.4759445 magnetization
Broyden mixing:
rms(total) = 0.12643E+02 rms(broyden)= 0.12642E+02
rms(prec ) = 0.12799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
3.7285 1.9326 0.9994 0.9994 1.0920 0.6262 0.6262 0.4481 0.4481 0.2801
0.3385 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -258011.84366832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.88493398
PAW double counting = 124967.46347134 -124437.87063781
entropy T*S EENTRO = -0.01470200
eigenvalues EBANDS = -11381.65285669
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.13856053 eV
energy without entropy = 280.15326253 energy(sigma->0) = 280.14346120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 7395
total energy-change (2. order) :-0.1597966E+04 (-0.1385773E+04)
number of electron 818.9999742 magnetization
augmentation part 23.4440984 magnetization
Broyden mixing:
rms(total) = 0.82246E+03 rms(broyden)= 0.82246E+03
rms(prec ) = 0.82247E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
3.5400 2.1450 1.0453 1.0453 0.6777 0.6777 0.6024 0.6024 0.3896 0.3896
0.2900 0.2900 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -258062.90564899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.52785357
PAW double counting = 121715.82429984 -121264.12759513
entropy T*S EENTRO = -0.00391099
eigenvalues EBANDS = -12847.31444749
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1317.82742915 eV
energy without entropy = -1317.82351816 energy(sigma->0) = -1317.82612549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5655
total energy-change (2. order) : 0.1711561E+04 (-0.1181103E+04)
number of electron 818.9999791 magnetization
augmentation part 50.0227984 magnetization
Broyden mixing:
rms(total) = 0.17126E+02 rms(broyden)= 0.17111E+02
rms(prec ) = 0.17241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
3.9677 2.2476 1.0493 1.0493 0.9134 0.6568 0.6568 0.3731 0.3731 0.4156
0.3857 0.2671 0.2671 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -258128.96814065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3596.50151356
PAW double counting = 138232.82723920 -137781.90812848
entropy T*S EENTRO = -0.01759324
eigenvalues EBANDS = -11067.87314466
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.73376578 eV
energy without entropy = 393.75135902 energy(sigma->0) = 393.73963019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4503
total energy-change (2. order) :-0.9440627E+07 (-0.9447332E+07)
number of electron 819.0016673 magnetization
augmentation part 8.5940741 magnetization
Broyden mixing:
rms(total) = 0.18587E+03 rms(broyden)= 0.18586E+03
rms(prec ) = 0.18591E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8427
3.9737 2.2545 1.0496 1.0496 0.9137 0.6571 0.6571 0.3687 0.3687 0.4308
0.3688 0.2655 0.2655 0.0104 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257446.58139522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3586.42761512
PAW double counting = 127773.83429912 -127343.57349544
entropy T*S EENTRO = 0.02036560
eigenvalues EBANDS = -9452346.51584980
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9440233.21644058 eV
energy without entropy = -9440233.23680619 energy(sigma->0) = -9440233.22322912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 6021
total energy-change (2. order) : 0.9436282E+07 (-0.5960215E+04)
number of electron 819.0000547 magnetization
augmentation part 10.1226372 magnetization
Broyden mixing:
rms(total) = 0.26834E+03 rms(broyden)= 0.26833E+03
rms(prec ) = 0.26846E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
4.0354 2.2253 1.0483 1.0483 0.9078 0.6496 0.6496 0.3807 0.3807 0.4239
0.3825 0.2665 0.2665 0.0101 0.0054 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257448.22198474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3591.05598617
PAW double counting = 138088.75851428 -137677.58045097
entropy T*S EENTRO = 0.00028934
eigenvalues EBANDS = -16048.44879865
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3951.26442453 eV
energy without entropy = -3951.26471388 energy(sigma->0) = -3951.26452098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4677
total energy-change (2. order) : 0.4979250E+04 (-0.2451457E+05)
number of electron 819.0000646 magnetization
augmentation part 51.6546591 magnetization
Broyden mixing:
rms(total) = 0.29066E+02 rms(broyden)= 0.28867E+02
rms(prec ) = 0.29024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7390
3.8404 2.2420 1.0370 1.0370 0.8884 0.6507 0.6507 0.4534 0.3753 0.3753
0.3590 0.2646 0.2646 0.1073 0.0101 0.0045 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257466.38596537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.28789306
PAW double counting = 133958.41335636 -133160.31588162
entropy T*S EENTRO = -0.01545164
eigenvalues EBANDS = -11448.17039617
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.98557465 eV
energy without entropy = 1028.00102630 energy(sigma->0) = 1027.99072520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 7707
total energy-change (2. order) :-0.3979371E+09 (-0.1441222E+09)
number of electron 823.1978053 magnetization
augmentation part -294.6824787 magnetization
Broyden mixing:
rms(total) = 0.44915E+03 rms(broyden)= 0.44913E+03
rms(prec ) = 0.44960E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
3.7436 2.0125 1.0457 1.0457 0.9371 0.6751 0.6751 0.4631 0.3440 0.3440
0.3242 0.2761 0.2144 0.0768 0.0864 0.0101 0.0021 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257370.63657574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3587.17500059
PAW double counting = 127178.95242865 -126805.13757181
entropy T*S EENTRO = 0.00398577
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 5214
total energy-change (2. order) : 0.3979066E+09 (-0.1628235E+05)
number of electron 829.5929031 magnetization
augmentation part 54.6781352 magnetization
Broyden mixing:
rms(total) = 0.92333E+02 rms(broyden)= 0.92229E+02
rms(prec ) = 0.92609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
3.7472 2.0454 1.0459 1.0459 0.9359 0.6765 0.6765 0.4652 0.3412 0.3412
0.3248 0.2755 0.2218 0.0591 0.0497 0.0021 0.0047 0.0124 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257386.03464787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3624.87700496
PAW double counting = 123033.94845882 -122579.75711814
entropy T*S EENTRO = 0.00640130
eigenvalues EBANDS = -41753.41258138
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29517.20046226 eV
energy without entropy = -29517.20686356 energy(sigma->0) = -29517.20259603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5361
total energy-change (2. order) : 0.3059318E+05 (-0.3491778E+04)
number of electron 822.1878012 magnetization
augmentation part 57.5938811 magnetization
Broyden mixing:
rms(total) = 0.56519E+02 rms(broyden)= 0.56476E+02
rms(prec ) = 0.56614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
4.1718 2.0975 1.0263 1.0263 0.9748 0.6717 0.6717 0.4976 0.2952 0.2952
0.3331 0.3331 0.2937 0.2937 0.1717 0.0639 0.0101 0.0107 0.0021 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257530.56789933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3616.46730598
PAW double counting = 125753.68074480 -125351.89638051
entropy T*S EENTRO = 0.00169124
eigenvalues EBANDS = -10954.87494159
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1075.98254061 eV
energy without entropy = 1075.98084938 energy(sigma->0) = 1075.98197687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5583
total energy-change (2. order) :-0.2487524E+03 (-0.6553030E+03)
number of electron 820.1791650 magnetization
augmentation part 63.4516416 magnetization
Broyden mixing:
rms(total) = 0.87715E+02 rms(broyden)= 0.87712E+02
rms(prec ) = 0.87846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
3.9296 2.0851 1.0301 1.0301 0.9999 0.6694 0.6694 0.4990 0.2995 0.2995
0.3323 0.3323 0.2932 0.2932 0.2072 0.1620 0.0666 0.0101 0.0106 0.0048
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -256901.16206645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.76739893
PAW double counting = 210335.08067050 -209474.64419156
entropy T*S EENTRO = 0.00506753
eigenvalues EBANDS = -12280.98876068
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 827.23013831 eV
energy without entropy = 827.22507078 energy(sigma->0) = 827.22844913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5907
total energy-change (2. order) : 0.7737869E+04 (-0.4949917E+03)
number of electron 819.2941668 magnetization
augmentation part 60.5825667 magnetization
Broyden mixing:
rms(total) = 0.83252E+02 rms(broyden)= 0.83249E+02
rms(prec ) = 0.83535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
2.8760 2.1317 1.0120 1.0120 0.8762 0.9767 0.6781 0.6781 0.4211 0.4211
0.4978 0.3453 0.3453 0.3141 0.2796 0.2796 0.1507 0.0679 0.0101 0.0106
0.0021 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257829.39025177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3656.06142764
PAW double counting = 372893.40166294 -364193.41095158
entropy T*S EENTRO = -0.02576591
eigenvalues EBANDS = -11504.70915332
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8565.09898804 eV
energy without entropy = 8565.12475395 energy(sigma->0) = 8565.10757667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 5355
total energy-change (2. order) :-0.2439300E+06 (-0.2056125E+06)
number of electron 827.5418239 magnetization
augmentation part 46.2807094 magnetization
Broyden mixing:
rms(total) = 0.44251E+03 rms(broyden)= 0.44249E+03
rms(prec ) = 0.44276E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
2.8415 2.1336 0.8868 1.0094 1.0094 0.9781 0.6744 0.6744 0.4254 0.4254
0.4946 0.3469 0.3469 0.3185 0.2816 0.2816 0.1498 0.0679 0.0101 0.0106
0.0016 0.0021 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257888.55132658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3658.12675175
PAW double counting = 386625.02169661 -384517.51803306
entropy T*S EENTRO = 0.01312095
eigenvalues EBANDS = -248785.16534247
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235364.90111277 eV
energy without entropy = -235364.91423372 energy(sigma->0) = -235364.90548642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5883
total energy-change (2. order) :-0.3575445E+11 (-0.1270700E+11)
number of electron 816.1549469 magnetization
augmentation part -323.0661523 magnetization
Broyden mixing:
rms(total) = 0.29966E+04 rms(broyden)= 0.29966E+04
rms(prec ) = 0.29974E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
2.9634 2.1361 1.0072 1.0072 0.8119 0.9721 0.6793 0.6793 0.4340 0.4340
0.4870 0.3500 0.3500 0.3261 0.2825 0.2825 0.1493 0.0679 0.0101 0.0106
0.0026 0.0026 0.0021 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -257957.33162822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3686.77075513
PAW double counting = 436113.52015216 -433979.80971188
entropy T*S EENTRO = 0.01645471
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 5526
total energy-change (2. order) : 0.3512644E+11 (-0.6146557E+09)
number of electron 806.8114511 magnetization
augmentation part -60.8812816 magnetization
Broyden mixing:
rms(total) = 0.31590E+03 rms(broyden)= 0.31548E+03
rms(prec ) = 0.31638E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5293
2.4972 2.0926 1.0424 1.0137 1.0137 0.9592 0.6801 0.6801 0.4417 0.4417
0.4859 0.3456 0.3456 0.3332 0.2855 0.2855 0.1476 0.0679 0.0174 0.0174
0.0106 0.0103 0.0101 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -258160.42268471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3847.13652730
PAW double counting = 1698019.22033309 -1690388.75169255
entropy T*S EENTRO = 0.00964827
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 5871
total energy-change (2. order) : 0.6278967E+09 (-0.1284115E+05)
number of electron 767.4350383 magnetization
augmentation part -56.2092406 magnetization
Broyden mixing:
rms(total) = 0.19651E+03 rms(broyden)= 0.19635E+03
rms(prec ) = 0.19740E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5107
2.1580 1.8350 1.5106 1.0191 1.0191 0.9479 0.6697 0.6697 0.4472 0.4472
0.4763 0.3500 0.3500 0.3453 0.2886 0.2886 0.1486 0.0946 0.0946 0.0680
0.0106 0.0114 0.0114 0.0101 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -256915.58981251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3789.77642919
PAW double counting = 1440404.50097699 -1431904.08679604
entropy T*S EENTRO = 0.00300453
eigenvalues EBANDS = -364138.01260033
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343220.23677814 eV
energy without entropy = -343220.23978267 energy(sigma->0) = -343220.23777965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.3514766E+08 (-0.1038009E+07)
number of electron 736.5646935 magnetization
augmentation part -48.9267509 magnetization
Broyden mixing:
rms(total) = 0.39024E+03 rms(broyden)= 0.39018E+03
rms(prec ) = 0.39148E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
2.1581 1.8577 1.4903 1.0196 1.0196 0.9476 0.6702 0.6702 0.4468 0.4468
0.4762 0.3499 0.3499 0.3453 0.2885 0.2885 0.1486 0.0949 0.0949 0.0680
0.0114 0.0114 0.0106 0.0101 0.0049 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -261286.19210197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3889.10990528
PAW double counting = 3260674.13717120 -3240134.33437756
entropy T*S EENTRO = -0.00159037
eigenvalues EBANDS = -35519568.41848350
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35490882.52745689 eV
energy without entropy =-35490882.52586652 energy(sigma->0) =-35490882.52692676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.1504577E+08 (-0.6597023E+07)
number of electron 706.1584973 magnetization
augmentation part -42.7199416 magnetization
Broyden mixing:
rms(total) = 0.36945E+03 rms(broyden)= 0.36944E+03
rms(prec ) = 0.37094E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
2.1704 1.6861 1.6861 1.0143 1.0143 0.9321 0.6614 0.6614 0.4514 0.4514
0.4760 0.3495 0.3495 0.3443 0.2917 0.2917 0.1472 0.1183 0.1183 0.1013
0.0681 0.0157 0.0115 0.0115 0.0101 0.0106 0.0021 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -261241.30314583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3839.49456511
PAW double counting = 3276211.00448448 -3255877.46525173
entropy T*S EENTRO = -0.00558992
eigenvalues EBANDS = -50565127.39664096
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50536652.49955881 eV
energy without entropy =-50536652.49396888 energy(sigma->0) =-50536652.49769550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.1412582E+09 (-0.1683313E+07)
number of electron 684.5601046 magnetization
augmentation part -47.5426771 magnetization
Broyden mixing:
rms(total) = 0.39736E+03 rms(broyden)= 0.39732E+03
rms(prec ) = 0.39919E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4662
2.1736 1.6746 1.6746 1.0115 1.0115 0.9320 0.6590 0.6590 0.4545 0.4545
0.4737 0.3483 0.3483 0.3494 0.2918 0.2918 0.1258 0.1258 0.1453 0.1266
0.0518 0.0681 0.0115 0.0115 0.0101 0.0174 0.0106 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -260648.07119729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3767.11815386
PAW double counting = 3040071.38884978 -3020333.77569782
entropy T*S EENTRO = 0.01251767
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.5257280E+08 (-0.2093859E+07)
number of electron 669.8600296 magnetization
augmentation part -59.2838490 magnetization
Broyden mixing:
rms(total) = 0.38782E+03 rms(broyden)= 0.38780E+03
rms(prec ) = 0.39026E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4512
2.1646 1.6763 1.6763 1.0096 1.0096 0.9368 0.6591 0.6591 0.4545 0.4545
0.4769 0.3481 0.3481 0.3422 0.2923 0.2923 0.1296 0.1296 0.1461 0.1246
0.0530 0.0681 0.0173 0.0106 0.0178 0.0115 0.0115 0.0048 0.0021 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -260541.66137648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3750.93907151
PAW double counting = 2987973.45077986 -2968512.25588011
entropy T*S EENTRO = 0.02403179
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4614
total energy-change (2. order) :-0.3271436E+08 (-0.1485246E+08)
number of electron 653.1022632 magnetization
augmentation part -68.7407556 magnetization
Broyden mixing:
rms(total) = 0.45418E+03 rms(broyden)= 0.45417E+03
rms(prec ) = 0.45657E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
2.1651 2.0428 1.3458 1.0091 1.0091 0.9146 0.6599 0.6599 0.4593 0.4593
0.4681 0.3514 0.3514 0.3681 0.2901 0.2901 0.1293 0.1293 0.1453 0.1240
0.0836 0.0836 0.0539 0.0680 0.0115 0.0115 0.0101 0.0172 0.0106 0.0048
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -260813.45118256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3748.37649053
PAW double counting = 2953361.78673085 -2934055.52671931
entropy T*S EENTRO = -0.01513186
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) : 0.1319542E+08 (-0.7467986E+06)
number of electron 626.0297204 magnetization
augmentation part -76.7818320 magnetization
Broyden mixing:
rms(total) = 0.50633E+03 rms(broyden)= 0.50632E+03
rms(prec ) = 0.50908E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4294
2.1631 1.9973 1.3826 1.0081 1.0081 0.9200 0.6565 0.6565 0.4597 0.4597
0.4677 0.3511 0.3511 0.3666 0.2904 0.2904 0.1374 0.1374 0.1402 0.1378
0.0796 0.0796 0.0500 0.0680 0.0172 0.0106 0.0115 0.0115 0.0124 0.0101
0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -260790.77816517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3723.16790624
PAW double counting = 2959409.91368431 -2940276.34028522
entropy T*S EENTRO = -0.01598969
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4791
total energy-change (2. order) :-0.4826529E+08 (-0.1338306E+08)
number of electron 619.5764354 magnetization
augmentation part -96.5181833 magnetization
Broyden mixing:
rms(total) = 0.55806E+03 rms(broyden)= 0.55804E+03
rms(prec ) = 0.56114E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
2.1568 2.0858 1.3116 1.0090 1.0090 0.9284 0.6597 0.6597 0.4562 0.4562
0.4687 0.3506 0.3506 0.3572 0.2904 0.2904 0.1398 0.1398 0.1436 0.1436
0.0869 0.0869 0.0589 0.0680 0.0381 0.0302 0.0115 0.0115 0.0101 0.0173
0.0106 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -261369.99551080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3713.08067486
PAW double counting = 3142760.20155912 -3122664.54162453
entropy T*S EENTRO = 0.00461169
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4548
total energy-change (2. order) : 0.2935606E+08 (-0.2621039E+07)
number of electron 588.4263168 magnetization
augmentation part -93.0896673 magnetization
Broyden mixing:
rms(total) = 0.60313E+03 rms(broyden)= 0.60311E+03
rms(prec ) = 0.60664E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4094
2.1640 1.9507 1.4120 1.0094 1.0094 0.9250 0.6599 0.6599 0.4577 0.4577
0.4691 0.3502 0.3502 0.3541 0.2910 0.2910 0.1524 0.1524 0.1451 0.1451
0.0753 0.0864 0.0864 0.0680 0.0381 0.0455 0.0455 0.0173 0.0115 0.0115
0.0101 0.0106 0.0021 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -261266.75821521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3719.15477821
PAW double counting = 3135787.77957614 -3115832.42559114
entropy T*S EENTRO = 0.00334401
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4695
total energy-change (2. order) :-0.1970412E+09 (-0.2029375E+08)
number of electron 565.9785540 magnetization
augmentation part -102.0534628 magnetization
Broyden mixing:
rms(total) = 0.64698E+03 rms(broyden)= 0.64697E+03
rms(prec ) = 0.65059E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4013
2.1653 1.7600 1.5830 1.0125 1.0125 0.9247 0.6600 0.6600 0.4573 0.4573
0.4808 0.3540 0.3540 0.3392 0.2907 0.2907 0.1547 0.1547 0.1351 0.1351
0.1025 0.1025 0.0819 0.0819 0.0681 0.0587 0.0587 0.0403 0.0173 0.0106
0.0048 0.0021 0.0115 0.0115 0.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -261864.61366871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3716.42510674
PAW double counting = 3385084.11802635 -3363767.65390249
entropy T*S EENTRO = 0.00587141
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 5025
total energy-change (2. order) :-0.2345876E+09 (-0.1032309E+08)
number of electron 557.1943013 magnetization
augmentation part -97.6397552 magnetization
Broyden mixing:
rms(total) = 0.67400E+03 rms(broyden)= 0.67396E+03
rms(prec ) = 0.67841E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
2.1660 1.8008 1.5466 1.0121 1.0121 0.9241 0.6595 0.6595 0.4573 0.4573
0.4803 0.3539 0.3539 0.3401 0.2908 0.2908 0.1551 0.1551 0.1356 0.1356
0.1026 0.1026 0.0915 0.0915 0.0681 0.0572 0.0572 0.0400 0.0236 0.0115
0.0115 0.0101 0.0106 0.0173 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -261930.96307455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3693.64597612
PAW double counting = 3492427.33092783 -3470796.82824129
entropy T*S EENTRO = 0.00525177
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) : 0.5946690E+09 (-0.1254045E+08)
number of electron 651.2525894 magnetization
augmentation part -109.3978865 magnetization
Broyden mixing:
rms(total) = 0.80202E+03 rms(broyden)= 0.80196E+03
rms(prec ) = 0.80657E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3820
2.1667 1.7919 1.5554 1.0122 1.0122 0.9244 0.6592 0.6592 0.4571 0.4571
0.4805 0.3539 0.3539 0.3394 0.2909 0.2909 0.1551 0.1551 0.1346 0.1346
0.1040 0.1040 0.0868 0.0868 0.0680 0.0590 0.0590 0.0409 0.0422 0.0325
0.0173 0.0115 0.0115 0.0101 0.0106 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -262542.57722434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3730.31148067
PAW double counting = 3302959.25853892 -3282082.41680438
entropy T*S EENTRO = -0.00232006
eigenvalues EBANDS = -14637610.37120552
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14610002.62551468 eV
energy without entropy =-14610002.62319462 energy(sigma->0) =-14610002.62474133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 5151
total energy-change (2. order) :-0.9596257E+08 (-0.7097779E+07)
number of electron 566.8118687 magnetization
augmentation part -119.3693199 magnetization
Broyden mixing:
rms(total) = 0.84037E+03 rms(broyden)= 0.84027E+03
rms(prec ) = 0.84549E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
2.1682 1.7959 1.5534 1.0119 1.0119 0.9225 0.6588 0.6588 0.4568 0.4568
0.4810 0.3548 0.3548 0.3394 0.2909 0.2909 0.1551 0.1551 0.1326 0.1326
0.1003 0.1003 0.0861 0.1038 0.1038 0.0690 0.0690 0.0681 0.0617 0.0617
0.0397 0.0173 0.0106 0.0115 0.0115 0.0101 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -260640.39008616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3808.64456464
PAW double counting = 2850222.45346640 -2832555.42629010
entropy T*S EENTRO = 0.00289895
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4851
total energy-change (2. order) :-0.7975052E+08 (-0.1207186E+08)
number of electron 532.3267743 magnetization
augmentation part -122.6870001 magnetization
Broyden mixing:
rms(total) = 0.71258E+03 rms(broyden)= 0.71257E+03
rms(prec ) = 0.71862E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3831
2.2056 1.6851 1.6851 1.0247 1.0247 0.9045 0.6898 0.6898 0.4874 0.4540
0.4540 0.3467 0.3467 0.3182 0.2758 0.2758 0.2516 0.1876 0.1876 0.1508
0.1566 0.1406 0.1406 0.1202 0.1202 0.0997 0.0997 0.0863 0.0784 0.0784
0.0681 0.0397 0.0115 0.0115 0.0101 0.0173 0.0106 0.0048 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 193345.67434389
-Hartree energ DENC = -259029.41633505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3693.87189284
PAW double counting = 2394704.86923731 -2380253.94955209
entropy T*S EENTRO = 0.00341551
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 3939 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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