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 2024.05.22 22:57:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 95
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
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.176 0.114 0.369- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.593 0.423 0.162- 71 2.00 97 2.02 46 2.02 34 2.06 43 2.12 23 3.18 6 3.30 7 3.37
3 0.393 0.123 0.373- 53 2.08 35 2.10 70 2.17 47 2.17 41 2.18 42 2.22 80 2.27 28 3.35
6 3.40 22 3.40 5 3.43 20 3.46
4 0.371 0.414 0.150- 54 2.07 36 2.10 42 2.16 69 2.17 48 2.18 41 2.25 79 2.27 27 3.32
5 3.37 21 3.42 19 3.46 6 3.48
5 0.281 0.165 0.156- 37 2.06 49 2.11 45 2.11 41 2.13 36 2.16 80 2.22 44 2.24 1 3.27
4 3.37 20 3.39 16 3.40 8 3.41 3 3.43
6 0.485 0.371 0.371- 38 2.09 46 2.10 50 2.14 35 2.15 42 2.18 43 2.19 79 2.24 2 3.30
15 3.36 3 3.40 19 3.43 7 3.45 4 3.48
7 0.510 0.164 0.150- 43 2.06 39 2.10 51 2.10 78 2.18 34 2.21 47 2.28 42 2.36 18 3.15
14 3.37 2 3.37 6 3.45
8 0.254 0.372 0.372- 44 2.09 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.31 17 3.15
1 3.29 13 3.40 5 3.41
9 0.176 0.114 0.869- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.600 0.427 0.648- 87 1.94 50 2.03 62 2.06 59 2.20 98 2.26 31 3.25
11 0.393 0.124 0.873- 37 2.08 51 2.09 63 2.17 86 2.17 57 2.18 58 2.24 96 2.28 20 3.35
30 3.40 14 3.42 13 3.43 28 3.46
12 0.371 0.413 0.651- 38 2.06 52 2.10 85 2.17 64 2.17 58 2.18 57 2.24 95 2.30 19 3.33
13 3.37 29 3.42 27 3.45
13 0.281 0.165 0.656- 53 2.06 33 2.11 61 2.11 57 2.13 52 2.16 96 2.22 60 2.24 9 3.27
12 3.37 28 3.39 8 3.40 16 3.41 11 3.43
14 0.487 0.372 0.869- 34 2.08 54 2.11 62 2.13 51 2.17 58 2.17 95 2.24 59 2.24 7 3.37
15 3.41 11 3.42 27 3.45
15 0.510 0.165 0.651- 59 2.07 55 2.09 35 2.10 94 2.17 50 2.25 63 2.28 58 2.34 26 3.14
6 3.36 14 3.41
16 0.254 0.372 0.872- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.25 49 2.26 57 2.31 25 3.14
9 3.29 5 3.40 13 3.41
17 0.176 0.613 0.370- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.15 21 3.27 24 3.29
18 0.586 0.918 0.157- 39 1.93 66 1.94 78 1.98 75 2.07 7 3.15 22 3.26 23 3.28
19 0.392 0.621 0.374- 85 2.07 67 2.08 38 2.17 79 2.18 73 2.20 74 2.22 48 2.25 12 3.33
22 3.36 21 3.42 6 3.43 4 3.46
20 0.370 0.915 0.151- 86 2.07 68 2.10 80 2.17 74 2.17 37 2.18 47 2.26 73 2.26 11 3.35
21 3.37 5 3.39 22 3.42 3 3.46
21 0.281 0.665 0.156- 69 2.07 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.25 17 3.27
20 3.37 24 3.41 32 3.41 4 3.42 19 3.42
22 0.481 0.870 0.369- 70 2.07 82 2.11 78 2.12 74 2.13 67 2.16 75 2.22 47 2.23 18 3.26
19 3.36 3 3.40 20 3.42 23 3.43 31 3.44
23 0.508 0.660 0.153- 71 2.04 75 2.10 83 2.12 46 2.18 79 2.21 66 2.25 74 2.37 2 3.18
18 3.28 30 3.43 22 3.43
24 0.254 0.872 0.372- 76 2.09 84 2.10 72 2.12 45 2.15 80 2.25 65 2.26 73 2.30 1 3.14
17 3.29 21 3.41 29 3.41
25 0.176 0.614 0.869- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.586 0.919 0.656- 55 1.93 82 1.94 94 1.98 91 2.09 15 3.14 30 3.27 31 3.30
27 0.392 0.621 0.874- 69 2.07 83 2.07 54 2.17 95 2.18 89 2.20 90 2.23 64 2.25 4 3.32
30 3.36 29 3.43 12 3.45 14 3.45
28 0.370 0.915 0.651- 70 2.07 84 2.10 96 2.17 90 2.17 53 2.18 89 2.26 63 2.26 3 3.35
29 3.37 13 3.39 30 3.42 11 3.46
29 0.281 0.665 0.656- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.37 32 3.40 24 3.41 12 3.42 27 3.43
30 0.481 0.870 0.869- 86 2.07 66 2.11 94 2.12 90 2.13 83 2.15 91 2.23 63 2.23 26 3.27
27 3.36 11 3.40 28 3.42 23 3.43 31 3.46
31 0.509 0.657 0.653- 87 2.08 91 2.10 67 2.12 62 2.18 95 2.18 82 2.26 90 2.40 10 3.25
26 3.30 22 3.44 30 3.46
32 0.254 0.872 0.872- 92 2.09 68 2.10 88 2.12 61 2.15 96 2.25 81 2.26 89 2.30 9 3.14
25 3.29 29 3.40 21 3.41
33 0.228 0.181 0.487- 1 1.93 13 2.11 8 2.26
34 0.540 0.346 0.034- 2 2.06 14 2.08 7 2.21
35 0.462 0.186 0.477- 15 2.10 3 2.10 6 2.15
36 0.301 0.353 0.048- 16 2.10 4 2.10 5 2.16
37 0.346 0.103 0.047- 5 2.06 11 2.08 20 2.18
38 0.418 0.435 0.478- 12 2.06 6 2.09 19 2.17
39 0.581 0.091 0.062- 18 1.93 7 2.10
40 0.179 0.436 0.457- 17 1.95 8 2.12
41 0.327 0.259 0.291- 5 2.13 3 2.18 4 2.25 8 2.31
42 0.435 0.277 0.234- 4 2.16 6 2.18 3 2.22 7 2.36
43 0.550 0.267 0.278- 7 2.06 2 2.12 6 2.19
44 0.211 0.269 0.245- 1 2.07 8 2.09 5 2.24
45 0.219 0.031 0.239- 1 1.98 5 2.11 24 2.15
46 0.547 0.506 0.292- 2 2.02 6 2.10 23 2.18
47 0.439 0.028 0.234- 3 2.17 22 2.23 20 2.26 7 2.28
48 0.324 0.508 0.291- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.228 0.181 0.987- 9 1.93 5 2.11 16 2.26
50 0.542 0.351 0.536- 10 2.03 6 2.14 15 2.25
51 0.462 0.185 0.974- 11 2.09 7 2.10 14 2.17
52 0.302 0.353 0.548- 12 2.10 8 2.10 13 2.16
53 0.346 0.103 0.547- 13 2.06 3 2.08 28 2.18
54 0.419 0.435 0.977- 4 2.07 14 2.11 27 2.17
55 0.580 0.092 0.561- 26 1.93 15 2.09
56 0.179 0.436 0.957- 25 1.95 16 2.12
57 0.327 0.259 0.791- 13 2.13 11 2.18 12 2.24 16 2.31
58 0.437 0.278 0.734- 14 2.17 12 2.18 11 2.24 15 2.34
59 0.555 0.269 0.772- 15 2.07 10 2.20 14 2.24
60 0.211 0.269 0.745- 9 2.07 16 2.09 13 2.24
61 0.219 0.031 0.739- 9 1.98 13 2.11 32 2.15
62 0.551 0.501 0.784- 10 2.06 14 2.13 31 2.18
63 0.439 0.028 0.734- 11 2.17 30 2.23 28 2.26 15 2.28
64 0.324 0.508 0.791- 12 2.17 29 2.23 16 2.25 27 2.25
65 0.228 0.681 0.488- 17 1.93 29 2.11 24 2.26
66 0.533 0.852 0.040- 18 1.94 30 2.11 23 2.25
67 0.460 0.684 0.478- 19 2.08 31 2.12 22 2.16
68 0.301 0.852 0.048- 20 2.10 32 2.10 21 2.16
69 0.346 0.601 0.048- 21 2.07 27 2.07 4 2.17
70 0.417 0.936 0.477- 22 2.07 28 2.07 3 2.17
71 0.579 0.600 0.065- 2 2.00 23 2.04
72 0.179 0.937 0.457- 1 1.95 24 2.12
73 0.326 0.759 0.292- 21 2.12 19 2.20 20 2.26 24 2.30
74 0.434 0.777 0.235- 22 2.13 20 2.17 19 2.22 23 2.37
75 0.550 0.765 0.282- 18 2.07 23 2.10 22 2.22
76 0.210 0.768 0.245- 17 2.07 24 2.09 21 2.25
77 0.219 0.531 0.239- 17 1.98 21 2.11 8 2.15
78 0.544 0.004 0.286- 18 1.98 22 2.12 7 2.18
79 0.440 0.527 0.235- 19 2.18 23 2.21 6 2.24 4 2.27
80 0.323 0.008 0.290- 20 2.17 5 2.22 24 2.25 3 2.27
81 0.228 0.681 0.988- 25 1.93 21 2.11 32 2.26
82 0.533 0.850 0.539- 26 1.94 22 2.11 31 2.26
83 0.460 0.684 0.977- 27 2.07 23 2.12 30 2.15
84 0.301 0.852 0.548- 28 2.10 24 2.10 29 2.16
85 0.346 0.601 0.548- 29 2.06 19 2.07 12 2.17
86 0.417 0.936 0.977- 30 2.07 20 2.07 11 2.17
87 0.581 0.597 0.560- 10 1.94 31 2.08
88 0.179 0.937 0.957- 9 1.95 32 2.12
89 0.326 0.759 0.792- 29 2.12 27 2.20 28 2.26 32 2.30
90 0.434 0.777 0.735- 30 2.13 28 2.17 27 2.23 31 2.40
91 0.550 0.765 0.781- 26 2.09 31 2.10 30 2.23
92 0.210 0.768 0.745- 25 2.07 32 2.09 29 2.25
93 0.219 0.531 0.739- 25 1.98 29 2.11 16 2.15
94 0.544 0.004 0.786- 26 1.98 30 2.12 15 2.17
95 0.442 0.528 0.736- 31 2.18 27 2.18 14 2.24 12 2.30
96 0.323 0.008 0.790- 28 2.17 13 2.22 32 2.25 11 2.28
97 0.677 0.394 0.196- 122 0.97 2 2.02
98 0.696 0.414 0.631- 99 1.61 10 2.26
99 0.763 0.428 0.654- 98 1.61 101 1.90 103 1.93 102 2.01
100 0.806 0.350 0.240- 121 1.01 105 1.47 104 1.47
101 0.785 0.342 0.824- 108 1.10 106 1.10 107 1.11 99 1.90
102 0.832 0.359 0.571- 110 1.10 109 1.11 111 1.12 99 2.01
103 0.783 0.607 0.620- 112 1.11 114 1.11 113 1.12 99 1.93
104 0.843 0.464 0.211- 116 1.11 117 1.11 115 1.11 100 1.47
105 0.831 0.225 0.291- 119 1.11 118 1.11 120 1.11 100 1.47
106 0.764 0.248 0.832- 101 1.10
107 0.831 0.324 0.832- 101 1.11
108 0.772 0.385 0.911- 101 1.10
109 0.837 0.254 0.591- 102 1.11
110 0.843 0.391 0.467- 102 1.10
111 0.866 0.396 0.629- 102 1.12
112 0.774 0.653 0.708- 103 1.11
113 0.829 0.624 0.594- 103 1.12
114 0.757 0.657 0.537- 103 1.11
115 0.884 0.442 0.169- 104 1.11
116 0.821 0.539 0.142- 104 1.11
117 0.849 0.500 0.307- 104 1.11
118 0.834 0.218 0.400- 105 1.11
119 0.803 0.147 0.269- 105 1.11
120 0.874 0.214 0.250- 105 1.11
121 0.774 0.349 0.175- 100 1.01
122 0.699 0.387 0.276- 97 0.97
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)
0.176145280 0.114029510 0.368984210
0.592610500 0.422712400 0.162445640
0.392643020 0.123271730 0.373037900
0.371311500 0.413514980 0.149892480
0.280641130 0.165394420 0.155678060
0.484781920 0.371122970 0.371219570
0.509872220 0.164359370 0.149710800
0.254461550 0.371835190 0.371736380
0.176129390 0.113991100 0.868723100
0.600365180 0.426666930 0.648188910
0.392843830 0.123683000 0.873215140
0.371277990 0.413491580 0.650737910
0.280722990 0.165371160 0.655645810
0.486936710 0.371718180 0.869285100
0.510053690 0.165242120 0.650601190
0.254327120 0.371863590 0.871763080
0.176062030 0.613399540 0.369606280
0.585837040 0.918095330 0.156870910
0.392068520 0.621099160 0.374228770
0.370197760 0.914763530 0.150739540
0.280588730 0.665227670 0.156215540
0.481441540 0.869891580 0.369259190
0.508405280 0.660023820 0.153438370
0.253965250 0.871829270 0.371767780
0.176089970 0.613577130 0.869386690
0.585730230 0.919055650 0.655991000
0.392293080 0.620971820 0.874305690
0.370275570 0.914674770 0.650819600
0.280676560 0.665341440 0.656150450
0.481352400 0.869953390 0.868947180
0.509456420 0.657064070 0.653126540
0.254031940 0.871870670 0.871676050
0.228113380 0.180713800 0.487379810
0.540340070 0.346349630 0.033649620
0.461710950 0.185840880 0.476578320
0.301401440 0.352543620 0.047858550
0.345847050 0.102845480 0.047343210
0.418026650 0.434845320 0.478408990
0.580567340 0.091001960 0.061587780
0.179489800 0.435869300 0.457376620
0.327033460 0.259388490 0.290920740
0.435383200 0.277494950 0.234419910
0.549959660 0.267063340 0.277942590
0.210944020 0.268549940 0.244857200
0.218869550 0.031192670 0.238875880
0.546559360 0.505567570 0.292164630
0.438898090 0.028173630 0.233676260
0.323854020 0.507527330 0.290521280
0.228073420 0.180657310 0.987245020
0.542155530 0.350736500 0.535564690
0.462140070 0.185333870 0.974168740
0.301600890 0.352506300 0.548273650
0.345688990 0.102548080 0.547141110
0.418621740 0.434647950 0.977160140
0.579920320 0.091517020 0.560893380
0.179457390 0.435901790 0.957188190
0.327406730 0.259483100 0.790830750
0.436602200 0.278191010 0.734181440
0.554544180 0.269226920 0.771872060
0.211036650 0.268518560 0.744779260
0.218905860 0.031165530 0.738756440
0.550988470 0.501326530 0.783500430
0.438969170 0.028412460 0.733838080
0.324080880 0.507568260 0.790518570
0.227779780 0.680594960 0.488016850
0.532885930 0.851865730 0.039642790
0.459810820 0.684031270 0.477968800
0.300859780 0.852463160 0.048353330
0.345703180 0.601051900 0.047963480
0.416755530 0.936423820 0.477069840
0.578883700 0.599920170 0.064971220
0.179145390 0.936641790 0.457191220
0.326222430 0.759177380 0.291921970
0.433732920 0.776720330 0.235263520
0.549845360 0.765333190 0.281898440
0.210436860 0.768058420 0.245272280
0.219132970 0.530989750 0.239459060
0.544072950 0.003603470 0.286394470
0.440032530 0.527076280 0.235203350
0.323370900 0.008350490 0.290455270
0.227748920 0.680583130 0.987999570
0.533346600 0.850273250 0.539442860
0.459776480 0.684471450 0.977177640
0.300914410 0.852406650 0.548283970
0.345725280 0.600782400 0.548385440
0.416635790 0.936250050 0.977007090
0.580975370 0.597027920 0.560239280
0.179138310 0.936657960 0.957010370
0.326300310 0.759270460 0.791901250
0.433982690 0.776570670 0.734517890
0.549966570 0.764510550 0.781078470
0.210466620 0.768127030 0.745237800
0.219245280 0.531075670 0.739441310
0.544109860 0.004030480 0.786472090
0.441531980 0.527667350 0.736102080
0.323378420 0.008417040 0.790472330
0.676741400 0.394421580 0.195694600
0.696089500 0.414099640 0.630951090
0.763324600 0.428021940 0.653929370
0.806138290 0.350016670 0.239846750
0.784842820 0.342398280 0.824406410
0.831615170 0.359009510 0.570990800
0.783340950 0.606989260 0.620254120
0.842681390 0.464039030 0.211438370
0.831172990 0.224648510 0.290917580
0.763738760 0.248180560 0.831819580
0.831241150 0.323542550 0.831867500
0.771713760 0.384824170 0.911154900
0.836824290 0.253845820 0.590503260
0.843056430 0.391250420 0.467060840
0.866403190 0.395789020 0.629129650
0.773996100 0.652664220 0.708374080
0.829156560 0.624329280 0.593532110
0.757386860 0.657461970 0.536939580
0.884451210 0.441633970 0.169122040
0.820730520 0.539352550 0.141769240
0.848654180 0.500083490 0.306646730
0.833708690 0.217932840 0.399702720
0.803195930 0.146583240 0.268969140
0.874426950 0.213710830 0.249793140
0.773770180 0.349376080 0.175407860
0.699159010 0.387246020 0.276405080
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
----------------------------------------------------------------------------------------
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= 495
number of dos NEDOS = 301 number of ions NIONS = 122
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 66 1 1 5 17
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 = 95; 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 = 826.0000 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. = 20.58 138.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.130126 2.135629 17.377162 1.277185
Thomas-Fermi vector in A = 2.266822
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)
0.17614528 0.11402951 0.36898421
0.59261050 0.42271240 0.16244564
0.39264302 0.12327173 0.37303790
0.37131150 0.41351498 0.14989248
0.28064113 0.16539442 0.15567806
0.48478192 0.37112297 0.37121957
0.50987222 0.16435937 0.14971080
0.25446155 0.37183519 0.37173638
0.17612939 0.11399110 0.86872310
0.60036518 0.42666693 0.64818891
0.39284383 0.12368300 0.87321514
0.37127799 0.41349158 0.65073791
0.28072299 0.16537116 0.65564581
0.48693671 0.37171818 0.86928510
0.51005369 0.16524212 0.65060119
0.25432712 0.37186359 0.87176308
0.17606203 0.61339954 0.36960628
0.58583704 0.91809533 0.15687091
0.39206852 0.62109916 0.37422877
0.37019776 0.91476353 0.15073954
0.28058873 0.66522767 0.15621554
0.48144154 0.86989158 0.36925919
0.50840528 0.66002382 0.15343837
0.25396525 0.87182927 0.37176778
0.17608997 0.61357713 0.86938669
0.58573023 0.91905565 0.65599100
0.39229308 0.62097182 0.87430569
0.37027557 0.91467477 0.65081960
0.28067656 0.66534144 0.65615045
0.48135240 0.86995339 0.86894718
0.50945642 0.65706407 0.65312654
0.25403194 0.87187067 0.87167605
0.22811338 0.18071380 0.48737981
0.54034007 0.34634963 0.03364962
0.46171095 0.18584088 0.47657832
0.30140144 0.35254362 0.04785855
0.34584705 0.10284548 0.04734321
0.41802665 0.43484532 0.47840899
0.58056734 0.09100196 0.06158778
0.17948980 0.43586930 0.45737662
0.32703346 0.25938849 0.29092074
0.43538320 0.27749495 0.23441991
0.54995966 0.26706334 0.27794259
0.21094402 0.26854994 0.24485720
0.21886955 0.03119267 0.23887588
0.54655936 0.50556757 0.29216463
0.43889809 0.02817363 0.23367626
0.32385402 0.50752733 0.29052128
0.22807342 0.18065731 0.98724502
0.54215553 0.35073650 0.53556469
0.46214007 0.18533387 0.97416874
0.30160089 0.35250630 0.54827365
0.34568899 0.10254808 0.54714111
0.41862174 0.43464795 0.97716014
0.57992032 0.09151702 0.56089338
0.17945739 0.43590179 0.95718819
0.32740673 0.25948310 0.79083075
0.43660220 0.27819101 0.73418144
0.55454418 0.26922692 0.77187206
0.21103665 0.26851856 0.74477926
0.21890586 0.03116553 0.73875644
0.55098847 0.50132653 0.78350043
0.43896917 0.02841246 0.73383808
0.32408088 0.50756826 0.79051857
0.22777978 0.68059496 0.48801685
0.53288593 0.85186573 0.03964279
0.45981082 0.68403127 0.47796880
0.30085978 0.85246316 0.04835333
0.34570318 0.60105190 0.04796348
0.41675553 0.93642382 0.47706984
0.57888370 0.59992017 0.06497122
0.17914539 0.93664179 0.45719122
0.32622243 0.75917738 0.29192197
0.43373292 0.77672033 0.23526352
0.54984536 0.76533319 0.28189844
0.21043686 0.76805842 0.24527228
0.21913297 0.53098975 0.23945906
0.54407295 0.00360347 0.28639447
0.44003253 0.52707628 0.23520335
0.32337090 0.00835049 0.29045527
0.22774892 0.68058313 0.98799957
0.53334660 0.85027325 0.53944286
0.45977648 0.68447145 0.97717764
0.30091441 0.85240665 0.54828397
0.34572528 0.60078240 0.54838544
0.41663579 0.93625005 0.97700709
0.58097537 0.59702792 0.56023928
0.17913831 0.93665796 0.95701037
0.32630031 0.75927046 0.79190125
0.43398269 0.77657067 0.73451789
0.54996657 0.76451055 0.78107847
0.21046662 0.76812703 0.74523780
0.21924528 0.53107567 0.73944131
0.54410986 0.00403048 0.78647209
0.44153198 0.52766735 0.73610208
0.32337842 0.00841704 0.79047233
0.67674140 0.39442158 0.19569460
0.69608950 0.41409964 0.63095109
0.76332460 0.42802194 0.65392937
0.80613829 0.35001667 0.23984675
0.78484282 0.34239828 0.82440641
0.83161517 0.35900951 0.57099080
0.78334095 0.60698926 0.62025412
0.84268139 0.46403903 0.21143837
0.83117299 0.22464851 0.29091758
0.76373876 0.24818056 0.83181958
0.83124115 0.32354255 0.83186750
0.77171376 0.38482417 0.91115490
0.83682429 0.25384582 0.59050326
0.84305643 0.39125042 0.46706084
0.86640319 0.39578902 0.62912965
0.77399610 0.65266422 0.70837408
0.82915656 0.62432928 0.59353211
0.75738686 0.65746197 0.53693958
0.88445121 0.44163397 0.16912204
0.82073052 0.53935255 0.14176924
0.84865418 0.50008349 0.30664673
0.83370869 0.21793284 0.39970272
0.80319593 0.14658324 0.26896914
0.87442695 0.21371083 0.24979314
0.77377018 0.34937608 0.17540786
0.69915901 0.38724602 0.27640508
position of ions in cartesian coordinates (Angst):
4.13237179 1.81253228 3.73332832
13.90265418 4.73841809 1.64360125
9.21141310 1.91695830 3.77434296
8.71097522 4.62049955 1.51659021
6.58384652 2.00536735 1.57512786
11.37299354 4.53576064 3.75594536
11.96161248 1.98461304 1.51475200
5.96967305 4.54414379 3.76117437
4.13199901 2.63330255 8.78961338
14.08457913 5.57842823 6.55828067
9.21612411 2.74320561 8.83506318
8.71018907 5.44324687 6.58407108
6.58576696 2.82667393 6.63372850
11.42354496 5.36048370 8.79529961
11.96586977 2.81701956 6.58268777
5.96651932 5.36609370 8.82037145
4.13041875 7.09593060 3.73962233
13.74374868 9.96945789 1.58719694
9.19793532 7.18497353 3.78639201
8.68484685 9.92413871 1.52516064
6.58261722 7.29352664 1.58056601
11.29462816 9.80855358 3.73611052
11.92719804 7.23391643 1.55246701
5.95802984 9.83317276 3.76149207
4.13107422 7.91905396 8.79632749
13.74124291 10.79977598 6.63722108
9.20320350 8.00535854 8.84609721
8.68667228 10.74493698 6.58489761
6.58467771 8.11622878 6.63883437
11.29253693 10.63030034 8.79188059
11.95185780 8.02370118 6.60823889
5.95959439 10.65506559 8.81949090
5.35154446 2.71247302 4.93123770
12.67638885 3.71900753 0.34046194
10.83174812 2.74895855 4.82194980
7.07088381 3.80787632 0.48422582
8.11357871 1.16570261 0.47901168
9.80691357 5.38595562 4.84047225
13.62012141 1.06382775 0.62313616
4.21083430 5.36222673 4.62766980
7.67221151 3.22187643 2.94349354
10.21409858 3.32056521 2.37182639
12.90206462 3.28173577 2.81218251
4.94875093 3.24309485 2.47742937
5.13468402 0.72248209 2.41691125
12.82229352 5.82802241 2.95607903
10.29655797 0.68200237 2.36430225
7.59762179 5.84605253 2.93945186
5.35060699 3.53325960 9.98880085
12.71897958 4.59016468 5.41876527
10.84181529 3.56124154 9.85649696
7.07556291 4.62976927 5.54735267
8.10987062 1.98383022 5.53589380
9.82087439 6.20342132 9.88676350
13.60494231 1.88974067 5.67503726
4.21007396 6.18386641 9.68469023
7.68096843 4.04433498 8.00150996
10.24269634 4.14914196 7.42834052
13.00961755 4.11625275 7.80968871
4.95092403 4.06424047 7.53556772
5.13553585 1.54360436 7.47462971
12.92620053 6.59052886 7.92734286
10.29822551 1.50640026 7.42486646
7.60294393 6.66808667 7.99835137
5.34371819 8.00130271 4.93768317
12.50151458 9.07624532 0.40109996
10.78717103 8.02114121 4.83601847
7.05817646 9.09687824 0.48923193
8.11020352 6.43678921 0.48528748
9.77709307 10.68949261 4.82692293
13.58062318 6.45276499 0.65736931
4.20275443 10.65913354 4.62579395
7.65318473 8.51032853 2.95362383
10.17538298 8.60279745 2.38036192
12.89938314 8.55897440 2.85220722
4.93685294 8.52761758 2.48162909
5.14086386 6.01033388 2.42281178
12.76396229 0.50872441 2.89769740
10.32317195 5.96194385 2.37975313
7.58628778 0.56561152 2.93878398
5.34299422 8.82275480 9.99643527
12.51232190 9.88067704 5.45800403
10.78636542 8.84610305 9.88694057
7.05945808 9.91777212 5.54745709
8.11072198 7.25623741 5.54848375
9.77428397 11.50915697 9.88521497
13.62969380 7.23600059 5.66841917
4.20258834 11.48061304 9.68289108
7.65501180 9.33288471 8.01234113
10.18124259 9.42159473 7.43174468
12.90222673 9.37053069 7.90283782
4.93755111 9.34989231 7.54020716
5.14349865 6.83281920 7.48155912
12.76482820 1.33497453 7.95740968
10.35834908 6.79127866 7.44777328
7.58646420 1.38794915 7.99788352
15.87636678 4.49379060 1.98000937
16.33027359 5.41716505 6.38387093
17.90761038 5.60219442 6.61636181
18.91202041 4.09662321 2.42673437
18.41242825 4.97659029 8.34122359
19.50970852 4.73588982 5.77720148
18.37719435 7.43998950 6.27564055
19.76932226 5.25607989 2.13930253
19.49933497 2.85438895 2.94346156
17.91732658 3.99212911 8.41622896
19.50093400 4.78939301 8.41671380
18.10442024 5.56792084 9.21893213
19.63191458 3.65552299 5.97462569
19.77812071 4.90615787 4.72565333
20.32583617 5.22048084 6.36544186
18.15796399 8.06794259 7.16722543
19.45202948 7.57950371 6.00527116
17.76831088 7.83699047 5.43267621
20.74924308 4.94954270 1.71115209
19.25435441 5.93827123 1.43440045
19.90944404 5.79380852 3.10260680
19.55882254 2.96210702 4.04413371
18.84299258 1.99254236 2.72139045
20.51407374 2.67111315 2.52737049
18.15266390 3.98396029 1.77475110
16.40228436 4.55051132 2.79662621
--------------------------------------------------------------------------------------------------------
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 1876263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23790. kBytes
fftplans : 89988. kBytes
grid : 244892. kBytes
one-center: 1897. kBytes
wavefun : 1485696. 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 826.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 5223 (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 : 4360
total energy-change (2. order) : 0.7901307E+04 (-0.3803743E+05)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -259899.76661346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.73922431
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00782429
eigenvalues EBANDS = -4247.91536705
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7901.30653328 eV
energy without entropy = 7901.29870899 energy(sigma->0) = 7901.30392518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4908
total energy-change (2. order) :-0.8212350E+04 (-0.7989907E+04)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -259899.76661346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.73922431
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01964595
eigenvalues EBANDS = -12460.27695281
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.04323082 eV
energy without entropy = -311.06287677 energy(sigma->0) = -311.04977947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.8523577E+03 (-0.8460949E+03)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -259899.76661346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.73922431
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01409360
eigenvalues EBANDS = -13312.62913211
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163.40096247 eV
energy without entropy = -1163.41505607 energy(sigma->0) = -1163.40566034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7448
total energy-change (2. order) :-0.7601462E+02 (-0.7590663E+02)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -259899.76661346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.73922431
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01414970
eigenvalues EBANDS = -13388.64380368
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.41557794 eV
energy without entropy = -1239.42972764 energy(sigma->0) = -1239.42029451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.1130496E+02 (-0.1130390E+02)
number of electron 826.0000144 magnetization
augmentation part 65.7093155 magnetization
Broyden mixing:
rms(total) = 0.15281E+02 rms(broyden)= 0.15280E+02
rms(prec ) = 0.15662E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -259899.76661346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.73922431
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01415107
eigenvalues EBANDS = -13399.94876838
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.72054127 eV
energy without entropy = -1250.73469234 energy(sigma->0) = -1250.72525829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2132407E+03 (-0.1272135E+03)
number of electron 826.0000114 magnetization
augmentation part 56.2637587 magnetization
Broyden mixing:
rms(total) = 0.64691E+01 rms(broyden)= 0.64650E+01
rms(prec ) = 0.65359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261289.65663698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3609.94338791
PAW double counting = 75908.13673436 -75522.85912308
entropy T*S EENTRO = 0.04820880
eigenvalues EBANDS = -11751.66949357
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1037.47985847 eV
energy without entropy = -1037.52806727 energy(sigma->0) = -1037.49592807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) : 0.6125088E+01 (-0.1392576E+02)
number of electron 826.0000127 magnetization
augmentation part 52.6267372 magnetization
Broyden mixing:
rms(total) = 0.34410E+01 rms(broyden)= 0.34405E+01
rms(prec ) = 0.35021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
0.8798 2.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261309.69486196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3596.02861740
PAW double counting = 89365.40132321 -88979.86835810
entropy T*S EENTRO = 0.01048666
eigenvalues EBANDS = -11711.80904220
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.35477089 eV
energy without entropy = -1031.36525755 energy(sigma->0) = -1031.35826645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) :-0.3525213E+00 (-0.6175814E+01)
number of electron 826.0000115 magnetization
augmentation part 51.3360353 magnetization
Broyden mixing:
rms(total) = 0.14011E+01 rms(broyden)= 0.13987E+01
rms(prec ) = 0.15526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.1753 0.8230 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261619.00925900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3598.86004233
PAW double counting = 104653.62114722 -104246.09802587
entropy T*S EENTRO = -0.06215743
eigenvalues EBANDS = -11427.59610351
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.70729217 eV
energy without entropy = -1031.64513474 energy(sigma->0) = -1031.68657303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.1969220E+01 (-0.5333490E+01)
number of electron 826.0000125 magnetization
augmentation part 50.0387128 magnetization
Broyden mixing:
rms(total) = 0.86270E+00 rms(broyden)= 0.86000E+00
rms(prec ) = 0.95968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.2251 0.9488 0.6537 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261819.09352445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.33006608
PAW double counting = 106565.24473627 -106146.86177530
entropy T*S EENTRO = 0.00276009
eigenvalues EBANDS = -11237.93739916
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.73807238 eV
energy without entropy = -1029.74083247 energy(sigma->0) = -1029.73899241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) : 0.1193976E+01 (-0.1137872E+01)
number of electron 826.0000108 magnetization
augmentation part 50.0108690 magnetization
Broyden mixing:
rms(total) = 0.57572E+00 rms(broyden)= 0.57314E+00
rms(prec ) = 0.65344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.2285 1.1394 0.8520 0.5411 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261842.62111357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.35691465
PAW double counting = 107433.07244541 -107002.82971205
entropy T*S EENTRO = -0.01001495
eigenvalues EBANDS = -11226.08967982
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.54409623 eV
energy without entropy = -1028.53408128 energy(sigma->0) = -1028.54075791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5480
total energy-change (2. order) : 0.4302791E+00 (-0.4319596E+00)
number of electron 826.0000131 magnetization
augmentation part 49.8917885 magnetization
Broyden mixing:
rms(total) = 0.46326E+00 rms(broyden)= 0.46073E+00
rms(prec ) = 0.52629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0415
2.3035 1.4276 0.9135 0.6393 0.6393 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261881.89583043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.35606765
PAW double counting = 107768.94438839 -107330.70116252
entropy T*S EENTRO = 0.07596723
eigenvalues EBANDS = -11195.47031154
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.11381712 eV
energy without entropy = -1028.18978435 energy(sigma->0) = -1028.13913953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.2769737E+00 (-0.1676359E+00)
number of electron 826.0000120 magnetization
augmentation part 49.9684784 magnetization
Broyden mixing:
rms(total) = 0.47110E+00 rms(broyden)= 0.46844E+00
rms(prec ) = 0.55045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
2.2281 1.8544 0.8921 0.6090 0.6090 0.6416 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -261921.07720319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.57120464
PAW double counting = 108285.74587102 -107838.31318985
entropy T*S EENTRO = 0.03239280
eigenvalues EBANDS = -11166.37298290
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.83684338 eV
energy without entropy = -1027.86923618 energy(sigma->0) = -1027.84764098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5544
total energy-change (2. order) :-0.1023259E+00 (-0.7276199E+00)
number of electron 826.0000118 magnetization
augmentation part 49.8656126 magnetization
Broyden mixing:
rms(total) = 0.23827E+00 rms(broyden)= 0.23588E+00
rms(prec ) = 0.28288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
2.4284 1.7040 0.8758 0.6511 0.6511 0.6792 0.5572 0.3202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262014.69749536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.36177220
PAW double counting = 108414.36205020 -107960.26920375
entropy T*S EENTRO = 0.07309004
eigenvalues EBANDS = -11080.34644671
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.93916930 eV
energy without entropy = -1028.01225934 energy(sigma->0) = -1027.96353264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.4796284E-01 (-0.3679692E-01)
number of electron 826.0000123 magnetization
augmentation part 49.8637630 magnetization
Broyden mixing:
rms(total) = 0.25030E+00 rms(broyden)= 0.24961E+00
rms(prec ) = 0.29596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
2.5133 1.7343 0.9168 0.7474 0.7474 0.5292 0.5292 0.3644 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262042.69748723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.74327570
PAW double counting = 108707.68305271 -108251.46968760
entropy T*S EENTRO = 0.07206551
eigenvalues EBANDS = -11054.79948965
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.89120646 eV
energy without entropy = -1027.96327197 energy(sigma->0) = -1027.91522830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.5355472E-01 (-0.3448041E-01)
number of electron 826.0000119 magnetization
augmentation part 49.8671429 magnetization
Broyden mixing:
rms(total) = 0.22369E+00 rms(broyden)= 0.22287E+00
rms(prec ) = 0.25734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
2.5276 1.6434 0.9339 0.9339 0.9024 0.5405 0.5405 0.5883 0.3362 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262058.18392456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.95246657
PAW double counting = 108820.50154576 -108363.02082907
entropy T*S EENTRO = 0.07442310
eigenvalues EBANDS = -11040.73839764
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.83765174 eV
energy without entropy = -1027.91207485 energy(sigma->0) = -1027.86245944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5288
total energy-change (2. order) : 0.6035021E-01 (-0.8855266E-02)
number of electron 826.0000119 magnetization
augmentation part 49.8733734 magnetization
Broyden mixing:
rms(total) = 0.14739E+00 rms(broyden)= 0.14725E+00
rms(prec ) = 0.18058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
2.5579 1.7215 1.1513 1.1513 0.9018 0.5905 0.5905 0.5956 0.4087 0.3271
0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262064.09437289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.99283906
PAW double counting = 108858.70473850 -108401.19305479
entropy T*S EENTRO = 0.07142707
eigenvalues EBANDS = -11034.83594258
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.77730153 eV
energy without entropy = -1027.84872860 energy(sigma->0) = -1027.80111055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) : 0.5466998E-01 (-0.6052129E-02)
number of electron 826.0000121 magnetization
augmentation part 49.8696448 magnetization
Broyden mixing:
rms(total) = 0.12927E+00 rms(broyden)= 0.12916E+00
rms(prec ) = 0.15801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
2.5407 1.9490 1.3946 1.3946 0.8840 0.6136 0.6136 0.5286 0.5286 0.3900
0.3589 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262072.45873540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.13019623
PAW double counting = 108889.15377241 -108430.94091559
entropy T*S EENTRO = 0.07947067
eigenvalues EBANDS = -11027.26348397
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.72263155 eV
energy without entropy = -1027.80210223 energy(sigma->0) = -1027.74912178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.3421668E-01 (-0.2018371E-02)
number of electron 826.0000120 magnetization
augmentation part 49.8959764 magnetization
Broyden mixing:
rms(total) = 0.10210E+00 rms(broyden)= 0.10180E+00
rms(prec ) = 0.12701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
2.7571 2.1559 1.2757 1.2757 0.9538 0.8738 0.6036 0.6036 0.4813 0.4813
0.3244 0.3244 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262073.44951290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.19518888
PAW double counting = 108875.74797529 -108417.19780797
entropy T*S EENTRO = 0.07355139
eigenvalues EBANDS = -11026.63487365
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.68841487 eV
energy without entropy = -1027.76196626 energy(sigma->0) = -1027.71293200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) :-0.2244183E-01 (-0.3249356E-01)
number of electron 826.0000120 magnetization
augmentation part 49.9438021 magnetization
Broyden mixing:
rms(total) = 0.24274E+00 rms(broyden)= 0.24153E+00
rms(prec ) = 0.28941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
2.7391 2.1498 1.2166 1.2166 0.6679 0.6679 0.9098 0.8081 0.6006 0.4619
0.4619 0.3358 0.3063 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262090.78704147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.37628550
PAW double counting = 108906.12276102 -108446.63135138
entropy T*S EENTRO = 0.03346988
eigenvalues EBANDS = -11010.40204434
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.71085669 eV
energy without entropy = -1027.74432657 energy(sigma->0) = -1027.72201332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5128
total energy-change (2. order) : 0.1322211E-01 (-0.6643963E-01)
number of electron 826.0000121 magnetization
augmentation part 49.8655904 magnetization
Broyden mixing:
rms(total) = 0.11623E+00 rms(broyden)= 0.11421E+00
rms(prec ) = 0.14056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
2.7593 2.0736 1.2699 1.2699 0.9216 0.9216 0.9069 0.6330 0.6330 0.5268
0.3499 0.3499 0.3223 0.3223 0.2188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262109.74368411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.39940679
PAW double counting = 108908.24163880 -108448.80613023
entropy T*S EENTRO = 0.07835025
eigenvalues EBANDS = -10991.44428018
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.69763459 eV
energy without entropy = -1027.77598484 energy(sigma->0) = -1027.72375134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.7783433E-03 (-0.2300748E-02)
number of electron 826.0000120 magnetization
augmentation part 49.8664716 magnetization
Broyden mixing:
rms(total) = 0.10883E+00 rms(broyden)= 0.10864E+00
rms(prec ) = 0.13434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
2.9667 2.1507 1.4328 1.2644 1.2644 0.9972 0.8459 0.6191 0.6191 0.6984
0.3617 0.3617 0.3843 0.3355 0.3355 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262114.97434114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.41946719
PAW double counting = 108908.63486374 -108449.37790301
entropy T*S EENTRO = 0.08390292
eigenvalues EBANDS = -10986.06146673
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.69841293 eV
energy without entropy = -1027.78231585 energy(sigma->0) = -1027.72638057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) : 0.2471522E-02 (-0.1909695E-02)
number of electron 826.0000120 magnetization
augmentation part 49.9078945 magnetization
Broyden mixing:
rms(total) = 0.83853E-01 rms(broyden)= 0.82645E-01
rms(prec ) = 0.98793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
3.1651 2.1814 1.9718 1.2861 1.2861 0.9870 0.7865 0.7865 0.6189 0.6189
0.5752 0.3488 0.3488 0.4303 0.3267 0.3267 0.2185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195343.36454234
-Hartree energ DENC = -262122.44506350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.47363180
PAW double counting = 108902.93017746 -108443.66717851
entropy T*S EENTRO = 0.04733622
eigenvalues EBANDS = -10978.61190898
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.69594141 eV
energy without entropy = -1027.74327763 energy(sigma->0) = -1027.71172015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------