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 0.170 0.115 0.358- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.586 0.422 0.144- 97 2.00 71 2.00 34 2.01 46 2.05 43 2.13 23 3.21 6 3.33 7 3.36
3 0.387 0.124 0.363- 35 2.08 53 2.08 47 2.17 70 2.17 41 2.18 42 2.23 80 2.27 28 3.35
6 3.39 22 3.40 5 3.42 20 3.45
4 0.365 0.414 0.140- 54 2.06 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 3.41 6 3.45 19 3.46
5 0.275 0.166 0.145- 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 3.40 3 3.42
6 0.478 0.372 0.358- 50 2.08 38 2.10 46 2.11 42 2.16 35 2.17 43 2.20 79 2.23 2 3.33
15 3.39 3 3.39 7 3.43 19 3.43 4 3.45
7 0.504 0.164 0.140- 43 2.06 51 2.10 39 2.10 78 2.17 34 2.22 47 2.26 42 2.35 18 3.15
2 3.36 14 3.38 6 3.43
8 0.249 0.372 0.361- 44 2.10 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.30 17 3.15
1 3.29 13 3.40 5 3.40
9 0.170 0.115 0.858- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.586 0.423 0.638- 87 2.00 50 2.00 98 2.03 62 2.07 59 2.14 31 3.20 14 3.35 15 3.35
11 0.387 0.124 0.863- 37 2.07 51 2.08 63 2.17 86 2.17 57 2.18 58 2.23 96 2.27 20 3.35
30 3.40 14 3.41 13 3.43 28 3.46
12 0.365 0.414 0.640- 38 2.06 52 2.10 58 2.16 85 2.17 64 2.18 57 2.25 95 2.27 19 3.33
13 3.37 29 3.41 27 3.46 14 3.47
13 0.275 0.166 0.645- 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 3.40 11 3.43
14 0.480 0.372 0.858- 34 2.08 54 2.10 62 2.11 58 2.17 51 2.18 59 2.20 95 2.23 10 3.35
7 3.38 11 3.41 15 3.42 27 3.44 12 3.47
15 0.503 0.165 0.640- 59 2.06 55 2.10 35 2.10 94 2.18 50 2.21 63 2.26 58 2.34 26 3.15
10 3.35 6 3.39 14 3.42
16 0.249 0.372 0.861- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.24 49 2.26 57 2.30 25 3.14
9 3.29 5 3.40 13 3.40
17 0.170 0.614 0.359- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.15 21 3.27 24 3.29
18 0.580 0.919 0.147- 66 1.93 39 1.93 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29
19 0.386 0.622 0.364- 85 2.07 67 2.08 38 2.17 79 2.18 73 2.20 74 2.23 48 2.25 12 3.33
22 3.36 21 3.42 6 3.43 4 3.46
20 0.364 0.915 0.141- 86 2.07 68 2.10 80 2.16 74 2.17 37 2.17 73 2.26 47 2.26 11 3.35
21 3.37 5 3.39 22 3.43 3 3.45
21 0.275 0.666 0.146- 69 2.06 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.24 17 3.27
20 3.37 24 3.40 32 3.41 4 3.41 19 3.42
22 0.476 0.871 0.360- 70 2.06 82 2.11 78 2.12 74 2.13 67 2.15 75 2.22 47 2.23 18 3.27
19 3.36 3 3.40 20 3.43 23 3.43 31 3.43
23 0.502 0.661 0.145- 71 2.04 75 2.10 83 2.12 46 2.17 79 2.20 66 2.26 74 2.36 2 3.21
18 3.29 22 3.43 30 3.43
24 0.248 0.872 0.361- 76 2.10 84 2.10 72 2.12 45 2.15 80 2.24 65 2.26 73 2.30 1 3.14
17 3.29 21 3.40 29 3.41
25 0.170 0.614 0.859- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.580 0.920 0.646- 55 1.93 82 1.94 94 1.98 91 2.08 15 3.15 30 3.27 31 3.30
27 0.386 0.622 0.864- 69 2.07 83 2.08 54 2.17 95 2.18 89 2.20 90 2.23 64 2.25 4 3.32
30 3.36 29 3.43 14 3.44 12 3.46
28 0.364 0.915 0.641- 70 2.07 84 2.10 96 2.16 90 2.17 53 2.17 89 2.26 63 2.26 3 3.35
29 3.37 13 3.39 30 3.43 11 3.46
29 0.275 0.666 0.646- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.24 25 3.27
28 3.37 32 3.40 24 3.41 12 3.41 27 3.43
30 0.476 0.871 0.859- 86 2.07 66 2.11 94 2.12 90 2.13 83 2.15 91 2.22 63 2.23 26 3.27
27 3.36 11 3.40 31 3.42 28 3.43 23 3.43
31 0.502 0.661 0.645- 87 2.04 91 2.10 67 2.12 62 2.17 95 2.19 82 2.25 90 2.35 10 3.20
26 3.30 30 3.42 22 3.43
32 0.248 0.872 0.861- 92 2.10 68 2.10 88 2.12 61 2.15 96 2.24 81 2.26 89 2.30 9 3.14
25 3.29 29 3.40 21 3.41
33 0.222 0.181 0.477- 1 1.93 13 2.11 8 2.26
34 0.533 0.347 0.023- 2 2.01 14 2.08 7 2.22
35 0.455 0.185 0.465- 3 2.08 15 2.10 6 2.17
36 0.296 0.353 0.037- 4 2.10 16 2.10 5 2.16
37 0.340 0.103 0.037- 5 2.06 11 2.07 20 2.17
38 0.412 0.436 0.468- 12 2.06 6 2.10 19 2.17
39 0.575 0.092 0.053- 18 1.93 7 2.10
40 0.174 0.437 0.447- 17 1.95 8 2.12
41 0.321 0.260 0.281- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.429 0.278 0.223- 6 2.16 4 2.16 3 2.23 7 2.35
43 0.544 0.268 0.266- 7 2.06 2 2.13 6 2.20
44 0.205 0.269 0.234- 1 2.07 8 2.10 5 2.24
45 0.213 0.032 0.228- 1 1.98 5 2.11 24 2.15
46 0.541 0.506 0.279- 2 2.05 6 2.11 23 2.17
47 0.433 0.029 0.224- 3 2.17 22 2.23 20 2.26 7 2.26
48 0.318 0.508 0.280- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.222 0.181 0.976- 9 1.93 5 2.11 16 2.26
50 0.531 0.347 0.522- 10 2.00 6 2.08 15 2.21
51 0.456 0.185 0.965- 11 2.08 7 2.10 14 2.18
52 0.296 0.353 0.537- 12 2.10 8 2.10 13 2.16
53 0.340 0.103 0.537- 13 2.06 3 2.08 28 2.17
54 0.412 0.436 0.968- 4 2.06 14 2.10 27 2.17
55 0.574 0.093 0.551- 26 1.93 15 2.10
56 0.174 0.437 0.947- 25 1.95 16 2.12
57 0.321 0.260 0.781- 13 2.13 11 2.18 12 2.25 16 2.30
58 0.430 0.278 0.724- 12 2.16 14 2.17 11 2.23 15 2.34
59 0.545 0.268 0.765- 15 2.06 10 2.14 14 2.20
60 0.205 0.269 0.734- 9 2.07 16 2.09 13 2.24
61 0.213 0.032 0.728- 9 1.98 13 2.11 32 2.15
62 0.542 0.506 0.778- 10 2.07 14 2.11 31 2.17
63 0.433 0.029 0.724- 11 2.17 30 2.23 28 2.26 15 2.26
64 0.318 0.508 0.780- 12 2.18 29 2.23 16 2.24 27 2.25
65 0.222 0.681 0.477- 17 1.93 29 2.11 24 2.26
66 0.527 0.853 0.030- 18 1.93 30 2.11 23 2.26
67 0.453 0.686 0.468- 19 2.08 31 2.12 22 2.15
68 0.295 0.853 0.038- 20 2.10 32 2.10 21 2.16
69 0.340 0.602 0.038- 21 2.06 27 2.07 4 2.17
70 0.411 0.937 0.468- 22 2.06 28 2.07 3 2.17
71 0.572 0.602 0.053- 2 2.00 23 2.04
72 0.173 0.937 0.447- 1 1.95 24 2.12
73 0.320 0.760 0.282- 21 2.12 19 2.20 20 2.26 24 2.30
74 0.428 0.778 0.225- 22 2.13 20 2.17 19 2.23 23 2.36
75 0.544 0.766 0.272- 18 2.08 23 2.10 22 2.22
76 0.205 0.769 0.235- 17 2.07 24 2.10 21 2.24
77 0.213 0.532 0.229- 17 1.98 21 2.11 8 2.15
78 0.538 0.004 0.276- 18 1.98 22 2.12 7 2.17
79 0.434 0.528 0.225- 19 2.18 23 2.20 6 2.23 4 2.27
80 0.317 0.009 0.280- 20 2.16 5 2.22 24 2.24 3 2.27
81 0.222 0.682 0.977- 25 1.93 21 2.11 32 2.26
82 0.527 0.853 0.530- 26 1.94 22 2.11 31 2.25
83 0.454 0.686 0.967- 27 2.08 23 2.12 30 2.15
84 0.295 0.853 0.538- 28 2.10 24 2.10 29 2.16
85 0.340 0.602 0.538- 29 2.06 19 2.07 12 2.17
86 0.411 0.937 0.967- 30 2.07 20 2.07 11 2.17
87 0.570 0.602 0.549- 10 2.00 31 2.04
88 0.173 0.938 0.947- 9 1.95 32 2.12
89 0.320 0.760 0.782- 29 2.12 27 2.20 28 2.26 32 2.30
90 0.428 0.778 0.725- 30 2.13 28 2.17 27 2.23 31 2.35
91 0.544 0.767 0.772- 26 2.08 31 2.10 30 2.22
92 0.205 0.769 0.735- 25 2.07 32 2.10 29 2.24
93 0.213 0.532 0.729- 25 1.98 29 2.11 16 2.15
94 0.538 0.005 0.776- 26 1.98 30 2.12 15 2.18
95 0.434 0.528 0.725- 27 2.18 31 2.19 14 2.23 12 2.27
96 0.318 0.009 0.780- 28 2.16 13 2.22 32 2.24 11 2.27
97 0.671 0.394 0.160- 121 0.98 2 2.00
98 0.671 0.398 0.618- 122 0.95 10 2.03
99 0.844 0.411 0.597- 100 1.76 102 1.89 101 1.89 103 1.89
100 0.837 0.379 0.435- 105 1.46 104 1.46 99 1.76
101 0.803 0.306 0.731- 106 1.10 107 1.10 108 1.11 99 1.89
102 0.921 0.377 0.645- 110 1.10 109 1.10 111 1.10 99 1.89
103 0.828 0.585 0.605- 114 1.10 113 1.10 112 1.10 99 1.89
104 0.858 0.468 0.321- 117 1.10 116 1.10 115 1.11 100 1.46
105 0.835 0.249 0.404- 118 1.10 119 1.11 120 1.11 100 1.46
106 0.756 0.304 0.724- 101 1.10
107 0.819 0.207 0.750- 101 1.10
108 0.813 0.347 0.822- 101 1.11
109 0.928 0.274 0.650- 102 1.10
110 0.950 0.427 0.570- 102 1.10
111 0.932 0.403 0.742- 102 1.10
112 0.827 0.594 0.711- 103 1.10
113 0.861 0.652 0.558- 103 1.10
114 0.786 0.617 0.564- 103 1.10
115 0.899 0.435 0.283- 104 1.11
116 0.827 0.477 0.239- 104 1.10
117 0.865 0.564 0.345- 104 1.10
118 0.824 0.178 0.490- 105 1.10
119 0.803 0.242 0.326- 105 1.11
120 0.877 0.219 0.367- 105 1.11
121 0.700 0.338 0.131- 97 0.98
122 0.690 0.398 0.535- 98 0.95
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)
0.170417400 0.114668850 0.358477420
0.586269070 0.422279670 0.144378750
0.386526630 0.123655910 0.362847780
0.365246380 0.414159800 0.139593020
0.274789080 0.166049750 0.145191890
0.478406970 0.371741930 0.357780740
0.503547840 0.164042030 0.139844450
0.248733730 0.372383940 0.361134080
0.170374500 0.114765320 0.858105550
0.585705770 0.423134080 0.638214130
0.386743500 0.124062270 0.863338030
0.365341820 0.414208320 0.640237250
0.274906640 0.166091880 0.645273100
0.479621000 0.372143380 0.858459820
0.503111430 0.164690270 0.640092160
0.248687380 0.372418160 0.861119630
0.170365160 0.613931640 0.359200530
0.580257500 0.919044480 0.146727830
0.386098030 0.621800450 0.364292810
0.364335940 0.915311620 0.140644870
0.274745520 0.665913920 0.145739260
0.475609610 0.870842200 0.359643200
0.502026810 0.661012800 0.144532820
0.248210320 0.872384120 0.361305020
0.170353000 0.614014280 0.858910490
0.580102820 0.920380360 0.646234810
0.386287780 0.621696010 0.864467530
0.364297920 0.915452990 0.640803850
0.274844190 0.666010690 0.645850310
0.475678280 0.871155910 0.859478000
0.501921370 0.661300670 0.644949240
0.248216690 0.872487890 0.861314590
0.222441620 0.181450590 0.476556830
0.532843920 0.347384880 0.023163110
0.454736570 0.185157840 0.465368980
0.295747600 0.352992880 0.037284360
0.339896140 0.103224860 0.037158390
0.412044640 0.435933670 0.467628520
0.575267830 0.092364240 0.052568800
0.173902630 0.436561300 0.447221920
0.321093470 0.260064530 0.280565580
0.429237630 0.277675690 0.223019320
0.544290830 0.267584900 0.265825750
0.205092740 0.269254230 0.234046280
0.213091700 0.031757720 0.228419180
0.541050920 0.505587390 0.278896610
0.433150140 0.028539770 0.224018870
0.317978970 0.508195680 0.280039780
0.222404390 0.181407600 0.976399610
0.531439500 0.347410020 0.521979300
0.455595680 0.185095010 0.965006190
0.295847770 0.352999460 0.537485020
0.339660950 0.102869000 0.536877360
0.412457740 0.435735710 0.967501860
0.573913780 0.092605180 0.550778040
0.173887700 0.436643990 0.947084460
0.321302790 0.260131570 0.780630550
0.429685260 0.278233340 0.723837300
0.545301400 0.268205140 0.764600070
0.205182660 0.269320030 0.733922360
0.213130380 0.031792120 0.728280430
0.542123730 0.506092070 0.777931850
0.433071030 0.028859290 0.724101080
0.318137040 0.508277770 0.780288490
0.222091000 0.681409990 0.477340770
0.526927650 0.853456110 0.030203690
0.453417550 0.685799940 0.467745590
0.295192680 0.853059380 0.037834930
0.339705230 0.601710100 0.037526720
0.410917010 0.936875280 0.467556360
0.572141830 0.601746380 0.053151800
0.173479700 0.937358120 0.446962190
0.320411880 0.759806200 0.281510640
0.428007160 0.777578260 0.225235770
0.544283480 0.766049430 0.272342340
0.204629140 0.768771040 0.234593930
0.213312580 0.531580130 0.228921160
0.538294170 0.004056840 0.276184690
0.433925520 0.528198270 0.224768500
0.317478660 0.008729730 0.280046350
0.221995820 0.681501580 0.977278340
0.527155460 0.852896580 0.529974700
0.453896990 0.685539350 0.967374680
0.295278240 0.852962790 0.537775620
0.339678730 0.601618540 0.537792830
0.410872440 0.936864760 0.967378060
0.570332430 0.601663210 0.548890320
0.173416870 0.937526560 0.946741320
0.320460600 0.759933660 0.781601740
0.428010090 0.777778000 0.725334340
0.544428130 0.766646710 0.772014450
0.204666940 0.768845530 0.734532800
0.213428600 0.531615230 0.728891990
0.538272410 0.004782230 0.776266380
0.434419080 0.528162490 0.725230800
0.317538770 0.008978000 0.780255840
0.670681670 0.394394310 0.159786220
0.670948990 0.398459230 0.617631330
0.844124790 0.411008550 0.596986880
0.837156180 0.378571680 0.434556950
0.802983240 0.306135490 0.731380430
0.921006350 0.377040990 0.644829390
0.827924800 0.584835890 0.605009170
0.858094620 0.467845390 0.321418180
0.835092420 0.248964980 0.403973680
0.756109120 0.304052780 0.724351380
0.819385880 0.207090630 0.749645000
0.813282670 0.346753990 0.821523870
0.928088350 0.273518490 0.649505930
0.950203020 0.427058960 0.569801400
0.931955060 0.402529630 0.741885820
0.827237980 0.594393390 0.710713150
0.860732970 0.651505900 0.557674440
0.786048730 0.617268760 0.564008960
0.898945510 0.435227220 0.283320510
0.827363340 0.477311830 0.238827450
0.865352540 0.564306540 0.345146690
0.823523890 0.178099220 0.490476930
0.803174120 0.242189140 0.326114600
0.876600830 0.219158140 0.366550410
0.699792730 0.337701950 0.131259720
0.689595730 0.398125240 0.535002690
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)
0.17041740 0.11466885 0.35847742
0.58626907 0.42227967 0.14437875
0.38652663 0.12365591 0.36284778
0.36524638 0.41415980 0.13959302
0.27478908 0.16604975 0.14519189
0.47840697 0.37174193 0.35778074
0.50354784 0.16404203 0.13984445
0.24873373 0.37238394 0.36113408
0.17037450 0.11476532 0.85810555
0.58570577 0.42313408 0.63821413
0.38674350 0.12406227 0.86333803
0.36534182 0.41420832 0.64023725
0.27490664 0.16609188 0.64527310
0.47962100 0.37214338 0.85845982
0.50311143 0.16469027 0.64009216
0.24868738 0.37241816 0.86111963
0.17036516 0.61393164 0.35920053
0.58025750 0.91904448 0.14672783
0.38609803 0.62180045 0.36429281
0.36433594 0.91531162 0.14064487
0.27474552 0.66591392 0.14573926
0.47560961 0.87084220 0.35964320
0.50202681 0.66101280 0.14453282
0.24821032 0.87238412 0.36130502
0.17035300 0.61401428 0.85891049
0.58010282 0.92038036 0.64623481
0.38628778 0.62169601 0.86446753
0.36429792 0.91545299 0.64080385
0.27484419 0.66601069 0.64585031
0.47567828 0.87115591 0.85947800
0.50192137 0.66130067 0.64494924
0.24821669 0.87248789 0.86131459
0.22244162 0.18145059 0.47655683
0.53284392 0.34738488 0.02316311
0.45473657 0.18515784 0.46536898
0.29574760 0.35299288 0.03728436
0.33989614 0.10322486 0.03715839
0.41204464 0.43593367 0.46762852
0.57526783 0.09236424 0.05256880
0.17390263 0.43656130 0.44722192
0.32109347 0.26006453 0.28056558
0.42923763 0.27767569 0.22301932
0.54429083 0.26758490 0.26582575
0.20509274 0.26925423 0.23404628
0.21309170 0.03175772 0.22841918
0.54105092 0.50558739 0.27889661
0.43315014 0.02853977 0.22401887
0.31797897 0.50819568 0.28003978
0.22240439 0.18140760 0.97639961
0.53143950 0.34741002 0.52197930
0.45559568 0.18509501 0.96500619
0.29584777 0.35299946 0.53748502
0.33966095 0.10286900 0.53687736
0.41245774 0.43573571 0.96750186
0.57391378 0.09260518 0.55077804
0.17388770 0.43664399 0.94708446
0.32130279 0.26013157 0.78063055
0.42968526 0.27823334 0.72383730
0.54530140 0.26820514 0.76460007
0.20518266 0.26932003 0.73392236
0.21313038 0.03179212 0.72828043
0.54212373 0.50609207 0.77793185
0.43307103 0.02885929 0.72410108
0.31813704 0.50827777 0.78028849
0.22209100 0.68140999 0.47734077
0.52692765 0.85345611 0.03020369
0.45341755 0.68579994 0.46774559
0.29519268 0.85305938 0.03783493
0.33970523 0.60171010 0.03752672
0.41091701 0.93687528 0.46755636
0.57214183 0.60174638 0.05315180
0.17347970 0.93735812 0.44696219
0.32041188 0.75980620 0.28151064
0.42800716 0.77757826 0.22523577
0.54428348 0.76604943 0.27234234
0.20462914 0.76877104 0.23459393
0.21331258 0.53158013 0.22892116
0.53829417 0.00405684 0.27618469
0.43392552 0.52819827 0.22476850
0.31747866 0.00872973 0.28004635
0.22199582 0.68150158 0.97727834
0.52715546 0.85289658 0.52997470
0.45389699 0.68553935 0.96737468
0.29527824 0.85296279 0.53777562
0.33967873 0.60161854 0.53779283
0.41087244 0.93686476 0.96737806
0.57033243 0.60166321 0.54889032
0.17341687 0.93752656 0.94674132
0.32046060 0.75993366 0.78160174
0.42801009 0.77777800 0.72533434
0.54442813 0.76664671 0.77201445
0.20466694 0.76884553 0.73453280
0.21342860 0.53161523 0.72889199
0.53827241 0.00478223 0.77626638
0.43441908 0.52816249 0.72523080
0.31753877 0.00897800 0.78025584
0.67068167 0.39439431 0.15978622
0.67094899 0.39845923 0.61763133
0.84412479 0.41100855 0.59698688
0.83715618 0.37857168 0.43455695
0.80298324 0.30613549 0.73138043
0.92100635 0.37704099 0.64482939
0.82792480 0.58483589 0.60500917
0.85809462 0.46784539 0.32141818
0.83509242 0.24896498 0.40397368
0.75610912 0.30405278 0.72435138
0.81938588 0.20709063 0.74964500
0.81328267 0.34675399 0.82152387
0.92808835 0.27351849 0.64950593
0.95020302 0.42705896 0.56980140
0.93195506 0.40252963 0.74188582
0.82723798 0.59439339 0.71071315
0.86073297 0.65150590 0.55767444
0.78604873 0.61726876 0.56400896
0.89894551 0.43522722 0.28332051
0.82736334 0.47731183 0.23882745
0.86535254 0.56430654 0.34514669
0.82352389 0.17809922 0.49047693
0.80317412 0.24218914 0.32611460
0.87660083 0.21915814 0.36655041
0.69979273 0.33770195 0.13125972
0.68959573 0.39812524 0.53500269
position of ions in cartesian coordinates (Angst):
3.99799561 1.80203040 3.62702215
13.75388411 4.70415292 1.46080309
9.06792247 1.90427766 3.67124082
8.56868738 4.61039632 1.41238178
6.44655731 1.99506849 1.46903033
11.22343708 4.52022521 3.61997324
11.81324240 1.96504369 1.41492571
5.83529828 4.53252669 3.65390185
3.99698918 2.62404543 8.68218656
13.74066908 5.52466679 6.45735731
9.07301024 2.73098738 8.73512803
8.57092640 5.43357380 6.47782694
6.44931527 2.81725321 6.52877893
11.25191825 5.34719328 8.68577101
11.80300421 2.79391349 6.47635894
5.83421091 5.35447055 8.71268258
3.99677006 7.08446035 3.63433847
13.61285256 9.96283085 1.48457074
9.05786751 7.17606495 3.68586142
8.54732844 9.91334877 1.42302424
6.44553539 7.28357111 1.47456854
11.15781096 9.80280821 3.63881734
11.77755900 7.22974424 1.46236195
5.82301907 9.82184949 3.65563139
3.99648479 7.90646355 8.69033083
13.60922376 10.79775739 6.53850937
9.06231904 7.99685290 8.74655614
8.54643649 10.73671106 6.48355971
6.44785019 8.10638285 6.53461906
11.15942196 10.62746083 8.69607281
11.77508538 8.05507924 6.52550216
5.82316851 10.64456852 8.71465516
5.21848485 2.70248240 4.82173237
12.50052902 3.71272693 0.23436096
10.66812903 2.72331399 4.70853534
6.93824461 3.79525300 0.37723771
7.97397024 1.15297991 0.37596316
9.66657550 5.37975368 4.73139703
13.49579480 1.06341796 0.53188344
4.07975918 5.35286045 4.52492603
7.53285923 3.21201192 2.83872154
10.06992338 3.30374352 2.25647689
12.76907376 3.26734234 2.68958609
4.81147978 3.23278027 2.36804606
4.99913554 0.71127667 2.31111188
12.69306540 5.80642991 2.82183514
10.16171095 0.67000630 2.26659019
7.45979300 5.83589908 2.83340157
5.21761144 3.52337493 9.87906857
12.46758130 4.53265324 5.28131028
10.68828376 3.54365885 9.76379161
6.94059460 4.61725796 5.43819489
7.96845268 1.97035943 5.43204667
9.67626683 6.19905714 9.78904244
13.46402876 1.88462967 5.57269172
4.07940892 6.17511490 9.58246217
7.53776988 4.03443346 7.89830583
10.08042479 4.13259212 7.32368003
12.79278175 4.09349486 7.73611178
4.81358931 4.05487830 7.42571919
5.00004298 1.53301818 7.36863497
12.71823355 6.63178877 7.87100078
10.15985503 1.49512692 7.32634891
7.46350132 6.65878174 7.89484492
5.21025930 7.99238111 4.82966416
12.36173321 9.07755805 0.30559652
10.63718479 8.02305144 4.73258153
6.92522618 9.08590115 0.38280829
7.96949149 6.42660190 0.37968987
9.64012127 10.67863553 4.73066693
13.42245877 6.45266098 0.53778215
4.06983723 10.64990248 4.52229812
7.51686911 8.49987222 2.84828352
10.04105653 8.59539499 2.27890261
12.76890133 8.55084815 2.75552000
4.80060372 8.51760895 2.37358710
5.00431739 5.99926297 2.31619084
12.62839199 0.49674337 2.79439633
10.17990138 5.95666568 2.27417484
7.44805571 0.55251910 2.83346805
5.20802638 8.81485300 9.88795943
12.36707763 9.89286864 5.36220657
10.64843246 8.84129104 9.78775565
6.92723342 9.90638758 5.44113514
7.96886980 7.24767627 5.44130927
9.63907566 11.49983689 9.78778985
13.38001021 7.26638432 5.55359205
4.06836324 11.47292694 9.57899033
7.51801209 9.32297582 7.90813219
10.04112527 9.41927545 7.33882686
12.77229482 9.37823306 7.81112939
4.80149051 9.33990208 7.43189553
5.00703922 6.82119195 7.37482264
12.62788150 1.32615646 7.85414980
10.19148031 6.77865248 7.33777926
7.44946589 1.37709518 7.89451457
15.73420539 4.43449708 1.61669362
15.74047672 5.22983236 6.24910354
19.80318446 5.32865688 6.04022601
19.63970073 4.71863039 4.39678372
18.83800287 4.44013825 7.40000031
21.60682739 5.04796066 6.52428954
19.42313237 7.18059871 6.12139437
20.13091695 5.47706393 3.25206218
19.59128488 3.29738557 4.08734666
17.73833508 4.40655697 7.32888141
19.22280913 3.42244635 7.58479856
19.07962770 5.01792871 8.31205847
21.77297125 3.96057592 6.57160609
22.29178185 5.45376791 5.76516730
21.86368435 5.47706575 7.50629231
19.40701956 7.45539267 7.19089180
20.19281269 7.80805844 5.64246849
18.44071893 7.45630419 5.70656024
21.08927964 5.06942380 2.86659552
19.40996050 5.44148668 2.41642124
20.30118790 6.53642865 3.49214377
19.31988693 2.68990501 4.96257390
18.84248092 3.09777128 3.29957987
20.56507300 2.92059209 3.70870348
16.41715144 3.78792569 1.32806667
16.17792962 5.09052308 5.41307904
--------------------------------------------------------------------------------------------------------
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 1876252. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23779. 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 2341
Maximum index for augmentation-charges 5227 (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 : 4376
total energy-change (2. order) : 0.7891990E+04 (-0.3806147E+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 = 195395.40613524
-Hartree energ DENC = -259931.22698878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.93996999
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00833982
eigenvalues EBANDS = -4279.01416243
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7891.99021667 eV
energy without entropy = 7891.98187686 energy(sigma->0) = 7891.98743674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4900
total energy-change (2. order) :-0.8204851E+04 (-0.7985742E+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 = 195395.40613524
-Hartree energ DENC = -259931.22698878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.93996999
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.02387660
eigenvalues EBANDS = -12483.88026805
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -312.86035217 eV
energy without entropy = -312.88422876 energy(sigma->0) = -312.86831103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.8503060E+03 (-0.8440549E+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 = 195395.40613524
-Hartree energ DENC = -259931.22698878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.93996999
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.18729249
eigenvalues EBANDS = -13334.34964416
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163.16631238 eV
energy without entropy = -1163.35360487 energy(sigma->0) = -1163.22874321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.7624416E+02 (-0.7613854E+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 = 195395.40613524
-Hartree energ DENC = -259931.22698878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.93996999
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.19037859
eigenvalues EBANDS = -13410.59689454
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.41047666 eV
energy without entropy = -1239.60085525 energy(sigma->0) = -1239.47393619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.1116510E+02 (-0.1116408E+02)
number of electron 826.0000251 magnetization
augmentation part 65.6570651 magnetization
Broyden mixing:
rms(total) = 0.15416E+02 rms(broyden)= 0.15414E+02
rms(prec ) = 0.15793E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -259931.22698878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.93996999
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.18961533
eigenvalues EBANDS = -13421.76123054
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.57557591 eV
energy without entropy = -1250.76519125 energy(sigma->0) = -1250.63878102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.2130642E+03 (-0.1263648E+03)
number of electron 826.0000217 magnetization
augmentation part 56.3389694 magnetization
Broyden mixing:
rms(total) = 0.65252E+01 rms(broyden)= 0.65210E+01
rms(prec ) = 0.65907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -261357.14498858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3611.33221913
PAW double counting = 76192.16467528 -75806.22138127
entropy T*S EENTRO = -0.02644477
eigenvalues EBANDS = -11738.23415685
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1037.51142006 eV
energy without entropy = -1037.48497529 energy(sigma->0) = -1037.50260514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4928
total energy-change (2. order) : 0.6290036E+01 (-0.1323483E+02)
number of electron 826.0000252 magnetization
augmentation part 52.7878639 magnetization
Broyden mixing:
rms(total) = 0.34583E+01 rms(broyden)= 0.34578E+01
rms(prec ) = 0.35206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
0.8806 2.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -261412.54914426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.55447496
PAW double counting = 89967.75887427 -89581.75517007
entropy T*S EENTRO = 0.01121732
eigenvalues EBANDS = -11662.86029352
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.22138430 eV
energy without entropy = -1031.23260163 energy(sigma->0) = -1031.22512341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) :-0.3117399E+00 (-0.6751121E+01)
number of electron 826.0000187 magnetization
augmentation part 51.1262098 magnetization
Broyden mixing:
rms(total) = 0.13415E+01 rms(broyden)= 0.13374E+01
rms(prec ) = 0.14732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
2.2394 0.8915 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -261744.61202220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.72094165
PAW double counting = 105798.16328806 -105391.19993787
entropy T*S EENTRO = 0.01741013
eigenvalues EBANDS = -11355.24146092
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.53312416 eV
energy without entropy = -1031.55053429 energy(sigma->0) = -1031.53892754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5536
total energy-change (2. order) : 0.1282403E+01 (-0.4232731E+01)
number of electron 826.0000237 magnetization
augmentation part 50.1213098 magnetization
Broyden mixing:
rms(total) = 0.93556E+00 rms(broyden)= 0.93017E+00
rms(prec ) = 0.10357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0828
2.2147 0.9091 0.7337 0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -261834.02736572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.01502636
PAW double counting = 108012.81844267 -107594.06788229
entropy T*S EENTRO = -0.00444732
eigenvalues EBANDS = -11277.60315221
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.25072151 eV
energy without entropy = -1030.24627419 energy(sigma->0) = -1030.24923907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.1475100E+01 (-0.8669292E+00)
number of electron 826.0000222 magnetization
augmentation part 49.9963784 magnetization
Broyden mixing:
rms(total) = 0.67881E+00 rms(broyden)= 0.67676E+00
rms(prec ) = 0.75963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
2.1658 0.9820 0.9820 0.4653 0.4653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -261868.41805938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.75473950
PAW double counting = 108202.78334981 -107775.54174797
entropy T*S EENTRO = -0.02798398
eigenvalues EBANDS = -11250.94457653
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.77562156 eV
energy without entropy = -1028.74763758 energy(sigma->0) = -1028.76629357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) : 0.1973471E+00 (-0.1120828E+01)
number of electron 826.0000237 magnetization
augmentation part 49.7720852 magnetization
Broyden mixing:
rms(total) = 0.59100E+00 rms(broyden)= 0.58778E+00
rms(prec ) = 0.66611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
2.2127 1.4065 0.8899 0.5855 0.5855 0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -261964.39537929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.72156147
PAW double counting = 108356.74724866 -107921.31888813
entropy T*S EENTRO = 0.03688284
eigenvalues EBANDS = -11163.98835697
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.57827442 eV
energy without entropy = -1028.61515726 energy(sigma->0) = -1028.59056870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5480
total energy-change (2. order) : 0.1548130E+00 (-0.7375128E+00)
number of electron 826.0000221 magnetization
augmentation part 49.7965313 magnetization
Broyden mixing:
rms(total) = 0.49849E+00 rms(broyden)= 0.49409E+00
rms(prec ) = 0.55359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
2.2655 1.4668 0.8223 0.7017 0.5069 0.5069 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262057.34028248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.98589326
PAW double counting = 108970.72610401 -108524.05512443
entropy T*S EENTRO = 0.06766501
eigenvalues EBANDS = -11083.42637379
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.42346143 eV
energy without entropy = -1028.49112644 energy(sigma->0) = -1028.44601644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.2723720E+00 (-0.1931164E+00)
number of electron 826.0000233 magnetization
augmentation part 49.8146761 magnetization
Broyden mixing:
rms(total) = 0.33350E+00 rms(broyden)= 0.33183E+00
rms(prec ) = 0.39384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
2.3621 1.5953 0.8820 0.7518 0.7518 0.4255 0.4255 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262070.91589712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.44611815
PAW double counting = 109213.12412069 -108762.67167767
entropy T*S EENTRO = 0.04384175
eigenvalues EBANDS = -11073.79625223
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.15108945 eV
energy without entropy = -1028.19493120 energy(sigma->0) = -1028.16570337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5520
total energy-change (2. order) : 0.2732519E-01 (-0.1264783E+00)
number of electron 826.0000229 magnetization
augmentation part 49.8404168 magnetization
Broyden mixing:
rms(total) = 0.20306E+00 rms(broyden)= 0.20174E+00
rms(prec ) = 0.25709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
2.4557 1.6213 0.9008 0.8240 0.8240 0.4656 0.4656 0.3899 0.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262078.12078328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.88652953
PAW double counting = 109486.96013411 -109033.21455358
entropy T*S EENTRO = 0.02939906
eigenvalues EBANDS = -11070.28314709
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.12376426 eV
energy without entropy = -1028.15316332 energy(sigma->0) = -1028.13356395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.8016052E-01 (-0.3963479E-01)
number of electron 826.0000230 magnetization
augmentation part 49.8402161 magnetization
Broyden mixing:
rms(total) = 0.22502E+00 rms(broyden)= 0.22451E+00
rms(prec ) = 0.27694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
2.5749 1.6896 0.9924 0.7462 0.7462 0.6658 0.6658 0.3956 0.3956 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262102.26394406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.31872495
PAW double counting = 109681.27583167 -109224.96297881
entropy T*S EENTRO = 0.07109011
eigenvalues EBANDS = -11049.10098459
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.04360374 eV
energy without entropy = -1028.11469385 energy(sigma->0) = -1028.06730045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.6772458E-01 (-0.2515899E-01)
number of electron 826.0000226 magnetization
augmentation part 49.8971446 magnetization
Broyden mixing:
rms(total) = 0.20547E+00 rms(broyden)= 0.20385E+00
rms(prec ) = 0.24217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
2.6127 1.8504 0.9910 0.7258 0.7258 0.6005 0.6005 0.5201 0.3507 0.3507
0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262127.47876669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.74861122
PAW double counting = 109802.59156195 -109343.78661991
entropy T*S EENTRO = 0.03743039
eigenvalues EBANDS = -11026.70675311
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.97587917 eV
energy without entropy = -1028.01330955 energy(sigma->0) = -1027.98835596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) : 0.1935159E-03 (-0.7779267E-01)
number of electron 826.0000231 magnetization
augmentation part 49.8303026 magnetization
Broyden mixing:
rms(total) = 0.94195E-01 rms(broyden)= 0.92586E-01
rms(prec ) = 0.11336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.6730 1.9312 0.9301 0.9301 0.8753 0.6440 0.6440 0.6324 0.3562 0.3562
0.2631 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262152.55155834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.90622353
PAW double counting = 109812.91352099 -109353.09173118
entropy T*S EENTRO = 0.06891937
eigenvalues EBANDS = -11002.83971701
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.97568565 eV
energy without entropy = -1028.04460502 energy(sigma->0) = -1027.99865877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) :-0.2863684E-02 (-0.5534228E-02)
number of electron 826.0000232 magnetization
augmentation part 49.8383577 magnetization
Broyden mixing:
rms(total) = 0.10726E+00 rms(broyden)= 0.10705E+00
rms(prec ) = 0.13484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
2.6868 1.9218 1.2353 1.2353 0.8573 0.6102 0.6102 0.4854 0.4854 0.4146
0.3468 0.3468 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262167.77919373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.99155682
PAW double counting = 109824.49976025 -109364.11950367
entropy T*S EENTRO = 0.06482550
eigenvalues EBANDS = -10988.25465149
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.97854934 eV
energy without entropy = -1028.04337483 energy(sigma->0) = -1028.00015783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) : 0.7841296E-02 (-0.7292030E-02)
number of electron 826.0000228 magnetization
augmentation part 49.8572529 magnetization
Broyden mixing:
rms(total) = 0.49488E-01 rms(broyden)= 0.48577E-01
rms(prec ) = 0.69792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
2.8548 1.9771 1.4302 0.9179 0.9179 0.8778 0.5682 0.5682 0.4666 0.4666
0.4176 0.2655 0.3267 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262174.36237954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.01864773
PAW double counting = 109826.20347248 -109366.01184765
entropy T*S EENTRO = 0.06080735
eigenvalues EBANDS = -10981.49806540
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.97070804 eV
energy without entropy = -1028.03151539 energy(sigma->0) = -1027.99097716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) :-0.5801291E-02 (-0.2276598E-02)
number of electron 826.0000229 magnetization
augmentation part 49.8603093 magnetization
Broyden mixing:
rms(total) = 0.67393E-01 rms(broyden)= 0.67043E-01
rms(prec ) = 0.86474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
2.8509 2.0975 1.8673 1.0240 0.8658 0.8658 0.6818 0.6818 0.5559 0.5559
0.3809 0.3809 0.2652 0.3437 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262191.92588559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.14256299
PAW double counting = 109852.61362950 -109392.09650106
entropy T*S EENTRO = 0.04478871
eigenvalues EBANDS = -10964.37376087
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.97650933 eV
energy without entropy = -1028.02129804 energy(sigma->0) = -1027.99143890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5144
total energy-change (2. order) :-0.4791924E-02 (-0.1644229E-02)
number of electron 826.0000230 magnetization
augmentation part 49.8471118 magnetization
Broyden mixing:
rms(total) = 0.32351E-01 rms(broyden)= 0.32025E-01
rms(prec ) = 0.41478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
3.0660 2.3479 1.9396 0.9950 0.9950 1.0312 0.7099 0.5903 0.5903 0.5137
0.5137 0.3621 0.3621 0.3431 0.2655 0.3061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262208.39782450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.14631206
PAW double counting = 109829.22318247 -109369.07070404
entropy T*S EENTRO = 0.05872809
eigenvalues EBANDS = -10947.55965233
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.98130125 eV
energy without entropy = -1028.04002935 energy(sigma->0) = -1028.00087728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) :-0.6075821E-02 (-0.1029121E-02)
number of electron 826.0000229 magnetization
augmentation part 49.8411217 magnetization
Broyden mixing:
rms(total) = 0.31518E-01 rms(broyden)= 0.31388E-01
rms(prec ) = 0.38798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
3.2242 2.5504 1.8706 1.2446 1.0159 1.0159 0.8585 0.6143 0.6143 0.4890
0.4890 0.4967 0.3740 0.3740 0.2653 0.3234 0.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195395.40613524
-Hartree energ DENC = -262221.09901739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.18610600
PAW double counting = 109826.45345650 -109366.35496040
entropy T*S EENTRO = 0.05976582
eigenvalues EBANDS = -10934.85138459
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.98737707 eV
energy without entropy = -1028.04714289 energy(sigma->0) = -1028.00729901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------