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 2024.03.20 02:30:43
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Very Fast (RMM-DIIS)
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 0.75 0.32 1.11 0.73 0.77
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
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 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 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
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 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
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 = 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
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 = 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 = 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
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 6 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.072 0.073 0.283- 5 1.94 51 2.08 55 2.12 108 2.12 72 2.12 96 2.12 57 2.12 60 2.12
88 2.27 20 2.29 68 2.41 100 2.60 54 3.00 18 3.00 42 3.00 6 3.00
2 0.877 0.967 0.150- 14 1.11 127 1.26 54 1.69 154 1.98 11 2.01 91 2.22 55 2.55 47 2.73
32 2.82 42 2.92 51 3.20 36 3.21 35 3.27
3 0.539 0.725 0.274- 31 1.23 45 1.26 84 1.43 90 1.67 49 1.83 44 2.06 85 2.23 30 2.34
36 2.50 103 2.60 151 2.65 28 2.75 34 2.89 38 3.01 25 3.12 19 3.36
4 0.239 0.239 0.359- 60 2.12 57 2.12 75 2.12 63 2.12 81 2.12 5 2.39 88 2.62 16 3.00
10 3.00 22 3.00 40 3.00 1 3.00 19 3.00 25 3.00 7 3.00 38 3.23
5 0.138 0.278 0.281- 60 0.98 7 1.29 1 1.94 113 2.10 96 2.11 6 2.28 4 2.39 61 2.43
63 2.53 25 2.67 42 2.95 40 3.04 19 3.04 39 3.32
6 0.239 0.239 0.206- 138 0.96 60 2.12 73 2.12 55 2.12 79 2.12 61 2.12 5 2.28 47 2.63
19 3.00 1 3.00 25 3.00 7 3.00 18 3.00 12 3.00 42 3.00 24 3.00
7 0.072 0.406 0.283- 113 0.97 5 1.29 61 2.12 102 2.12 66 2.12 96 2.12 63 2.12 60 2.12
39 2.58 48 3.00 12 3.00 42 3.00 6 3.00 46 3.00 13 3.00 43 3.00
8 0.918 0.388 0.575- 70 1.50 86 1.70 62 2.30 15 3.30
9 0.931 0.848 0.858- 33 1.13 98 2.00 117 2.57 64 2.60 26 2.84
10 0.239 0.573 0.359- 38 1.51 82 1.52 143 1.55 126 1.77 81 2.12 63 2.12 66 2.12 69 2.12
87 2.12 113 2.24 28 3.00 4 3.00 46 3.00 7 3.00 25 3.00 31 3.00
11 0.898 0.167 0.182- 42 0.95 91 1.80 55 1.91 68 1.98 140 2.01 2 2.01 47 2.20 54 2.44
35 2.77 51 2.79 32 2.87 24 3.08 14 3.09 6 3.21 37 3.26 1 3.32
12 0.239 0.573 0.206- 89 0.94 39 0.98 130 2.09 66 2.12 61 2.12 79 2.12 67 2.12 85 2.12
45 2.78 25 3.00 7 3.00 31 3.00 13 3.00 6 3.00 48 3.00 30 3.00
13 0.072 0.739 0.283- 130 1.28 106 1.98 67 2.12 102 2.12 108 2.12 69 2.12 66 2.12 72 2.12
113 2.26 39 2.54 20 2.96 45 2.98 48 3.00 54 3.00 12 3.00 18 3.00
14 0.884 0.847 0.141- 2 1.11 127 1.16 54 1.91 154 2.04 103 2.44 48 3.08 11 3.09 36 3.38
15 0.154 0.560 0.503- 77 0.68 56 1.87 152 1.91 62 2.02 70 2.24 104 2.59 8 3.30
16 0.239 0.906 0.359- 126 1.72 88 1.93 57 2.12 75 2.12 72 2.12 69 2.12 87 2.12 20 2.62
4 3.00 52 3.00 34 3.00 1 3.00 19 3.00 31 3.00 13 3.00 10 3.00
17 0.725 0.269 0.020- 107 1.50 65 1.51 120 1.83 32 2.12 134 2.12 115 2.17 112 2.57
18 0.239 0.906 0.206- 72 2.12 55 2.12 73 2.12 67 2.12 85 2.12 45 2.70 1 3.00 19 3.00
13 3.00 31 3.00 6 3.00 54 3.00 36 3.00 12 3.00 39 3.12
19 0.406 0.073 0.283- 88 1.17 149 1.21 132 1.29 44 1.63 138 2.10 73 2.12 90 2.12 72 2.12
78 2.12 75 2.12 60 2.12 45 2.95 36 3.00 18 3.00 24 3.00 6 3.00
20 0.957 0.971 0.349- 52 0.80 57 1.42 108 1.97 93 2.18 1 2.29 59 2.34 69 2.35 100 2.44
40 2.48 51 2.49 151 2.60 16 2.62 106 2.62 37 2.83 13 2.96 49 3.39
21 0.286 0.360 0.700- 29 1.48 125 1.74 41 3.41
22 0.572 0.239 0.359- 75 2.12 81 2.12 78 2.12 93 2.12 99 2.12 149 2.24 34 3.00 28 3.00
4 3.00 19 3.00 25 3.00 37 3.00 43 3.00 40 3.00 38 3.23 44 3.28
23 0.496 0.893 0.878- 95 1.45 92 1.84 117 2.04 98 2.44 26 2.55
24 0.572 0.239 0.206- 83 0.44 35 1.41 78 2.12 73 2.12 79 2.12 91 2.12 97 2.12 19 3.00
25 3.00 37 3.00 43 3.00 36 3.00 6 3.00 30 3.00 42 3.00 11 3.08
25 0.406 0.406 0.283- 143 2.00 79 2.12 84 2.12 66 2.12 78 2.12 81 2.12 60 2.12 89 2.29
38 2.47 5 2.67 30 3.00 12 3.00 24 3.00 6 3.00 28 3.00 31 3.00
26 0.721 0.064 0.888- 117 1.51 95 2.47 23 2.55 9 2.84
27 0.132 0.525 0.046- 110 1.98
28 0.572 0.573 0.359- 153 0.71 38 1.51 81 2.12 99 2.12 87 2.12 84 2.12 105 2.12 151 2.45
3 2.75 25 3.00 22 3.00 10 3.00 43 3.00 31 3.00 49 3.00 46 3.00
29 0.219 0.324 0.747- 21 1.48 41 2.50 114 2.52
30 0.572 0.573 0.206- 84 2.12 79 2.12 97 2.12 85 2.12 103 2.12 3 2.34 45 2.83 25 3.00
43 3.00 31 3.00 49 3.00 12 3.00 24 3.00 48 3.00 36 3.00
31 0.406 0.739 0.283- 45 0.36 3 1.23 143 1.73 132 1.83 85 2.12 84 2.12 90 2.12 87 2.12
66 2.12 72 2.12 89 2.23 44 2.24 38 2.63 30 3.00 36 3.00 12 3.00
32 0.742 0.187 0.092- 118 1.78 140 1.86 115 1.90 17 2.12 35 2.23 112 2.40 154 2.46 65 2.47
2 2.82 11 2.87 47 3.21
33 0.025 0.810 0.834- 9 1.13 64 1.54
34 0.572 0.906 0.359- 59 2.00 44 2.03 149 2.05 151 2.05 75 2.12 93 2.12 87 2.12 90 2.12
105 2.12 3 2.89 19 3.00 22 3.00 16 3.00 37 3.00 31 3.00 49 3.00
35 0.602 0.204 0.158- 24 1.41 118 1.63 83 1.65 91 2.18 32 2.23 73 2.52 112 2.52 97 2.58
11 2.77 36 3.01 42 3.07 2 3.27
36 0.572 0.906 0.206- 90 2.12 73 2.12 91 2.12 85 2.12 103 2.12 44 2.33 3 2.50 45 2.75
19 3.00 37 3.00 31 3.00 49 3.00 24 3.00 18 3.00 54 3.00 30 3.00
37 0.739 0.073 0.283- 51 1.42 68 1.49 91 2.12 90 2.12 108 2.12 93 2.12 96 2.12 78 2.12
149 2.12 44 2.13 100 2.61 20 2.83 54 3.00 36 3.00 24 3.00 42 3.00
38 0.406 0.557 0.357- 143 1.16 81 1.36 28 1.51 10 1.51 87 1.64 153 1.80 25 2.47 84 2.55
66 2.55 31 2.63 45 2.96 3 3.01 22 3.23 4 3.23 34 3.48
39 0.131 0.577 0.211- 12 0.98 89 1.53 67 1.56 61 1.63 130 1.89 48 2.03 66 2.23 13 2.54
7 2.58 18 3.12 6 3.19 45 3.31 5 3.32
40 0.906 0.239 0.359- 100 0.58 57 2.12 63 2.12 96 2.12 93 2.12 99 2.12 20 2.48 52 3.00
46 3.00 4 3.00 1 3.00 7 3.00 37 3.00 43 3.00 22 3.00 5 3.04
41 0.385 0.363 0.818- 29 2.50 21 3.41
42 0.906 0.239 0.206- 11 0.95 68 1.99 96 2.12 55 2.12 61 2.12 91 2.12 97 2.12 47 2.70
51 2.77 2 2.92 5 2.95 1 3.00 7 3.00 37 3.00 43 3.00 54 3.00
43 0.739 0.406 0.283- 131 1.07 97 2.12 102 2.12 84 2.12 99 2.12 78 2.12 96 2.12 83 2.59
30 3.00 48 3.00 42 3.00 24 3.00 49 3.00 7 3.00 25 3.00 28 3.00
44 0.537 0.950 0.289- 90 0.53 149 1.12 132 1.53 19 1.63 34 2.03 3 2.06 37 2.13 88 2.17
31 2.24 45 2.26 36 2.33 75 2.55 49 2.63 59 2.63 78 2.63 51 3.03
45 0.401 0.747 0.270- 31 0.36 3 1.26 132 1.73 85 1.77 143 1.99 72 2.07 89 2.08 90 2.13
66 2.17 84 2.23 44 2.26 87 2.47 18 2.70 36 2.75 12 2.78 30 2.83
46 0.906 0.573 0.359- 106 1.39 82 1.84 131 1.98 63 2.12 99 2.12 69 2.12 102 2.12 105 2.12
113 2.35 151 2.36 7 3.00 10 3.00 40 3.00 43 3.00 13 3.00 49 3.00
47 0.080 0.184 0.129- 140 1.39 11 2.20 55 2.37 6 2.63 42 2.70 2 2.73 32 3.21
48 0.906 0.573 0.206- 39 2.03 102 2.12 61 2.12 97 2.12 67 2.12 103 2.12 7 3.00 43 3.00
13 3.00 49 3.00 42 3.00 12 3.00 30 3.00 54 3.00 14 3.08
49 0.739 0.739 0.283- 59 1.54 151 1.61 3 1.83 106 1.99 103 2.12 105 2.12 84 2.12 102 2.12
108 2.12 90 2.12 51 2.59 44 2.63 30 3.00 48 3.00 54 3.00 36 3.00
50 0.501 0.633 0.560- 80 1.58 56 2.06 142 2.07 148 2.86
51 0.863 0.993 0.264- 68 0.90 108 1.01 37 1.42 54 1.83 1 2.08 91 2.09 96 2.31 20 2.49
55 2.58 49 2.59 42 2.77 52 2.77 11 2.79 13 3.00 44 3.03 36 3.17
52 0.906 0.906 0.359- 20 0.80 59 1.75 151 1.94 57 2.12 93 2.12 69 2.12 108 2.12 105 2.12
106 2.13 51 2.77 1 3.00 40 3.00 16 3.00 37 3.00 13 3.00 49 3.00
53 0.292 0.923 0.627-
54 0.906 0.906 0.206- 2 1.69 68 1.76 51 1.83 14 1.91 108 2.12 55 2.12 91 2.12 67 2.12
103 2.12 11 2.44 1 3.00 37 3.00 13 3.00 49 3.00 42 3.00 18 3.00
55 0.072 0.073 0.206- 11 1.91 1 2.12 54 2.12 18 2.12 42 2.12 6 2.12 47 2.37 2 2.55
51 2.58
56 0.332 0.504 0.533- 77 1.71 15 1.87 50 2.06
57 0.072 0.073 0.359- 20 1.42 52 2.12 16 2.12 40 2.12 1 2.12 4 2.12
58 0.693 0.376 0.890- 76 0.55
59 0.756 0.812 0.333- 151 0.41 105 1.00 49 1.54 106 1.74 52 1.75 34 2.00 20 2.34 44 2.63
60 0.239 0.239 0.283- 5 0.98 6 2.12 4 2.12 1 2.12 19 2.12 7 2.12 25 2.12
61 0.072 0.406 0.206- 39 1.63 7 2.12 48 2.12 12 2.12 42 2.12 6 2.12 5 2.43
62 0.028 0.614 0.560- 116 1.07 70 1.39 77 1.54 15 2.02 8 2.30
63 0.072 0.406 0.359- 113 1.78 46 2.12 10 2.12 40 2.12 7 2.12 4 2.12 5 2.53
64 0.190 0.780 0.823- 33 1.54 9 2.60
65 0.890 0.294 0.025- 107 1.24 17 1.51 32 2.47
66 0.239 0.573 0.283- 130 0.89 89 1.31 113 1.67 12 2.12 25 2.12 7 2.12 10 2.12 31 2.12
13 2.12 45 2.17 39 2.23 38 2.55
67 0.072 0.739 0.206- 39 1.56 13 2.12 48 2.12 54 2.12 12 2.12 18 2.12
68 0.839 0.056 0.241- 51 0.90 91 1.32 37 1.49 54 1.76 11 1.98 42 1.99 1 2.41
69 0.072 0.739 0.359- 82 1.23 106 1.79 46 2.12 52 2.12 13 2.12 10 2.12 16 2.12 20 2.35
70 0.063 0.468 0.572- 62 1.39 8 1.50 15 2.24
71 0.332 0.968 0.735-
72 0.239 0.906 0.283- 88 1.30 45 2.07 18 2.12 1 2.12 19 2.12 16 2.12 13 2.12 31 2.12
73 0.406 0.073 0.206- 19 2.12 36 2.12 18 2.12 24 2.12 6 2.12 35 2.52
74 0.099 0.036 0.512-
75 0.406 0.073 0.359- 149 1.75 34 2.12 16 2.12 22 2.12 19 2.12 4 2.12 44 2.55
76 0.643 0.409 0.890- 58 0.55
77 0.159 0.580 0.527- 15 0.68 62 1.54 56 1.71
78 0.572 0.239 0.283- 24 2.12 19 2.12 25 2.12 22 2.12 37 2.12 43 2.12 44 2.63
79 0.406 0.406 0.206- 25 2.12 30 2.12 12 2.12 24 2.12 6 2.12
80 0.581 0.763 0.588- 50 1.58
81 0.406 0.406 0.359- 38 1.36 28 2.12 10 2.12 22 2.12 25 2.12 4 2.12
82 0.093 0.623 0.381- 69 1.23 10 1.52 46 1.84
83 0.603 0.272 0.213- 24 0.44 35 1.65 97 1.73 43 2.59
84 0.572 0.573 0.283- 3 1.43 30 2.12 25 2.12 43 2.12 31 2.12 28 2.12 49 2.12 45 2.23
38 2.55
85 0.406 0.739 0.206- 45 1.77 31 2.12 30 2.12 36 2.12 12 2.12 18 2.12 3 2.23
86 0.967 0.293 0.625- 8 1.70
87 0.406 0.739 0.359- 38 1.64 28 2.12 34 2.12 31 2.12 10 2.12 16 2.12 45 2.47
88 0.310 0.014 0.304- 19 1.17 72 1.30 16 1.93 44 2.17 1 2.27 4 2.62
89 0.280 0.577 0.238- 12 0.94 66 1.31 39 1.53 45 2.08 31 2.23 25 2.29
90 0.572 0.906 0.283- 44 0.53 149 1.61 3 1.67 36 2.12 19 2.12 37 2.12 31 2.12 34 2.12
49 2.12 45 2.13
91 0.739 0.073 0.206- 68 1.32 11 1.80 51 2.09 37 2.12 54 2.12 36 2.12 42 2.12 24 2.12
35 2.18 2 2.22
92 0.398 0.066 0.864- 23 1.84
93 0.739 0.073 0.359- 34 2.12 52 2.12 37 2.12 40 2.12 22 2.12 20 2.18
94 0.681 0.402 0.632-
95 0.549 0.887 0.928- 23 1.45 117 1.47 26 2.47
96 0.906 0.239 0.283- 100 1.55 5 2.11 42 2.12 1 2.12 7 2.12 40 2.12 37 2.12 43 2.12
51 2.31
97 0.739 0.406 0.206- 83 1.73 43 2.12 48 2.12 30 2.12 42 2.12 24 2.12 35 2.58
98 0.721 0.806 0.838- 9 2.00 23 2.44
99 0.739 0.406 0.359- 28 2.12 46 2.12 43 2.12 22 2.12 40 2.12
100 0.906 0.236 0.339- 40 0.58 96 1.55 20 2.44 1 2.60 37 2.61
101 0.339 0.297 0.924-
102 0.906 0.573 0.283- 106 1.63 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12
103 0.739 0.739 0.206- 49 2.12 48 2.12 30 2.12 36 2.12 54 2.12 14 2.44 3 2.60
104 0.224 0.838 0.512- 15 2.59
105 0.739 0.739 0.359- 151 0.63 59 1.00 49 2.12 46 2.12 28 2.12 34 2.12 52 2.12
106 0.906 0.692 0.327- 46 1.39 102 1.63 151 1.65 59 1.74 69 1.79 13 1.98 49 1.99 52 2.13
20 2.62
107 0.830 0.366 0.992- 65 1.24 17 1.50
108 0.906 0.906 0.283- 51 1.01 20 1.97 54 2.12 1 2.12 37 2.12 13 2.12 52 2.12 49 2.12
109 0.801 0.910 0.521-
110 0.307 0.401 0.030- 27 1.98
111 0.870 0.724 0.467- 145 0.94
112 0.510 0.314 0.080- 32 2.40 35 2.52 17 2.57
113 0.081 0.495 0.302- 7 0.97 66 1.67 63 1.78 5 2.10 10 2.24 13 2.26 46 2.35
114 0.052 0.546 0.760- 29 2.52
115 0.700 0.040 0.045- 120 0.68 128 0.90 134 1.06 32 1.90 17 2.17
116 0.958 0.710 0.561- 62 1.07
117 0.701 0.910 0.910- 95 1.47 26 1.51 23 2.04 9 2.57
118 0.595 0.078 0.116- 35 1.63 32 1.78
119 0.545 0.580 0.026-
120 0.699 0.067 0.022- 134 0.59 115 0.68 128 0.72 17 1.83
121 0.893 0.212 0.657-
122 0.390 0.261 0.532-
123 0.586 0.304 0.540-
124 0.368 0.761 0.493-
125 0.324 0.273 0.645- 21 1.74
126 0.250 0.742 0.392- 16 1.72 10 1.77
127 0.944 0.921 0.113- 14 1.16 2 1.26
128 0.756 0.010 0.019- 120 0.72 115 0.90
129 0.506 0.192 0.617-
130 0.168 0.637 0.275- 66 0.89 13 1.28 39 1.89 12 2.09
131 0.775 0.459 0.315- 43 1.07 46 1.98
132 0.376 0.937 0.271- 19 1.29 44 1.53 45 1.73 31 1.83
133 0.808 0.182 0.633-
134 0.647 0.048 0.011- 120 0.59 115 1.06 17 2.12
135 0.109 0.238 0.623-
136 0.697 0.895 0.032-
137 0.732 0.375 0.692-
138 0.317 0.192 0.225- 6 0.96 19 2.10
139 0.236 0.163 0.908-
140 0.938 0.209 0.112- 47 1.39 32 1.86 11 2.01
141 0.709 0.447 0.472- 148 1.17
142 0.718 0.582 0.579- 50 2.07
143 0.360 0.592 0.320- 38 1.16 10 1.55 31 1.73 45 1.99 25 2.00
144 0.816 0.581 0.918-
145 0.893 0.826 0.464- 111 0.94
146 0.973 0.046 0.950-
147 0.953 0.926 0.703-
148 0.587 0.493 0.472- 141 1.17 50 2.86
149 0.516 0.058 0.308- 44 1.12 19 1.21 90 1.61 75 1.75 34 2.05 37 2.12 22 2.24
150 0.719 0.084 0.469-
151 0.747 0.773 0.340- 59 0.41 105 0.63 49 1.61 106 1.65 52 1.94 34 2.05 46 2.36 28 2.45
20 2.60 3 2.65
152 0.317 0.478 0.468- 15 1.91
153 0.589 0.552 0.384- 28 0.71 38 1.80
154 0.687 0.930 0.116- 2 1.98 14 2.04 32 2.46
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 8.9965200000
C/A-ratio = 3.0815248563
Lattice vectors:
A1 = ( 8.9965200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 8.9965200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 27.7230000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2243.8268
direct lattice vectors reciprocal lattice vectors
8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000
0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000
0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132
length of vectors
8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132
position of ions in fractional coordinates (direct lattice)
0.072436170 0.072719530 0.282934370
0.876994330 0.967151250 0.149544000
0.538580530 0.725129900 0.274051950
0.239102840 0.239386200 0.359423210
0.137554590 0.278045080 0.280834240
0.239102840 0.239386200 0.206445540
0.072436170 0.406052870 0.282934370
0.917960110 0.388253560 0.574874760
0.930561910 0.847629170 0.858323280
0.239102840 0.572719530 0.359423210
0.898100030 0.166790010 0.181720520
0.239102840 0.572719530 0.206445540
0.072436170 0.739386200 0.282934370
0.883830010 0.847234250 0.140668140
0.154141910 0.559528240 0.502957490
0.239102840 0.906052870 0.359423210
0.725183410 0.268684270 0.020253840
0.239102840 0.906052870 0.206445540
0.405769510 0.072719530 0.282934370
0.956946240 0.970809870 0.348643480
0.286029970 0.359826140 0.699704230
0.572436170 0.239386200 0.359423210
0.496375660 0.893134130 0.878267710
0.572436170 0.239386200 0.206445540
0.405769510 0.406052870 0.282934370
0.720810920 0.063807650 0.888486790
0.132128270 0.525251480 0.046363310
0.572436170 0.572719530 0.359423210
0.218568300 0.323835130 0.747113480
0.572436170 0.572719530 0.206445540
0.405769510 0.739386200 0.282934370
0.742060040 0.187072230 0.091721520
0.025315870 0.809763410 0.834304340
0.572436170 0.906052870 0.359423210
0.601875980 0.204167860 0.157765250
0.572436170 0.906052870 0.206445540
0.739102840 0.072719530 0.282934370
0.405976090 0.556957640 0.357255390
0.131407080 0.576938230 0.210501900
0.905769510 0.239386200 0.359423210
0.385216940 0.362660370 0.818279300
0.905769510 0.239386200 0.206445540
0.739102840 0.406052870 0.282934370
0.537423670 0.949704490 0.288549650
0.400784770 0.747187530 0.270312140
0.905769510 0.572719530 0.359423210
0.080186110 0.183523610 0.129109790
0.905769510 0.572719530 0.206445540
0.739102840 0.739386200 0.282934370
0.501359680 0.632560820 0.560029970
0.863457520 0.992839780 0.264452570
0.905769510 0.906052870 0.359423210
0.292461730 0.923266490 0.627406740
0.905769510 0.906052870 0.206445540
0.072436170 0.072719530 0.206445540
0.331663960 0.503977270 0.533110070
0.072436170 0.072719530 0.359423210
0.693287310 0.375711780 0.889531140
0.756345800 0.812275070 0.332765450
0.239102840 0.239386200 0.282934370
0.072436170 0.406052870 0.206445540
0.027928760 0.614327500 0.560407790
0.072436170 0.406052870 0.359423210
0.189755460 0.779565110 0.823239020
0.890079160 0.294147290 0.025135990
0.239102840 0.572719530 0.282934370
0.072436170 0.739386200 0.206445540
0.839292180 0.056391430 0.240638240
0.072436170 0.739386200 0.359423210
0.063316270 0.468380730 0.572015220
0.332024430 0.968491660 0.734646510
0.239102840 0.906052870 0.282934370
0.405769510 0.072719530 0.206445540
0.098798660 0.035806990 0.511624660
0.405769510 0.072719530 0.359423210
0.642923240 0.409477140 0.890216450
0.158825320 0.580172370 0.526644800
0.572436170 0.239386200 0.282934370
0.405769510 0.406052870 0.206445540
0.580505450 0.763192380 0.588023910
0.405769510 0.406052870 0.359423210
0.092643330 0.622557330 0.381271580
0.602959790 0.271764390 0.213177660
0.572436170 0.572719530 0.282934370
0.405769510 0.739386200 0.206445540
0.966981480 0.293319210 0.625414160
0.405769510 0.739386200 0.359423210
0.309814050 0.014343890 0.303929030
0.280210230 0.577133270 0.237545190
0.572436170 0.906052870 0.282934370
0.739102840 0.072719530 0.206445540
0.398351720 0.066466440 0.863894180
0.739102840 0.072719530 0.359423210
0.680567340 0.402151630 0.632275530
0.549150570 0.887013200 0.927680760
0.905769510 0.239386200 0.282934370
0.739102840 0.406052870 0.206445540
0.721460760 0.805597200 0.838242530
0.739102840 0.406052870 0.359423210
0.906425480 0.235518130 0.338652180
0.338600750 0.296660970 0.924257050
0.905769510 0.572719530 0.282934370
0.739102840 0.739386200 0.206445540
0.223571900 0.837870110 0.512236680
0.739102840 0.739386200 0.359423210
0.906447520 0.691522990 0.327204230
0.830321550 0.365854350 0.992339710
0.905769510 0.906052870 0.282934370
0.801383950 0.909834230 0.520929600
0.306627960 0.401376700 0.030130680
0.870098570 0.724078430 0.466829420
0.510184280 0.314041150 0.079693530
0.081183790 0.495328820 0.302066570
0.052014650 0.545609100 0.759993440
0.699914530 0.040268230 0.044532410
0.957871150 0.710268060 0.560776460
0.700654370 0.910047400 0.909666890
0.594859500 0.078225800 0.115633420
0.544526250 0.580264840 0.026152170
0.699449590 0.066522980 0.021637980
0.892966570 0.211986760 0.657307070
0.389743220 0.260826470 0.532453530
0.586334400 0.304451550 0.540152650
0.368366240 0.760536970 0.493118520
0.324049050 0.273135840 0.644845960
0.250353580 0.742277640 0.391552270
0.944177940 0.920572500 0.112629520
0.755687960 0.010298440 0.019251640
0.506108500 0.192019160 0.616859440
0.167905490 0.637010070 0.274909360
0.775162100 0.459092360 0.315321910
0.376357220 0.937433620 0.271217330
0.807891110 0.181908150 0.633095640
0.646662550 0.048275060 0.010559810
0.108553970 0.237786040 0.622901580
0.696944750 0.895011870 0.031596650
0.732005620 0.374887380 0.692070150
0.316737220 0.192102960 0.224722110
0.236223450 0.163165020 0.908414300
0.937812210 0.208872140 0.111604010
0.708813450 0.446682860 0.472173900
0.718337690 0.581632880 0.579109420
0.360178390 0.591880790 0.319919700
0.815624500 0.581186790 0.918121320
0.892556350 0.825779010 0.463786840
0.973469150 0.046119080 0.950399450
0.952704230 0.926293570 0.703494810
0.586861840 0.492878730 0.471750530
0.516024580 0.057614940 0.307551740
0.718789320 0.084159250 0.469095380
0.747451510 0.773235510 0.339877550
0.316904710 0.478018050 0.467639030
0.589300910 0.551654690 0.383515060
0.686605880 0.929899390 0.116165750
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
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.055577045 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055577045 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.036071132 0.000000000 0.000000000 1.000000000
Length of vectors
0.055577045 0.055577045 0.036071132
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.055577 0.000000 0.000000 1.000000
0.000000 0.055577 0.000000 1.000000
0.055577 0.055577 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 615
number of dos NEDOS = 301 number of ions NIONS = 154
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 322560
max r-space proj IRMAX = 2747 max aug-charges IRDMAX= 5780
dimension x,y,z NGX = 48 NGY = 48 NGZ = 140
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 280
support grid NGXF= 96 NGYF= 96 NGZF= 280
ions per type = 54 63 30 1 2 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.40 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.74, 17.74, 16.79 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. 14.67 14.67 45.21*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL=-12 # 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= -0.185E-26a.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 = 47.88 14.00 1.00 28.09 16.00 12.01
Ionic Valenz
ZVAL = 12.00 5.00 1.00 4.00 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.75 0.32 1.11 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1025.0000 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 = 48 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 = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.57 98.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.260820 2.382604 21.628726 1.589667
Thomas-Fermi vector in A = 2.394310
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
RMM-DIIS sequential band-by-band
perform sub-space diagonalisation
before 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 102
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 : 2243.83
direct lattice vectors reciprocal lattice vectors
8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000
0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000
0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132
length of vectors
8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05557705 0.00000000 0.00000000 0.250
0.00000000 0.05557705 0.00000000 0.250
0.05557705 0.05557705 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.07243617 0.07271953 0.28293437
0.87699433 0.96715125 0.14954400
0.53858053 0.72512990 0.27405195
0.23910284 0.23938620 0.35942321
0.13755459 0.27804508 0.28083424
0.23910284 0.23938620 0.20644554
0.07243617 0.40605287 0.28293437
0.91796011 0.38825356 0.57487476
0.93056191 0.84762917 0.85832328
0.23910284 0.57271953 0.35942321
0.89810003 0.16679001 0.18172052
0.23910284 0.57271953 0.20644554
0.07243617 0.73938620 0.28293437
0.88383001 0.84723425 0.14066814
0.15414191 0.55952824 0.50295749
0.23910284 0.90605287 0.35942321
0.72518341 0.26868427 0.02025384
0.23910284 0.90605287 0.20644554
0.40576951 0.07271953 0.28293437
0.95694624 0.97080987 0.34864348
0.28602997 0.35982614 0.69970423
0.57243617 0.23938620 0.35942321
0.49637566 0.89313413 0.87826771
0.57243617 0.23938620 0.20644554
0.40576951 0.40605287 0.28293437
0.72081092 0.06380765 0.88848679
0.13212827 0.52525148 0.04636331
0.57243617 0.57271953 0.35942321
0.21856830 0.32383513 0.74711348
0.57243617 0.57271953 0.20644554
0.40576951 0.73938620 0.28293437
0.74206004 0.18707223 0.09172152
0.02531587 0.80976341 0.83430434
0.57243617 0.90605287 0.35942321
0.60187598 0.20416786 0.15776525
0.57243617 0.90605287 0.20644554
0.73910284 0.07271953 0.28293437
0.40597609 0.55695764 0.35725539
0.13140708 0.57693823 0.21050190
0.90576951 0.23938620 0.35942321
0.38521694 0.36266037 0.81827930
0.90576951 0.23938620 0.20644554
0.73910284 0.40605287 0.28293437
0.53742367 0.94970449 0.28854965
0.40078477 0.74718753 0.27031214
0.90576951 0.57271953 0.35942321
0.08018611 0.18352361 0.12910979
0.90576951 0.57271953 0.20644554
0.73910284 0.73938620 0.28293437
0.50135968 0.63256082 0.56002997
0.86345752 0.99283978 0.26445257
0.90576951 0.90605287 0.35942321
0.29246173 0.92326649 0.62740674
0.90576951 0.90605287 0.20644554
0.07243617 0.07271953 0.20644554
0.33166396 0.50397727 0.53311007
0.07243617 0.07271953 0.35942321
0.69328731 0.37571178 0.88953114
0.75634580 0.81227507 0.33276545
0.23910284 0.23938620 0.28293437
0.07243617 0.40605287 0.20644554
0.02792876 0.61432750 0.56040779
0.07243617 0.40605287 0.35942321
0.18975546 0.77956511 0.82323902
0.89007916 0.29414729 0.02513599
0.23910284 0.57271953 0.28293437
0.07243617 0.73938620 0.20644554
0.83929218 0.05639143 0.24063824
0.07243617 0.73938620 0.35942321
0.06331627 0.46838073 0.57201522
0.33202443 0.96849166 0.73464651
0.23910284 0.90605287 0.28293437
0.40576951 0.07271953 0.20644554
0.09879866 0.03580699 0.51162466
0.40576951 0.07271953 0.35942321
0.64292324 0.40947714 0.89021645
0.15882532 0.58017237 0.52664480
0.57243617 0.23938620 0.28293437
0.40576951 0.40605287 0.20644554
0.58050545 0.76319238 0.58802391
0.40576951 0.40605287 0.35942321
0.09264333 0.62255733 0.38127158
0.60295979 0.27176439 0.21317766
0.57243617 0.57271953 0.28293437
0.40576951 0.73938620 0.20644554
0.96698148 0.29331921 0.62541416
0.40576951 0.73938620 0.35942321
0.30981405 0.01434389 0.30392903
0.28021023 0.57713327 0.23754519
0.57243617 0.90605287 0.28293437
0.73910284 0.07271953 0.20644554
0.39835172 0.06646644 0.86389418
0.73910284 0.07271953 0.35942321
0.68056734 0.40215163 0.63227553
0.54915057 0.88701320 0.92768076
0.90576951 0.23938620 0.28293437
0.73910284 0.40605287 0.20644554
0.72146076 0.80559720 0.83824253
0.73910284 0.40605287 0.35942321
0.90642548 0.23551813 0.33865218
0.33860075 0.29666097 0.92425705
0.90576951 0.57271953 0.28293437
0.73910284 0.73938620 0.20644554
0.22357190 0.83787011 0.51223668
0.73910284 0.73938620 0.35942321
0.90644752 0.69152299 0.32720423
0.83032155 0.36585435 0.99233971
0.90576951 0.90605287 0.28293437
0.80138395 0.90983423 0.52092960
0.30662796 0.40137670 0.03013068
0.87009857 0.72407843 0.46682942
0.51018428 0.31404115 0.07969353
0.08118379 0.49532882 0.30206657
0.05201465 0.54560910 0.75999344
0.69991453 0.04026823 0.04453241
0.95787115 0.71026806 0.56077646
0.70065437 0.91004740 0.90966689
0.59485950 0.07822580 0.11563342
0.54452625 0.58026484 0.02615217
0.69944959 0.06652298 0.02163798
0.89296657 0.21198676 0.65730707
0.38974322 0.26082647 0.53245353
0.58633440 0.30445155 0.54015265
0.36836624 0.76053697 0.49311852
0.32404905 0.27313584 0.64484596
0.25035358 0.74227764 0.39155227
0.94417794 0.92057250 0.11262952
0.75568796 0.01029844 0.01925164
0.50610850 0.19201916 0.61685944
0.16790549 0.63701007 0.27490936
0.77516210 0.45909236 0.31532191
0.37635722 0.93743362 0.27121733
0.80789111 0.18190815 0.63309564
0.64666255 0.04827506 0.01055981
0.10855397 0.23778604 0.62290158
0.69694475 0.89501187 0.03159665
0.73200562 0.37488738 0.69207015
0.31673722 0.19210296 0.22472211
0.23622345 0.16316502 0.90841430
0.93781221 0.20887214 0.11160401
0.70881345 0.44668286 0.47217390
0.71833769 0.58163288 0.57910942
0.36017839 0.59188079 0.31991970
0.81562450 0.58118679 0.91812132
0.89255635 0.82577901 0.46378684
0.97346915 0.04611908 0.95039945
0.95270423 0.92629357 0.70349481
0.58686184 0.49287873 0.47175053
0.51602458 0.05761494 0.30755174
0.71878932 0.08415925 0.46909538
0.74745151 0.77323551 0.33987755
0.31690471 0.47801805 0.46763903
0.58930091 0.55165469 0.38351506
0.68660588 0.92989939 0.11616575
position of ions in cartesian coordinates (Angst):
0.65167345 0.65422271 7.84378954
7.88989703 8.70099556 4.14580831
4.84535051 6.52364565 7.59754221
2.15109348 2.15364274 9.96428965
1.23751262 2.50143812 7.78556764
2.15109348 2.15364274 5.72328971
0.65167345 3.65306277 7.84378954
8.25844649 3.49293092 15.93725297
8.37181883 7.62571278 23.79529629
2.15109348 5.15248271 9.96428965
8.07977488 1.50052966 5.03783798
2.15109348 5.15248271 5.72328971
0.65167345 6.65190274 7.84378954
7.95139436 7.62215987 3.89974285
1.38674078 5.03380700 13.94349050
2.15109348 8.15132277 9.96428965
6.52412705 2.41722341 0.56149721
2.15109348 8.15132277 5.72328971
3.65051351 0.65422271 7.84378954
8.60918599 8.73391041 9.66544320
2.57327435 3.23718307 19.39790037
5.14993345 2.15364274 9.96428965
4.46565355 8.03509906 24.34821572
5.14993345 2.15364274 5.72328971
3.65051351 3.65306277 7.84378954
6.48478986 0.57404680 24.63151928
1.18869462 4.72543544 1.28533004
5.14993345 5.15248271 9.96428965
1.96635408 2.91338922 20.71222701
5.14993345 5.15248271 5.72328971
3.65051351 6.65190274 7.84378954
6.67595799 1.68299906 2.54279570
0.22775473 7.28505271 23.12941922
5.14993345 8.15132277 9.96428965
5.41478929 1.83680024 4.37372603
5.14993345 8.15132277 5.72328971
6.64935348 0.65422271 7.84378954
3.65237201 5.01068055 9.90419118
1.18220642 5.19043632 5.83574417
8.14877351 2.15364274 9.96428965
3.46561191 3.26268127 22.68515703
8.14877351 2.15364274 5.72328971
6.64935348 3.65306277 7.84378954
4.83494280 8.54403544 7.99946195
3.60566820 6.72208756 7.49386346
8.14877351 5.15248271 9.96428965
0.72139594 1.65107383 3.57931071
8.14877351 5.15248271 5.72328971
6.64935348 6.65190274 7.84378954
4.51049239 5.69084607 15.52571086
7.76811285 8.93210294 7.33141860
8.14877351 8.15132277 9.96428965
2.63113780 8.30618544 17.39359705
8.14877351 8.15132277 5.72328971
0.65167345 0.65422271 5.72328971
2.98382145 4.53404159 14.77941047
0.65167345 0.65422271 9.96428965
6.23717315 3.38009854 24.66047179
6.80448012 7.30764891 9.22525657
2.15109348 2.15364274 7.84378954
0.65167345 3.65306277 5.72328971
0.25126165 5.52680964 15.53618516
0.65167345 3.65306277 9.96428965
1.70713879 7.01337310 22.82265535
8.00761496 2.64630198 0.69684505
2.15109348 5.15248271 7.84378954
0.65167345 6.65190274 5.72328971
7.55070888 0.50732663 6.67121393
0.65167345 6.65190274 9.96428965
0.56962609 4.21379661 15.85797794
2.98706442 8.71305459 20.36660520
2.15109348 8.15132277 7.84378954
3.65051351 0.65422271 5.72328971
0.88884412 0.32213830 14.18377045
3.65051351 0.65422271 9.96428965
5.78407179 3.68386928 24.67947064
1.42887517 5.21953233 14.60017379
5.14993345 2.15364274 7.84378954
3.65051351 3.65306277 5.72328971
5.22252889 6.86607551 16.30178686
3.65051351 3.65306277 9.96428965
0.83346757 5.60084947 10.56999201
5.42453981 2.44493377 5.90992427
5.14993345 5.15248271 7.84378954
3.65051351 6.65190274 5.72328971
8.69946822 2.63885214 17.33835676
3.65051351 6.65190274 9.96428965
2.78724830 0.12904509 8.42582450
2.52091694 5.19219101 6.58546530
5.14993345 8.15132277 7.84378954
6.64935348 0.65422271 5.72328971
3.58377922 0.59796666 23.94973835
6.64935348 0.65422271 9.96428965
6.12273769 3.61796518 17.52857452
4.94044409 7.98003199 25.71809371
8.14877351 2.15364274 7.84378954
6.64935348 3.65306277 5.72328971
6.49063616 7.24757132 23.23859766
6.64935348 3.65306277 9.96428965
8.15467496 2.11884357 9.38845439
3.04622842 2.66891635 25.62317820
8.14877351 5.15248271 7.84378954
6.64935348 6.65190274 5.72328971
2.01136907 7.53791520 14.20073748
6.64935348 6.65190274 9.96428965
8.15487324 6.22130041 9.07108287
7.47000443 3.29141598 27.51063378
8.14877351 8.15132277 7.84378954
7.20966673 8.18534185 14.44173130
2.75858457 3.61099351 0.83531284
7.82785919 6.51418608 12.94191201
4.58988308 2.82527749 2.20934373
0.73037159 4.45623564 8.37419152
0.46795084 4.90858318 21.06929814
6.29679507 0.36227394 1.23457200
8.61750696 6.38994081 15.54640580
6.30345105 8.18725964 25.21869519
5.35166539 0.70375997 3.20570530
4.89884130 5.22036424 0.72501661
6.29261223 0.59847532 0.59986972
8.03359161 1.90714313 18.22252390
3.50633267 2.34653055 14.76120921
5.27496916 2.73900446 14.97465192
3.31401425 6.84218606 13.67072473
2.91531376 2.45727205 17.87706455
2.25231099 6.67791563 10.85500358
8.49431572 8.28194891 3.12242818
6.79856185 0.09265012 0.53371322
4.55321524 1.72750421 17.10119426
1.51056510 5.73087383 7.62131219
6.97376134 4.13023360 8.74166931
3.38590526 8.43364031 7.51895804
7.26820853 1.63654031 17.55131043
5.81771256 0.43430754 0.29274961
0.97660796 2.13924686 17.26870050
6.27007738 8.05199219 0.87595393
6.58550320 3.37268181 19.18626077
2.84953273 1.72825812 6.22997106
2.12518899 1.46791737 25.18396964
8.43704630 1.87912238 3.09399797
6.37685438 4.01859128 13.09007703
6.46253939 5.23267184 16.05465045
3.24035209 5.32486736 8.86913384
7.33778213 5.22865858 25.45307735
8.02990105 7.42913738 12.85756257
8.75783468 0.41491123 26.34792395
8.57102266 8.33341863 19.50298662
5.27971428 4.43419335 13.07833994
4.64242545 0.51833396 8.52625689
6.46660249 0.75714038 13.00473122
6.72446246 6.95642873 9.42242532
2.85103956 4.30049895 12.96435683
5.30165742 4.96297245 10.63218801
6.17706353 8.36585846 3.22046309
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40819
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40762
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40762
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40784
maximum and minimum number of plane-waves per node : 40819 40762
maximum number of plane-waves: 40819
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 45
IXMIN= -15 IYMIN= -15 IZMIN= -45
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 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 742494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 33036. kBytes
fftplans : 30336. kBytes
grid : 89075. kBytes
one-center: 2395. kBytes
wavefun : 557652. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 91
(NGX = 96 NGY = 96 NGZ =280)
gives a total of 76531 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1025.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2650
Maximum index for augmentation-charges 1827 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.135
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.2368157E+04 (-0.7014207E+05)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.04565431
eigenvalues EBANDS = -31504.33976995
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2368.15678496 eV
energy without entropy = -2368.20243927 energy(sigma->0) = -2368.17200306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.8520013E+04 (-0.1459364E+05)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.03599474
eigenvalues EBANDS = -22984.24491409
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6151.85642185 eV
energy without entropy = 6151.89241659 energy(sigma->0) = 6151.86842010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.2250430E+02 (-0.3233901E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.02450003
eigenvalues EBANDS = -23006.76071299
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6129.35211766 eV
energy without entropy = 6129.37661768 energy(sigma->0) = 6129.36028433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.8898422E+03 (-0.1074578E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.02534952
eigenvalues EBANDS = -23896.65272819
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5239.50995200 eV
energy without entropy = 5239.48460249 energy(sigma->0) = 5239.50150216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.1301962E+04 (-0.1441736E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.00638944
eigenvalues EBANDS = -25198.58277471
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3937.54816652 eV
energy without entropy = 3937.55455596 energy(sigma->0) = 3937.55029634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.9056506E+02 (-0.2829503E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.05263850
eigenvalues EBANDS = -25289.10158786
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3846.98310432 eV
energy without entropy = 3847.03574282 energy(sigma->0) = 3847.00065049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.4896416E+03 (-0.1906525E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.04669975
eigenvalues EBANDS = -25778.84256055
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3357.34146988 eV
energy without entropy = 3357.29477013 energy(sigma->0) = 3357.32590329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.7272424E+03 (-0.2505563E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.05356959
eigenvalues EBANDS = -26506.09179089
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2630.09910937 eV
energy without entropy = 2630.04553979 energy(sigma->0) = 2630.08125285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 9481
total energy-change (2. order) : 0.1339199E+04 (-0.1268173E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.02862911
eigenvalues EBANDS = -25166.81065526
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3969.29804631 eV
energy without entropy = 3969.32667541 energy(sigma->0) = 3969.30758934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9669
total energy-change (2. order) :-0.3406269E+03 (-0.2150234E+03)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.01980481
eigenvalues EBANDS = -25507.48600212
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3628.67113337 eV
energy without entropy = 3628.65132856 energy(sigma->0) = 3628.66453177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9778
total energy-change (2. order) :-0.4702032E+02 (-0.8693671E+02)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.00100172
eigenvalues EBANDS = -25554.48551884
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3581.65081012 eV
energy without entropy = 3581.65181184 energy(sigma->0) = 3581.65114402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9811
total energy-change (2. order) :-0.5306128E+02 (-0.4780975E+02)
number of electron 1025.0000165 magnetization
augmentation part 297.7899355 magnetization
Broyden mixing:
rms(total) = 0.12722E+03 rms(broyden)= 0.12721E+03
rms(prec ) = 0.12805E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -480812.95836069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5008.36172620
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.02070512
eigenvalues EBANDS = -25607.52709497
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3528.58953059 eV
energy without entropy = 3528.61023571 energy(sigma->0) = 3528.59643229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 9660
total energy-change (2. order) :-0.5852111E+03 (-0.5554245E+03)
number of electron 1025.0000075 magnetization
augmentation part 237.0215583 magnetization
Broyden mixing:
rms(total) = 0.40663E+02 rms(broyden)= 0.40659E+02
rms(prec ) = 0.41881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
1.0419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -500761.92049559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5141.14794054
PAW double counting = 541846.26266420 -540599.75621897
entropy T*S EENTRO = 0.01742134
eigenvalues EBANDS = -6629.10283547
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2943.37847586 eV
energy without entropy = 2943.36105452 energy(sigma->0) = 2943.37266875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
eigenvalue-minimisations : 9468
total energy-change (2. order) : 0.1034493E+04 (-0.3066574E+03)
number of electron 1025.0000227 magnetization
augmentation part 259.7246384 magnetization
Broyden mixing:
rms(total) = 0.40160E+02 rms(broyden)= 0.40158E+02
rms(prec ) = 0.40832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9058
1.3313 0.4802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -489226.87173649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5135.68824421
PAW double counting = 770286.91461055 -768854.20801873
entropy T*S EENTRO = -0.01487863
eigenvalues EBANDS = -17310.36668110
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3977.87153963 eV
energy without entropy = 3977.88641825 energy(sigma->0) = 3977.87649917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
eigenvalue-minimisations : 9211
total energy-change (2. order) : 0.5284279E+03 (-0.1539771E+03)
number of electron 1025.0000276 magnetization
augmentation part 244.1183811 magnetization
Broyden mixing:
rms(total) = 0.16554E+02 rms(broyden)= 0.16550E+02
rms(prec ) = 0.17372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
1.2807 0.7797 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -487904.18512035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5163.31907397
PAW double counting = 873371.83002891 -871768.96573331
entropy T*S EENTRO = -0.00190010
eigenvalues EBANDS = -18302.42689336
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4506.29945557 eV
energy without entropy = 4506.30135567 energy(sigma->0) = 4506.30008893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9321
total energy-change (2. order) :-0.2074369E+03 (-0.1198062E+03)
number of electron 1025.0000133 magnetization
augmentation part 229.8745549 magnetization
Broyden mixing:
rms(total) = 0.13764E+02 rms(broyden)= 0.13762E+02
rms(prec ) = 0.15669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
1.3114 1.3114 0.4271 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -490245.45532057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5171.00186623
PAW double counting = 881567.29900377 -879791.16404348
entropy T*S EENTRO = -0.01707822
eigenvalues EBANDS = -16349.53184277
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4298.86258478 eV
energy without entropy = 4298.87966300 energy(sigma->0) = 4298.86827752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9284
total energy-change (2. order) :-0.1122764E+03 (-0.9324500E+02)
number of electron 1025.0000287 magnetization
augmentation part 247.5872710 magnetization
Broyden mixing:
rms(total) = 0.14750E+02 rms(broyden)= 0.14747E+02
rms(prec ) = 0.21213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7576
1.2845 1.2845 0.5562 0.4274 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -485755.60952258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5176.79689954
PAW double counting = 876551.17383501 -874548.80732197
entropy T*S EENTRO = -0.01376645
eigenvalues EBANDS = -21183.68395131
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4186.58617206 eV
energy without entropy = 4186.59993851 energy(sigma->0) = 4186.59076088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9255
total energy-change (2. order) : 0.2285302E+03 (-0.4441197E+02)
number of electron 1025.0000175 magnetization
augmentation part 219.8224273 magnetization
Broyden mixing:
rms(total) = 0.11801E+02 rms(broyden)= 0.11796E+02
rms(prec ) = 0.12992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
1.3609 1.3609 0.4767 0.4767 0.3507 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -488905.56311855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5180.53300557
PAW double counting = 885592.54634433 -883501.10036232
entropy T*S EENTRO = 0.01917717
eigenvalues EBANDS = -17898.04869359
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4415.11635242 eV
energy without entropy = 4415.09717525 energy(sigma->0) = 4415.10996003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
eigenvalue-minimisations : 9617
total energy-change (2. order) : 0.2030797E+02 (-0.4377350E+02)
number of electron 1025.0000212 magnetization
augmentation part 216.5022427 magnetization
Broyden mixing:
rms(total) = 0.10885E+02 rms(broyden)= 0.10883E+02
rms(prec ) = 0.11334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
1.3625 1.3625 0.5233 0.4316 0.2881 0.1748 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 396838.46226396
-Hartree energ DENC = -487971.52407205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5183.26691373
PAW double counting = 886170.42024565 -883947.83448061
entropy T*S EENTRO = -0.03816364
eigenvalues EBANDS = -18945.59611865
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4435.42432425 eV
energy without entropy = 4435.46248789 energy(sigma->0) = 4435.43704547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| LAPACK: Routine ZPOTRF failed! 615 4 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------