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 04:00:07
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- 9 0.69 98 1.26 44 1.49 55 2.12 108 2.12 72 2.12 96 2.12 57 2.12
60 2.12 65 2.24 3 2.43 11 2.46 94 2.58 54 3.00 18 3.00 42 3.00
2 0.202 0.900 0.372- 16 0.48 56 0.64 59 0.93 104 1.06 58 1.34 38 1.44 65 1.73 11 1.75
14 1.87 69 1.89 77 1.94 92 1.95 57 1.97 62 2.03 35 2.05 5 2.34
3 0.017 0.829 0.316- 5 1.24 13 1.31 108 1.52 50 1.52 69 1.54 106 1.70 52 1.72 62 1.75
95 1.97 104 1.97 38 2.20 39 2.28 72 2.31 2 2.37 59 2.38 1 2.43
4 0.239 0.239 0.359- 124 1.12 64 1.37 11 1.58 65 1.59 58 1.89 60 2.12 75 2.12 57 2.12
81 2.12 63 2.12 98 2.20 44 2.25 56 2.59 15 2.89 16 3.00 10 3.00
5 0.975 0.783 0.356- 62 0.67 69 0.96 3 1.24 52 1.28 38 1.46 95 1.49 106 1.51 104 1.62
50 1.85 59 1.88 46 1.99 80 2.01 105 2.16 14 2.23 13 2.24 2 2.34
6 0.239 0.239 0.206- 60 2.12 55 2.12 73 2.12 61 2.12 79 2.12 44 2.18 83 2.56 9 2.60
8 2.88 19 3.00 1 3.00 25 3.00 7 3.00 18 3.00 12 3.00 42 3.00
7 0.072 0.406 0.283- 141 0.68 128 1.31 15 1.84 71 1.86 100 1.97 124 2.11 61 2.12 102 2.12
66 2.12 96 2.12 63 2.12 60 2.12 44 2.13 8 2.23 9 2.42 50 2.49
8 0.997 0.449 0.208- 61 0.78 48 1.38 141 1.59 42 2.06 7 2.23 97 2.36 12 2.44 102 2.51
6 2.88 43 3.15 9 3.35 13 3.41
9 0.058 0.140 0.272- 1 0.69 44 1.25 98 1.62 96 1.66 60 1.88 55 1.92 7 2.42 42 2.45
57 2.50 108 2.53 100 2.58 6 2.60 65 2.62 11 2.84 40 2.92 37 2.95
10 0.239 0.573 0.359- 70 0.82 14 1.17 71 1.53 89 1.57 15 1.61 35 1.66 64 1.71 144 2.05
63 2.12 81 2.12 66 2.12 69 2.12 87 2.12 104 2.19 50 2.22 33 2.75
11 0.262 0.069 0.347- 65 0.99 58 1.16 56 1.28 75 1.34 98 1.37 16 1.52 4 1.58 57 1.74
2 1.75 19 2.20 44 2.26 72 2.31 60 2.35 1 2.46 77 2.48 92 2.56
12 0.239 0.573 0.206- 135 1.60 66 2.12 79 2.12 61 2.12 85 2.12 67 2.12 33 2.12 8 2.44
25 3.00 7 3.00 31 3.00 13 3.00 6 3.00 30 3.00 48 3.00 18 3.00
13 0.072 0.739 0.283- 50 0.97 3 1.31 128 1.79 106 1.91 71 2.09 67 2.12 102 2.12 108 2.12
69 2.12 66 2.12 72 2.12 5 2.24 70 2.34 15 2.58 104 2.60 14 2.72
14 0.202 0.692 0.370- 70 0.78 104 1.05 10 1.17 69 1.27 35 1.37 59 1.53 89 1.87 2 1.87
87 1.91 71 1.92 62 1.95 16 1.98 38 2.04 50 2.05 15 2.12 5 2.23
15 0.081 0.512 0.340- 71 0.53 63 1.11 128 1.28 10 1.61 50 1.64 46 1.76 70 1.79 7 1.84
124 1.86 64 2.00 69 2.12 14 2.12 66 2.18 106 2.22 102 2.29 100 2.33
16 0.239 0.906 0.359- 2 0.48 56 0.61 104 1.34 59 1.37 58 1.47 11 1.52 65 1.75 35 1.82
38 1.90 77 1.92 14 1.98 57 2.12 75 2.12 72 2.12 87 2.12 69 2.12
17 0.035 0.588 0.643- 41 1.62 110 2.06
18 0.239 0.906 0.206- 21 1.94 72 2.12 55 2.12 73 2.12 67 2.12 85 2.12 1 3.00 19 3.00
31 3.00 13 3.00 6 3.00 54 3.00 36 3.00 12 3.00 9 3.23 44 3.38
19 0.406 0.073 0.283- 83 1.06 21 1.77 98 1.92 73 2.12 90 2.12 72 2.12 78 2.12 75 2.12
60 2.12 11 2.20 44 2.30 20 2.86 45 2.87 36 3.00 18 3.00 24 3.00
20 0.716 0.005 0.288- 86 0.55 37 0.66 39 1.14 45 1.36 90 1.57 108 1.93 93 2.08 91 2.35
94 2.36 49 2.40 95 2.40 78 2.48 32 2.49 34 2.52 149 2.57 36 2.75
21 0.393 0.895 0.256- 72 1.58 31 1.60 19 1.77 90 1.79 18 1.94 85 1.96 73 2.10 36 2.11
35 2.91 20 3.20 16 3.20 11 3.20 33 3.24 13 3.30 34 3.30 1 3.38
22 0.572 0.239 0.359- 82 1.56 154 1.59 145 1.70 76 1.80 45 1.96 75 2.12 81 2.12 78 2.12
93 2.12 99 2.12 149 2.31 23 2.50 32 2.72 34 3.00 28 3.00 4 3.00
23 0.521 0.472 0.314- 82 0.98 154 1.24 84 1.32 25 1.46 144 1.56 28 1.63 81 1.74 33 1.93
88 2.15 26 2.18 43 2.22 78 2.31 99 2.42 22 2.50 89 2.57 31 2.75
24 0.572 0.239 0.206- 26 1.85 78 2.12 73 2.12 79 2.12 91 2.12 97 2.12 83 2.33 19 3.00
25 3.00 37 3.00 43 3.00 36 3.00 30 3.00 6 3.00 42 3.00 20 3.35
25 0.406 0.406 0.283- 33 1.30 23 1.46 82 1.63 83 2.01 154 2.02 26 2.03 79 2.12 84 2.12
66 2.12 78 2.12 81 2.12 60 2.12 44 2.76 30 3.00 12 3.00 24 3.00
26 0.588 0.416 0.240- 97 1.65 30 1.69 43 1.81 84 1.85 24 1.85 79 1.89 78 1.99 25 2.03
23 2.18 154 2.22 33 2.42 82 2.50 48 3.32 42 3.40 49 3.42 45 3.48
27 0.377 0.211 0.082-
28 0.572 0.573 0.359- 144 0.95 23 1.63 88 1.70 89 1.77 82 2.09 81 2.12 99 2.12 87 2.12
84 2.12 105 2.12 151 2.24 154 2.26 80 2.30 51 2.32 35 2.70 25 3.00
29 0.116 0.233 0.841-
30 0.572 0.573 0.206- 26 1.69 84 2.12 79 2.12 97 2.12 85 2.12 103 2.12 33 2.57 25 3.00
43 3.00 31 3.00 49 3.00 24 3.00 12 3.00 48 3.00 36 3.00 23 3.14
31 0.406 0.739 0.283- 21 1.60 88 1.61 35 1.82 33 1.87 85 2.12 84 2.12 90 2.12 87 2.12
66 2.12 72 2.12 70 2.54 23 2.75 30 3.00 36 3.00 12 3.00 18 3.00
32 0.591 0.938 0.365- 34 0.37 76 1.08 151 1.19 93 1.81 149 1.94 75 2.06 105 2.24 77 2.29
95 2.30 90 2.30 39 2.32 45 2.43 87 2.45 88 2.47 20 2.49 22 2.72
33 0.367 0.539 0.270- 66 1.24 25 1.30 31 1.87 84 1.91 23 1.93 12 2.12 79 2.16 26 2.42
85 2.55 30 2.57 82 2.59 88 2.59 35 2.68 10 2.75 7 2.93 50 3.10
34 0.572 0.906 0.359- 32 0.37 151 0.88 76 1.40 75 2.12 93 2.12 87 2.12 90 2.12 105 2.12
88 2.12 77 2.25 149 2.28 39 2.34 95 2.34 20 2.52 86 2.61 45 2.63
35 0.322 0.729 0.343- 87 0.89 70 1.14 14 1.37 89 1.59 10 1.66 16 1.82 31 1.82 104 1.86
144 1.95 2 2.05 88 2.13 151 2.21 69 2.29 66 2.30 59 2.31 56 2.31
36 0.572 0.906 0.206- 21 2.11 90 2.12 73 2.12 91 2.12 85 2.12 103 2.12 86 2.44 20 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- 20 0.66 45 1.09 86 1.12 39 1.62 91 2.12 90 2.12 108 2.12 93 2.12
96 2.12 78 2.12 94 2.33 32 2.90 9 2.95 36 3.00 54 3.00 24 3.00
38 0.062 0.857 0.393- 59 0.76 62 0.91 104 1.12 69 1.41 2 1.44 5 1.46 92 1.50 52 1.75
132 1.84 16 1.90 56 1.95 14 2.04 58 2.05 57 2.15 3 2.20 65 2.40
39 0.781 0.918 0.309- 86 1.04 20 1.14 95 1.33 108 1.34 37 1.62 52 1.80 49 1.80 94 1.92
93 2.01 90 2.01 45 2.04 105 2.16 3 2.28 32 2.32 34 2.34 149 2.35
40 0.906 0.239 0.359- 100 1.32 94 1.74 149 2.08 57 2.12 63 2.12 96 2.12 93 2.12 99 2.12
45 2.40 9 2.92 15 2.97 52 3.00 46 3.00 4 3.00 1 3.00 7 3.00
41 0.910 0.478 0.621- 17 1.62 110 1.79 113 2.03
42 0.906 0.239 0.206- 8 2.06 96 2.12 55 2.12 61 2.12 91 2.12 97 2.12 9 2.45 1 3.00
7 3.00 37 3.00 43 3.00 54 3.00 6 3.00 48 3.00 24 3.00 44 3.26
43 0.739 0.406 0.283- 154 1.65 26 1.81 100 1.97 97 2.12 102 2.12 84 2.12 99 2.12 96 2.12
78 2.12 23 2.22 82 2.31 45 2.67 48 3.00 30 3.00 42 3.00 24 3.00
44 0.182 0.197 0.281- 60 0.64 98 1.23 9 1.25 1 1.49 7 2.13 6 2.18 83 2.21 4 2.25
11 2.26 19 2.30 65 2.39 96 2.52 55 2.56 57 2.62 25 2.76 42 3.26
45 0.703 0.130 0.315- 37 1.09 93 1.36 20 1.36 78 1.78 149 1.86 86 1.91 22 1.96 39 2.04
94 2.04 76 2.21 96 2.26 154 2.27 40 2.40 32 2.43 90 2.50 100 2.57
46 0.906 0.573 0.359- 106 1.42 80 1.69 15 1.76 71 1.95 5 1.99 63 2.12 99 2.12 69 2.12
102 2.12 105 2.12 51 2.16 62 2.19 50 2.21 100 2.42 95 2.59 3 2.79
47 0.402 0.864 0.549- 148 0.70 119 2.10
48 0.906 0.573 0.206- 8 1.38 142 1.53 102 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 12 3.00 42 3.00 30 3.00 54 3.00 26 3.32
49 0.739 0.739 0.283- 39 1.80 86 1.91 106 1.91 88 2.01 103 2.12 105 2.12 102 2.12 84 2.12
90 2.12 108 2.12 95 2.20 20 2.40 3 2.78 5 2.96 30 3.00 48 3.00
50 0.072 0.670 0.310- 13 0.97 71 1.17 128 1.20 69 1.51 3 1.52 106 1.53 15 1.64 70 1.68
5 1.85 102 1.89 66 1.89 14 2.05 104 2.17 46 2.21 10 2.22 62 2.23
51 0.752 0.558 0.419- 107 1.56 80 1.67 99 2.15 46 2.16 28 2.32 105 2.33 5 3.34
52 0.906 0.906 0.359- 95 0.96 5 1.28 94 1.32 62 1.50 3 1.72 38 1.75 39 1.80 132 1.91
149 2.05 57 2.12 93 2.12 69 2.12 108 2.12 105 2.12 92 2.20 80 2.24
53 0.007 0.449 0.022-
54 0.906 0.906 0.206- 108 2.12 55 2.12 91 2.12 67 2.12 103 2.12 20 2.97 1 3.00 37 3.00
13 3.00 49 3.00 42 3.00 18 3.00 36 3.00 48 3.00 39 3.06 9 3.10
55 0.072 0.073 0.206- 9 1.92 1 2.12 54 2.12 18 2.12 42 2.12 6 2.12 44 2.56
56 0.247 0.955 0.374- 16 0.61 2 0.64 58 1.01 11 1.28 65 1.46 59 1.47 77 1.61 104 1.69
38 1.95 35 2.31 14 2.40 4 2.59
57 0.072 0.073 0.359- 65 0.78 58 1.15 92 1.49 94 1.73 11 1.74 2 1.97 52 2.12 16 2.12
40 2.12 1 2.12 4 2.12 38 2.15 9 2.50 3 2.56 44 2.62
58 0.182 0.046 0.379- 65 0.69 56 1.01 57 1.15 11 1.16 2 1.34 92 1.41 16 1.47 4 1.89
38 2.05
59 0.144 0.839 0.391- 104 0.66 38 0.76 2 0.93 62 1.36 16 1.37 69 1.41 56 1.47 14 1.53
5 1.88 35 2.31 3 2.38 52 2.39 11 2.63
60 0.239 0.239 0.283- 44 0.64 98 1.59 83 1.78 9 1.88 6 2.12 4 2.12 19 2.12 1 2.12
25 2.12 7 2.12 11 2.35
61 0.072 0.406 0.206- 8 0.78 7 2.12 48 2.12 12 2.12 42 2.12 6 2.12
62 0.008 0.787 0.377- 5 0.67 69 0.87 38 0.91 104 1.27 59 1.36 52 1.50 3 1.75 14 1.95
2 2.03 46 2.19 50 2.23 16 2.39
63 0.072 0.406 0.359- 124 1.08 15 1.11 64 1.51 71 1.62 46 2.12 10 2.12 40 2.12 7 2.12
4 2.12
64 0.234 0.387 0.372- 124 1.17 4 1.37 63 1.51 81 1.59 10 1.71 15 2.00
65 0.158 0.083 0.359- 58 0.69 57 0.78 11 0.99 56 1.46 4 1.59 98 1.63 2 1.73 16 1.75
92 1.77 1 2.24 44 2.39 38 2.40 9 2.62
66 0.239 0.573 0.283- 33 1.24 71 1.78 50 1.89 12 2.12 25 2.12 7 2.12 10 2.12 31 2.12
13 2.12 15 2.18 35 2.30
67 0.072 0.739 0.206- 13 2.12 48 2.12 54 2.12 12 2.12 18 2.12
68 0.406 0.610 0.449-
69 0.072 0.739 0.359- 62 0.87 104 0.91 5 0.96 14 1.27 59 1.41 38 1.41 50 1.51 3 1.54
70 1.59 2 1.89 15 2.12 46 2.12 52 2.12 13 2.12 10 2.12 16 2.12
70 0.221 0.653 0.346- 14 0.78 10 0.82 35 1.14 71 1.48 69 1.59 104 1.61 50 1.68 15 1.79
16 2.32 13 2.34 2 2.35 5 2.52 31 2.54 3 2.57
71 0.100 0.556 0.328- 15 0.53 128 1.01 50 1.17 70 1.48 10 1.53 63 1.62 66 1.78 7 1.86
14 1.92 46 1.95 13 2.09 5 2.45 35 2.56 3 2.59
72 0.239 0.906 0.283- 21 1.58 98 1.66 18 2.12 1 2.12 19 2.12 16 2.12 31 2.12 13 2.12
3 2.31 11 2.31 35 2.42 2 2.49
73 0.406 0.073 0.206- 21 2.10 19 2.12 36 2.12 18 2.12 24 2.12 6 2.12
74 0.939 0.113 0.476- 101 1.42
75 0.406 0.073 0.359- 11 1.34 76 1.67 32 2.06 34 2.12 16 2.12 22 2.12 19 2.12 4 2.12
2 2.43
76 0.580 0.050 0.379- 32 1.08 34 1.40 93 1.55 149 1.61 75 1.67 22 1.80 45 2.21
77 0.380 0.919 0.411- 56 1.61 16 1.92 2 1.94 34 2.25 32 2.29 11 2.48 35 2.60
78 0.572 0.239 0.283- 83 1.42 154 1.46 82 1.74 45 1.78 26 1.99 24 2.12 19 2.12 25 2.12
22 2.12 37 2.12 43 2.12 23 2.31 20 2.48
79 0.406 0.406 0.206- 26 1.89 25 2.12 30 2.12 12 2.12 24 2.12 6 2.12 33 2.16
80 0.784 0.699 0.381- 105 0.82 95 1.65 51 1.67 46 1.69 5 2.01 52 2.24 28 2.30
81 0.406 0.406 0.359- 82 1.43 64 1.59 23 1.74 28 2.12 10 2.12 22 2.12 25 2.12 4 2.12
82 0.523 0.370 0.326- 154 0.72 23 0.98 81 1.43 22 1.56 25 1.63 78 1.74 28 2.09 43 2.31
26 2.50 33 2.59
83 0.427 0.185 0.274- 19 1.06 78 1.42 60 1.78 25 2.01 44 2.21 24 2.33 6 2.56
84 0.572 0.573 0.283- 23 1.32 88 1.59 26 1.85 33 1.91 30 2.12 25 2.12 43 2.12 31 2.12
28 2.12 49 2.12
85 0.406 0.739 0.206- 21 1.96 31 2.12 30 2.12 36 2.12 12 2.12 18 2.12 33 2.55
86 0.719 0.950 0.279- 20 0.55 39 1.04 37 1.12 90 1.38 108 1.73 49 1.91 45 1.91 36 2.44
34 2.61
87 0.406 0.739 0.359- 35 0.89 89 1.24 151 1.40 88 1.72 14 1.91 28 2.12 34 2.12 31 2.12
10 2.12 16 2.12 2 2.36 32 2.45
88 0.545 0.710 0.318- 84 1.59 31 1.61 151 1.68 28 1.70 87 1.72 49 2.01 34 2.12 35 2.13
23 2.15 32 2.47 33 2.59
89 0.393 0.620 0.381- 144 1.06 87 1.24 10 1.57 35 1.59 28 1.77 14 1.87 23 2.57
90 0.572 0.906 0.283- 86 1.38 20 1.57 21 1.79 39 2.01 36 2.12 19 2.12 37 2.12 31 2.12
34 2.12 49 2.12 32 2.30 45 2.50
91 0.739 0.073 0.206- 37 2.12 36 2.12 54 2.12 42 2.12 24 2.12 20 2.35
92 0.060 0.015 0.410- 58 1.41 57 1.49 38 1.50 65 1.77 2 1.95 52 2.20 16 2.34 11 2.56
93 0.739 0.073 0.359- 149 0.52 94 1.32 45 1.36 76 1.55 32 1.81 39 2.01 20 2.08 52 2.12
34 2.12 37 2.12 40 2.12 22 2.12
94 0.883 0.049 0.352- 52 1.32 93 1.32 149 1.33 57 1.73 40 1.74 39 1.92 45 2.04 37 2.33
20 2.36 3 2.53 5 2.54 1 2.58 38 2.62
95 0.824 0.847 0.349- 52 0.96 105 1.27 39 1.33 5 1.49 80 1.65 3 1.97 49 2.20 32 2.30
34 2.34 20 2.40 38 2.48 46 2.59
96 0.906 0.239 0.283- 100 1.35 9 1.66 42 2.12 1 2.12 7 2.12 40 2.12 37 2.12 43 2.12
45 2.26 44 2.52
97 0.739 0.406 0.206- 26 1.65 43 2.12 30 2.12 48 2.12 24 2.12 42 2.12 8 2.36
98 0.201 0.077 0.302- 44 1.23 1 1.26 11 1.37 60 1.59 9 1.62 65 1.63 72 1.66 19 1.92
4 2.20 16 2.24 2 2.51
99 0.739 0.406 0.359- 154 1.77 46 2.12 28 2.12 43 2.12 40 2.12 22 2.12 51 2.15 23 2.42
100 0.906 0.330 0.322- 40 1.32 96 1.35 7 1.97 43 1.97 15 2.33 46 2.42 45 2.57 9 2.58
101 0.802 0.083 0.453- 74 1.42
102 0.906 0.573 0.283- 106 1.39 50 1.89 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12
15 2.29 8 2.51
103 0.739 0.739 0.206- 49 2.12 48 2.12 30 2.12 36 2.12 54 2.12
104 0.148 0.795 0.372- 59 0.66 69 0.91 14 1.05 2 1.06 38 1.12 62 1.27 16 1.34 70 1.61
5 1.62 56 1.69 35 1.86 3 1.97 50 2.17 10 2.19 52 2.42 13 2.60
105 0.739 0.739 0.359- 80 0.82 95 1.27 49 2.12 46 2.12 28 2.12 34 2.12 52 2.12 39 2.16
5 2.16 32 2.24 51 2.33
106 0.906 0.676 0.320- 102 1.39 46 1.42 5 1.51 50 1.53 3 1.70 13 1.91 49 1.91 15 2.22
52 2.34 39 2.47
107 0.853 0.493 0.460- 51 1.56
108 0.906 0.906 0.283- 39 1.34 3 1.52 86 1.73 20 1.93 54 2.12 1 2.12 37 2.12 13 2.12
52 2.12 49 2.12 5 2.39 9 2.53
109 0.045 0.055 0.652-
110 0.085 0.404 0.602- 113 1.45 41 1.79 17 2.06
111 0.795 0.425 0.751-
112 0.490 0.408 0.501-
113 0.004 0.274 0.617- 110 1.45 41 2.03
114 0.102 0.564 0.781-
115 0.888 0.274 0.707-
116 0.540 0.222 0.760-
117 0.122 0.874 0.798-
118 0.022 0.160 0.522-
119 0.603 0.829 0.513- 47 2.10
120 0.306 0.963 0.990-
121 0.392 0.770 0.685-
122 0.692 0.643 0.768-
123 0.306 0.403 0.567-
124 0.149 0.320 0.349- 63 1.08 4 1.12 64 1.17 15 1.86 7 2.11
125 0.102 0.868 0.996-
126 0.635 0.092 0.056-
127 0.515 0.326 0.932-
128 0.053 0.545 0.296- 71 1.01 50 1.20 15 1.28 7 1.31 13 1.79
129 0.831 0.116 0.741-
130 0.374 0.889 0.955-
131 0.793 0.901 0.641-
132 0.909 0.940 0.428- 38 1.84 52 1.91
133 0.672 0.240 0.883-
134 0.423 0.031 0.719-
135 0.156 0.539 0.156- 12 1.60
136 0.662 0.087 0.658-
137 0.523 0.798 0.721-
138 0.693 0.572 0.917-
139 0.463 0.462 0.936-
140 0.409 0.948 0.066-
141 0.030 0.414 0.263- 7 0.68 8 1.59
142 0.788 0.613 0.169- 48 1.53
143 0.847 0.503 0.844-
144 0.467 0.574 0.356- 28 0.95 89 1.06 23 1.56 35 1.95 10 2.05
145 0.661 0.312 0.408- 22 1.70
146 0.434 0.458 0.731-
147 0.535 0.348 0.016-
148 0.360 0.810 0.536- 47 0.70
149 0.758 0.070 0.377- 93 0.52 94 1.33 76 1.61 45 1.86 32 1.94 52 2.05 40 2.08 34 2.28
22 2.31 39 2.35 20 2.57
150 0.263 0.938 0.872-
151 0.538 0.818 0.367- 34 0.88 32 1.19 87 1.40 88 1.68 35 2.21 28 2.24
152 0.430 0.698 0.068-
153 0.125 0.437 0.933-
154 0.597 0.358 0.318- 82 0.72 23 1.24 78 1.46 22 1.59 43 1.65 99 1.77 25 2.02 26 2.22
28 2.26 45 2.27
-----------------------------------------------------------------------------
| |
| 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
0.201791170 0.900236030 0.371800170
0.016761960 0.828655260 0.315780460
0.239102840 0.239386200 0.359423210
0.975026550 0.782522300 0.355812240
0.239102840 0.239386200 0.206445540
0.072436170 0.406052870 0.282934370
0.997433940 0.449302890 0.207552190
0.058014480 0.139995820 0.272175580
0.239102840 0.572719530 0.359423210
0.261509080 0.069037490 0.346950940
0.239102840 0.572719530 0.206445540
0.072436170 0.739386200 0.282934370
0.201582520 0.692082880 0.370430790
0.081492860 0.512487290 0.339552030
0.239102840 0.906052870 0.359423210
0.034563360 0.588242360 0.643355830
0.239102840 0.906052870 0.206445540
0.405769510 0.072719530 0.282934370
0.715718730 0.004697090 0.288041850
0.392941360 0.895434910 0.255576520
0.572436170 0.239386200 0.359423210
0.520722000 0.472271670 0.313506510
0.572436170 0.239386200 0.206445540
0.405769510 0.406052870 0.282934370
0.588032610 0.416241810 0.240052130
0.377383010 0.210803120 0.082150040
0.572436170 0.572719530 0.359423210
0.115706230 0.232632190 0.840569180
0.572436170 0.572719530 0.206445540
0.405769510 0.739386200 0.282934370
0.590681540 0.938285740 0.365084200
0.366588670 0.538729650 0.269932730
0.572436170 0.906052870 0.359423210
0.321691120 0.729010880 0.342724540
0.572436170 0.906052870 0.206445540
0.739102840 0.072719530 0.282934370
0.062343240 0.857115120 0.393082560
0.780597030 0.917588100 0.309052370
0.905769510 0.239386200 0.359423210
0.909569630 0.478374550 0.620702230
0.905769510 0.239386200 0.206445540
0.739102840 0.406052870 0.282934370
0.182090840 0.196881920 0.281495290
0.703465990 0.129535960 0.315479360
0.905769510 0.572719530 0.359423210
0.401758450 0.863972910 0.548862860
0.905769510 0.572719530 0.206445540
0.739102840 0.739386200 0.282934370
0.072371570 0.669948320 0.309793110
0.752421140 0.557884230 0.419160600
0.905769510 0.906052870 0.359423210
0.006605220 0.448988510 0.021874580
0.905769510 0.906052870 0.206445540
0.072436170 0.072719530 0.206445540
0.246709050 0.954788960 0.374338620
0.072436170 0.072719530 0.359423210
0.182107500 0.046006430 0.379218210
0.144021690 0.838613550 0.390965720
0.239102840 0.239386200 0.282934370
0.072436170 0.406052870 0.206445540
0.008097840 0.786850900 0.377378590
0.072436170 0.406052870 0.359423210
0.234324140 0.386537860 0.372390950
0.158180280 0.082873680 0.358897830
0.239102840 0.572719530 0.282934370
0.072436170 0.739386200 0.206445540
0.405901250 0.609526900 0.448832570
0.072436170 0.739386200 0.359423210
0.221007620 0.652541150 0.346008650
0.100089100 0.555941250 0.328409310
0.239102840 0.906052870 0.282934370
0.405769510 0.072719530 0.206445540
0.939483310 0.113458650 0.476035720
0.405769510 0.072719530 0.359423210
0.579957670 0.049531960 0.379251800
0.379716300 0.918704900 0.411160410
0.572436170 0.239386200 0.282934370
0.405769510 0.406052870 0.206445540
0.783889660 0.699365470 0.381439360
0.405769510 0.406052870 0.359423210
0.522514170 0.370259260 0.326233430
0.426790600 0.185325540 0.273598610
0.572436170 0.572719530 0.282934370
0.405769510 0.739386200 0.206445540
0.718753550 0.949887520 0.279334370
0.405769510 0.739386200 0.359423210
0.545192930 0.709536130 0.317968250
0.392987220 0.619556320 0.381188440
0.572436170 0.906052870 0.282934370
0.739102840 0.072719530 0.206445540
0.060398550 0.015165330 0.409751550
0.739102840 0.072719530 0.359423210
0.882507390 0.048749980 0.352321050
0.823850390 0.846591670 0.348549280
0.905769510 0.239386200 0.282934370
0.739102840 0.406052870 0.206445540
0.200572970 0.076577380 0.301668000
0.739102840 0.406052870 0.359423210
0.906068330 0.329631430 0.321673970
0.801781770 0.083282460 0.452936290
0.905769510 0.572719530 0.282934370
0.739102840 0.739386200 0.206445540
0.147850870 0.795108870 0.371835830
0.739102840 0.739386200 0.359423210
0.906113340 0.675767580 0.320394590
0.853155810 0.493177820 0.459993010
0.905769510 0.906052870 0.282934370
0.044702580 0.055303030 0.651998550
0.084776570 0.404480610 0.601871880
0.794542470 0.425360080 0.751424420
0.489904570 0.408051740 0.501417470
0.004406850 0.273858190 0.617480700
0.102332630 0.563949650 0.780741940
0.887583200 0.273980660 0.706532650
0.539614670 0.222165130 0.760446440
0.122049550 0.873824790 0.797813530
0.021951720 0.160044900 0.522352050
0.603360050 0.828854280 0.512766520
0.306133600 0.962801080 0.989619450
0.392028390 0.769611470 0.685485650
0.691527060 0.642728590 0.768026320
0.306240560 0.402609790 0.566843010
0.149493570 0.319604790 0.349143600
0.102371230 0.867686700 0.995789370
0.635288860 0.091534570 0.055992970
0.515482920 0.325680360 0.931964320
0.053091420 0.544926630 0.295648270
0.831272050 0.116081770 0.740617440
0.373627680 0.888668760 0.954559820
0.792923940 0.901169910 0.641415240
0.908598040 0.940486960 0.427501890
0.672345950 0.240207770 0.882881060
0.423499350 0.031380040 0.718706870
0.155877020 0.538886440 0.156487280
0.662299410 0.087102230 0.658426300
0.522832500 0.798335500 0.720885290
0.692521040 0.572368890 0.916955000
0.463484840 0.461884690 0.935847970
0.409140620 0.948137080 0.066407200
0.030310830 0.414360610 0.262721680
0.787687210 0.612769130 0.168811760
0.846765290 0.503341700 0.843683740
0.467161450 0.573879880 0.355569680
0.660975200 0.312252630 0.408254350
0.433739680 0.458474520 0.731213070
0.535405790 0.347546480 0.015561920
0.360273910 0.810449400 0.536491320
0.757581600 0.070091150 0.377336690
0.263113230 0.938033790 0.872237340
0.537973290 0.817676450 0.367329800
0.429921120 0.697609630 0.068238140
0.124653430 0.437077990 0.932680260
0.597496800 0.358374950 0.317737940
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
0.20179117 0.90023603 0.37180017
0.01676196 0.82865526 0.31578046
0.23910284 0.23938620 0.35942321
0.97502655 0.78252230 0.35581224
0.23910284 0.23938620 0.20644554
0.07243617 0.40605287 0.28293437
0.99743394 0.44930289 0.20755219
0.05801448 0.13999582 0.27217558
0.23910284 0.57271953 0.35942321
0.26150908 0.06903749 0.34695094
0.23910284 0.57271953 0.20644554
0.07243617 0.73938620 0.28293437
0.20158252 0.69208288 0.37043079
0.08149286 0.51248729 0.33955203
0.23910284 0.90605287 0.35942321
0.03456336 0.58824236 0.64335583
0.23910284 0.90605287 0.20644554
0.40576951 0.07271953 0.28293437
0.71571873 0.00469709 0.28804185
0.39294136 0.89543491 0.25557652
0.57243617 0.23938620 0.35942321
0.52072200 0.47227167 0.31350651
0.57243617 0.23938620 0.20644554
0.40576951 0.40605287 0.28293437
0.58803261 0.41624181 0.24005213
0.37738301 0.21080312 0.08215004
0.57243617 0.57271953 0.35942321
0.11570623 0.23263219 0.84056918
0.57243617 0.57271953 0.20644554
0.40576951 0.73938620 0.28293437
0.59068154 0.93828574 0.36508420
0.36658867 0.53872965 0.26993273
0.57243617 0.90605287 0.35942321
0.32169112 0.72901088 0.34272454
0.57243617 0.90605287 0.20644554
0.73910284 0.07271953 0.28293437
0.06234324 0.85711512 0.39308256
0.78059703 0.91758810 0.30905237
0.90576951 0.23938620 0.35942321
0.90956963 0.47837455 0.62070223
0.90576951 0.23938620 0.20644554
0.73910284 0.40605287 0.28293437
0.18209084 0.19688192 0.28149529
0.70346599 0.12953596 0.31547936
0.90576951 0.57271953 0.35942321
0.40175845 0.86397291 0.54886286
0.90576951 0.57271953 0.20644554
0.73910284 0.73938620 0.28293437
0.07237157 0.66994832 0.30979311
0.75242114 0.55788423 0.41916060
0.90576951 0.90605287 0.35942321
0.00660522 0.44898851 0.02187458
0.90576951 0.90605287 0.20644554
0.07243617 0.07271953 0.20644554
0.24670905 0.95478896 0.37433862
0.07243617 0.07271953 0.35942321
0.18210750 0.04600643 0.37921821
0.14402169 0.83861355 0.39096572
0.23910284 0.23938620 0.28293437
0.07243617 0.40605287 0.20644554
0.00809784 0.78685090 0.37737859
0.07243617 0.40605287 0.35942321
0.23432414 0.38653786 0.37239095
0.15818028 0.08287368 0.35889783
0.23910284 0.57271953 0.28293437
0.07243617 0.73938620 0.20644554
0.40590125 0.60952690 0.44883257
0.07243617 0.73938620 0.35942321
0.22100762 0.65254115 0.34600865
0.10008910 0.55594125 0.32840931
0.23910284 0.90605287 0.28293437
0.40576951 0.07271953 0.20644554
0.93948331 0.11345865 0.47603572
0.40576951 0.07271953 0.35942321
0.57995767 0.04953196 0.37925180
0.37971630 0.91870490 0.41116041
0.57243617 0.23938620 0.28293437
0.40576951 0.40605287 0.20644554
0.78388966 0.69936547 0.38143936
0.40576951 0.40605287 0.35942321
0.52251417 0.37025926 0.32623343
0.42679060 0.18532554 0.27359861
0.57243617 0.57271953 0.28293437
0.40576951 0.73938620 0.20644554
0.71875355 0.94988752 0.27933437
0.40576951 0.73938620 0.35942321
0.54519293 0.70953613 0.31796825
0.39298722 0.61955632 0.38118844
0.57243617 0.90605287 0.28293437
0.73910284 0.07271953 0.20644554
0.06039855 0.01516533 0.40975155
0.73910284 0.07271953 0.35942321
0.88250739 0.04874998 0.35232105
0.82385039 0.84659167 0.34854928
0.90576951 0.23938620 0.28293437
0.73910284 0.40605287 0.20644554
0.20057297 0.07657738 0.30166800
0.73910284 0.40605287 0.35942321
0.90606833 0.32963143 0.32167397
0.80178177 0.08328246 0.45293629
0.90576951 0.57271953 0.28293437
0.73910284 0.73938620 0.20644554
0.14785087 0.79510887 0.37183583
0.73910284 0.73938620 0.35942321
0.90611334 0.67576758 0.32039459
0.85315581 0.49317782 0.45999301
0.90576951 0.90605287 0.28293437
0.04470258 0.05530303 0.65199855
0.08477657 0.40448061 0.60187188
0.79454247 0.42536008 0.75142442
0.48990457 0.40805174 0.50141747
0.00440685 0.27385819 0.61748070
0.10233263 0.56394965 0.78074194
0.88758320 0.27398066 0.70653265
0.53961467 0.22216513 0.76044644
0.12204955 0.87382479 0.79781353
0.02195172 0.16004490 0.52235205
0.60336005 0.82885428 0.51276652
0.30613360 0.96280108 0.98961945
0.39202839 0.76961147 0.68548565
0.69152706 0.64272859 0.76802632
0.30624056 0.40260979 0.56684301
0.14949357 0.31960479 0.34914360
0.10237123 0.86768670 0.99578937
0.63528886 0.09153457 0.05599297
0.51548292 0.32568036 0.93196432
0.05309142 0.54492663 0.29564827
0.83127205 0.11608177 0.74061744
0.37362768 0.88866876 0.95455982
0.79292394 0.90116991 0.64141524
0.90859804 0.94048696 0.42750189
0.67234595 0.24020777 0.88288106
0.42349935 0.03138004 0.71870687
0.15587702 0.53888644 0.15648728
0.66229941 0.08710223 0.65842630
0.52283250 0.79833550 0.72088529
0.69252104 0.57236889 0.91695500
0.46348484 0.46188469 0.93584797
0.40914062 0.94813708 0.06640720
0.03031083 0.41436061 0.26272168
0.78768721 0.61276913 0.16881176
0.84676529 0.50334170 0.84368374
0.46716145 0.57387988 0.35556968
0.66097520 0.31225263 0.40825435
0.43373968 0.45847452 0.73121307
0.53540579 0.34754648 0.01556192
0.36027391 0.81044940 0.53649132
0.75758160 0.07009115 0.37733669
0.26311323 0.93803379 0.87223734
0.53797329 0.81767645 0.36732980
0.42992112 0.69760963 0.06823814
0.12465343 0.43707799 0.93268026
0.59749680 0.35837495 0.31773794
position of ions in cartesian coordinates (Angst):
0.65167345 0.65422271 7.84378954
1.81541830 8.09899145 10.30741611
0.15079931 7.45501362 8.75438169
2.15109348 2.15364274 9.96428965
8.77184586 7.03997752 9.86418273
2.15109348 2.15364274 5.72328971
0.65167345 3.65306277 7.84378954
8.97343439 4.04216244 5.75396936
0.52192843 1.25947519 7.54552360
2.15109348 5.15248271 9.96428965
2.35267167 0.62109716 9.61852091
2.15109348 5.15248271 5.72328971
0.65167345 6.65190274 7.84378954
1.81354117 6.22633747 10.26945279
0.73315214 4.61060215 9.41340093
2.15109348 8.15132277 9.96428965
0.31094996 5.29213416 17.83575368
2.15109348 8.15132277 5.72328971
3.65051351 0.65422271 7.84378954
6.43897787 0.04225746 7.98538421
3.53510480 8.05579808 7.08534786
5.14993345 2.15364274 9.96428965
4.68468589 4.24880152 8.69134098
5.14993345 2.15364274 5.72328971
3.65051351 3.65306277 7.84378954
5.29024714 3.74472777 6.65496520
3.39513380 1.89649449 2.27744556
5.14993345 5.15248271 9.96428965
1.04095341 2.09288015 23.30309938
5.14993345 5.15248271 5.72328971
3.65051351 6.65190274 7.84378954
5.31407829 8.44130643 10.12122928
3.29802230 4.84669207 7.48334507
5.14993345 8.15132277 9.96428965
2.89410059 6.55856096 9.50135242
5.14993345 8.15132277 5.72328971
6.64935348 0.65422271 7.84378954
0.56087221 7.71105332 10.89742781
7.02265679 8.25509969 8.56785885
8.14877351 2.15364274 9.96428965
8.18296137 4.30370621 17.20772792
8.14877351 2.15364274 5.72328971
6.64935348 3.65306277 7.84378954
1.63818388 1.77125213 7.80389392
6.32874585 1.16537285 8.74603430
8.14877351 5.15248271 9.96428965
3.61442793 7.77274956 15.21612507
8.14877351 5.15248271 5.72328971
6.64935348 6.65190274 7.84378954
0.65109228 6.02720346 8.58839439
6.76917183 5.01901663 11.62038931
8.14877351 8.15132277 9.96428965
0.05942399 4.03933411 0.60642898
8.14877351 8.15132277 5.72328971
0.65167345 0.65422271 5.72328971
2.21952290 8.58977797 10.37778956
0.65167345 0.65422271 9.96428965
1.63833377 0.41389777 10.51306644
1.29569401 7.54460357 10.83874266
2.15109348 2.15364274 7.84378954
0.65167345 3.65306277 5.72328971
0.07285238 7.07891986 10.46206665
0.65167345 3.65306277 9.96428965
2.10810181 3.47749559 10.32379431
1.42307205 0.74557472 9.94972454
2.15109348 5.15248271 7.84378954
0.65167345 6.65190274 5.72328971
3.65169871 5.48362095 12.44298534
0.65167345 6.65190274 9.96428965
1.98829947 5.87059951 9.59239780
0.90045359 5.00153657 9.10449130
2.15109348 8.15132277 7.84378954
3.65051351 0.65422271 5.72328971
8.45208039 1.02073301 13.19713827
3.65051351 0.65422271 9.96428965
5.21760078 0.44561527 10.51399765
3.41612529 8.26514701 11.39860005
5.14993345 2.15364274 7.84378954
3.65051351 3.65306277 5.72328971
7.05227900 6.29185544 10.57464338
3.65051351 3.65306277 9.96428965
4.70080918 3.33104484 9.04416938
3.83963017 1.66728493 7.58497427
5.14993345 5.15248271 7.84378954
3.65051351 6.65190274 5.72328971
6.46628069 8.54568207 7.74398674
3.65051351 6.65190274 9.96428965
4.90483910 6.38335598 8.81503379
3.53551738 5.57385082 10.56768712
5.14993345 8.15132277 7.84378954
6.64935348 0.65422271 5.72328971
0.54337676 0.13643519 11.35954222
6.64935348 0.65422271 9.96428965
7.93949538 0.43858017 9.76739647
7.41178651 7.61637889 9.66283169
8.14877351 2.15364274 7.84378954
6.64935348 3.65306277 5.72328971
1.80445874 0.68892993 8.36314196
6.64935348 3.65306277 9.96428965
8.15146185 2.96553575 8.91776747
7.21324573 0.74925232 12.55675277
8.14877351 5.15248271 7.84378954
6.64935348 6.65190274 5.72328971
1.33014331 7.15321285 10.30840472
6.64935348 6.65190274 9.96428965
8.15186679 6.07955655 8.88229922
7.67543331 4.43688412 12.75238622
8.14877351 8.15132277 7.84378954
0.40216766 0.49753482 18.07535580
0.76269411 3.63891790 16.68569413
7.14811722 3.82676047 20.83173920
4.40743626 3.67104564 13.90079652
0.03964631 2.46377068 17.11841745
0.92063755 5.07358431 21.64450880
7.98516001 2.46487249 19.58720466
4.85465417 1.99871304 21.08185666
1.09802122 7.86138220 22.11778449
0.19748909 1.43984714 14.48116588
5.42814076 7.45680411 14.21542623
2.75413706 8.66185917 27.43522001
3.52689125 6.92382498 19.00371867
6.22133703 5.78232061 21.29199367
2.75509932 3.62208703 15.71458877
1.34492189 2.87533089 9.67930802
0.92098482 7.80616075 27.60626870
5.71538893 0.82349259 1.55229311
4.63755240 2.92998987 25.83684684
0.47763802 4.90244333 8.19625699
7.47855562 1.04433197 20.53213729
3.36134890 7.99492627 26.46326189
7.13355608 8.10739312 17.78195470
8.17422044 8.46110975 11.85163490
6.04877379 2.16103401 24.47611163
3.81002037 0.28231116 19.92471056
1.40235073 4.84810264 4.33829686
5.95838989 0.78361695 18.25355231
4.70367304 7.18224129 19.98510289
6.23027939 5.14932817 25.42074347
4.16975063 4.15535485 25.94451327
3.68084177 8.52993420 1.84100681
0.27269199 3.72780352 7.28343313
7.08644374 5.51278973 4.67996842
7.61794087 4.52832367 23.38944432
4.20282733 5.16292182 9.85745824
5.94647661 2.80918703 11.31803535
3.90214771 4.12467519 20.27141994
4.81678890 3.12670886 0.43142311
3.24121144 7.29122424 14.87314886
6.81559802 0.63057643 10.46090506
2.36710344 8.43903975 24.18103578
4.83988746 7.35624254 10.18348405
3.86779395 6.27605899 1.89176596
1.12144708 3.93218088 25.85669485
5.37539191 3.22412741 8.80864891
--------------------------------------------------------------------------------------------------------
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 742452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32994. 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 2630
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) :-0.7863149E+04 (-0.8749601E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.01134067
eigenvalues EBANDS = -48811.10563998
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7863.14918631 eV
energy without entropy = -7863.16052698 energy(sigma->0) = -7863.15296653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.1743982E+05 (-0.1705040E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.03819294
eigenvalues EBANDS = -31371.30907892
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9576.67422701 eV
energy without entropy = 9576.63603408 energy(sigma->0) = 9576.66149604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.4237573E+02 (-0.3843604E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.02096984
eigenvalues EBANDS = -31328.91612631
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9619.04995653 eV
energy without entropy = 9619.02898669 energy(sigma->0) = 9619.04296658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.1414475E+04 (-0.2239198E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.02777786
eigenvalues EBANDS = -32743.39818953
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8204.57470134 eV
energy without entropy = 8204.54692347 energy(sigma->0) = 8204.56544205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.1628122E+04 (-0.3008831E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.01003615
eigenvalues EBANDS = -34371.50286312
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6576.45228603 eV
energy without entropy = 6576.44224988 energy(sigma->0) = 6576.44894065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.1791813E+03 (-0.5380078E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.01119397
eigenvalues EBANDS = -34550.68530068
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6397.27100629 eV
energy without entropy = 6397.25981232 energy(sigma->0) = 6397.26727497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.2716234E+04 (-0.6696020E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.03450595
eigenvalues EBANDS = -37266.87324913
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3681.03735793 eV
energy without entropy = 3681.07186388 energy(sigma->0) = 3681.04885991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.2963217E+04 (-0.8388042E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.07025422
eigenvalues EBANDS = -34303.62022400
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6644.25463479 eV
energy without entropy = 6644.32488901 energy(sigma->0) = 6644.27805286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.9933945E+03 (-0.3117856E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.00469142
eigenvalues EBANDS = -33310.30067400
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7637.64913042 eV
energy without entropy = 7637.64443900 energy(sigma->0) = 7637.64756662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9827
total energy-change (2. order) :-0.1016519E+04 (-0.5374165E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.01632892
eigenvalues EBANDS = -34326.79887844
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6621.12990564 eV
energy without entropy = 6621.14623456 energy(sigma->0) = 6621.13534862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 9807
total energy-change (2. order) :-0.8084502E+02 (-0.1953911E+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 = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.04784744
eigenvalues EBANDS = -34407.61238189
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6540.28488367 eV
energy without entropy = 6540.33273111 energy(sigma->0) = 6540.30083282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 9835
total energy-change (2. order) :-0.9961865E+02 (-0.1091820E+03)
number of electron 1024.9999956 magnetization
augmentation part 389.0338361 magnetization
Broyden mixing:
rms(total) = 0.23587E+03 rms(broyden)= 0.23587E+03
rms(prec ) = 0.23677E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1010979.03164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5286.15602605
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.05529395
eigenvalues EBANDS = -34507.22358298
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6440.66623608 eV
energy without entropy = 6440.72153002 energy(sigma->0) = 6440.68466739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 9748
total energy-change (2. order) : 0.1135965E+04 (-0.5263288E+03)
number of electron 1024.9999955 magnetization
augmentation part 317.4102882 magnetization
Broyden mixing:
rms(total) = 0.11219E+03 rms(broyden)= 0.11219E+03
rms(prec ) = 0.11279E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1051598.57671486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5424.56921946
PAW double counting = 2045325.39387602 -2044737.92881541
entropy T*S EENTRO = -0.01793884
eigenvalues EBANDS = 7516.37466662
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7576.63106328 eV
energy without entropy = 7576.64900212 energy(sigma->0) = 7576.63704289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 9785
total energy-change (2. order) :-0.1777473E+04 (-0.6058893E+03)
number of electron 1024.9999881 magnetization
augmentation part 337.5645087 magnetization
Broyden mixing:
rms(total) = 0.94834E+02 rms(broyden)= 0.94833E+02
rms(prec ) = 0.96125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
1.7921 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1041076.24958816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5417.01309201
PAW double counting = 5801903.27296437 -5801446.60458674
entropy T*S EENTRO = -0.03203872
eigenvalues EBANDS = -4645.05874183
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5799.15787120 eV
energy without entropy = 5799.18990991 energy(sigma->0) = 5799.16855077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 9780
total energy-change (2. order) : 0.2487585E+04 (-0.4233398E+03)
number of electron 1024.9999968 magnetization
augmentation part 313.0817804 magnetization
Broyden mixing:
rms(total) = 0.59081E+02 rms(broyden)= 0.59080E+02
rms(prec ) = 0.59443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
1.8051 0.4983 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1041230.83100271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5439.01980027
PAW double counting = 7229001.17492979 -7228600.80317191
entropy T*S EENTRO = 0.01529059
eigenvalues EBANDS = -1968.64964985
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8286.74296646 eV
energy without entropy = 8286.72767587 energy(sigma->0) = 8286.73786960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 9836
total energy-change (2. order) :-0.1225717E+02 (-0.2410772E+03)
number of electron 1024.9999947 magnetization
augmentation part 302.0080534 magnetization
Broyden mixing:
rms(total) = 0.50817E+02 rms(broyden)= 0.50816E+02
rms(prec ) = 0.51073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
1.8688 0.6248 0.3845 0.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1040566.74160346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5440.36863087
PAW double counting = 7477200.88520285 -7476768.27699493
entropy T*S EENTRO = -0.03086214
eigenvalues EBANDS = -2678.53534457
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8274.48579889 eV
energy without entropy = 8274.51666103 energy(sigma->0) = 8274.49608627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9782
total energy-change (2. order) :-0.3469912E+02 (-0.2424142E+03)
number of electron 1024.9999927 magnetization
augmentation part 293.5023424 magnetization
Broyden mixing:
rms(total) = 0.40240E+02 rms(broyden)= 0.40240E+02
rms(prec ) = 0.40578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
1.1305 1.1305 1.1151 0.4474 0.4474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1036317.49446498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5441.07338266
PAW double counting = 8075271.47365955 -8074647.85996809
entropy T*S EENTRO = -0.01562587
eigenvalues EBANDS = -7154.20707434
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8239.78667921 eV
energy without entropy = 8239.80230508 energy(sigma->0) = 8239.79188783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9703
total energy-change (2. order) :-0.5086729E+00 (-0.1782306E+03)
number of electron 1024.9999822 magnetization
augmentation part 294.7171529 magnetization
Broyden mixing:
rms(total) = 0.29593E+02 rms(broyden)= 0.29592E+02
rms(prec ) = 0.30179E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
1.7290 1.7290 0.7783 0.4665 0.4665 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1028854.95534756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5431.14214868
PAW double counting = 7346667.39516289 -7345702.91682203
entropy T*S EENTRO = -0.07192911
eigenvalues EBANDS = -14948.13197685
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8239.27800630 eV
energy without entropy = 8239.34993540 energy(sigma->0) = 8239.30198266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9687
total energy-change (2. order) : 0.1455594E+03 (-0.1483547E+03)
number of electron 1024.9999863 magnetization
augmentation part 289.9661436 magnetization
Broyden mixing:
rms(total) = 0.46784E+02 rms(broyden)= 0.46783E+02
rms(prec ) = 0.46889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
1.4588 1.4588 0.7398 0.5565 0.5565 0.3327 0.3327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1022493.77799158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5438.43899383
PAW double counting = 7945149.40257894 -7943894.85341813
entropy T*S EENTRO = -0.05142421
eigenvalues EBANDS = -21461.13806015
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8384.83744898 eV
energy without entropy = 8384.88887319 energy(sigma->0) = 8384.85459038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9798
total energy-change (2. order) :-0.9369859E+02 (-0.8967683E+02)
number of electron 1024.9999846 magnetization
augmentation part 278.1224495 magnetization
Broyden mixing:
rms(total) = 0.25279E+02 rms(broyden)= 0.25279E+02
rms(prec ) = 0.25506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
1.4935 1.4935 0.6451 0.5774 0.5774 0.3542 0.3542 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1026572.95236305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5440.69841756
PAW double counting = 7210459.78980414 -7209295.08505759
entropy T*S EENTRO = -0.02006092
eigenvalues EBANDS = -17388.10865451
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8291.13885590 eV
energy without entropy = 8291.15891682 energy(sigma->0) = 8291.14554287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9813
total energy-change (2. order) :-0.4083799E+02 (-0.6767545E+02)
number of electron 1024.9999828 magnetization
augmentation part 272.7258570 magnetization
Broyden mixing:
rms(total) = 0.22246E+02 rms(broyden)= 0.22246E+02
rms(prec ) = 0.22445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
1.5298 1.5298 0.4936 0.6887 0.6887 0.4652 0.4652 0.3925 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1025793.53477757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5442.15369025
PAW double counting = 7248665.79820941 -7247448.39204626
entropy T*S EENTRO = -0.04775658
eigenvalues EBANDS = -18262.49322295
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8250.30086658 eV
energy without entropy = 8250.34862316 energy(sigma->0) = 8250.31678544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 9782
total energy-change (2. order) :-0.1437040E+03 (-0.4383826E+02)
number of electron 1024.9999818 magnetization
augmentation part 269.2207125 magnetization
Broyden mixing:
rms(total) = 0.35850E+02 rms(broyden)= 0.35850E+02
rms(prec ) = 0.36042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6976
1.3925 1.3925 0.5250 0.5250 0.8272 0.8272 0.4669 0.4669 0.3674 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1026448.69986070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5439.76298845
PAW double counting = 7249674.06170483 -7248587.04026635
entropy T*S EENTRO = 0.01811551
eigenvalues EBANDS = -17618.32257009
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8106.59688193 eV
energy without entropy = 8106.57876642 energy(sigma->0) = 8106.59084342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 9799
total energy-change (2. order) :-0.4457444E+02 (-0.5389012E+02)
number of electron 1024.9999804 magnetization
augmentation part 264.2525698 magnetization
Broyden mixing:
rms(total) = 0.38301E+02 rms(broyden)= 0.38301E+02
rms(prec ) = 0.38547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7743
1.0375 1.0375 1.2716 1.2716 1.0494 1.0494 0.4592 0.4592 0.3927 0.3105
0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1027139.96029162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5442.76363900
PAW double counting = 7728848.09140371 -7727727.43304974
entropy T*S EENTRO = 0.04425774
eigenvalues EBANDS = -17008.30028993
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8062.02243943 eV
energy without entropy = 8061.97818170 energy(sigma->0) = 8062.00768685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9744
total energy-change (2. order) :-0.1463407E+03 (-0.9072209E+02)
number of electron 1024.9999767 magnetization
augmentation part 254.3589915 magnetization
Broyden mixing:
rms(total) = 0.26743E+02 rms(broyden)= 0.26740E+02
rms(prec ) = 0.27332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.5202 1.5202 0.9052 0.9052 0.9389 0.9389 0.4573 0.4573 0.3990 0.3207
0.1781 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 938538.54903442
-Hartree energ DENC = -1027521.43495499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5448.81125792
PAW double counting = 9044625.52985990 -9043352.41539115
entropy T*S EENTRO = -0.02480503
eigenvalues EBANDS = -16931.60103434
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7915.68170258 eV
energy without entropy = 7915.70650762 energy(sigma->0) = 7915.68997093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
-----------------------------------------------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| LAPACK: Routine ZPOTRF failed! 615 1 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------