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 02:30:42
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 0.072 0.282- 62 1.08 104 2.06 5 2.07 55 2.12 108 2.12 72 2.12 96 2.12 57 2.12
60 2.12 51 2.30 41 2.53 54 3.00 18 3.00 42 3.00 6 3.00 52 3.00
2 0.733 0.758 0.918- 141 1.12 14 1.20 148 2.43 153 2.56 3 3.25
3 0.729 0.780 0.801- 107 1.32 110 1.38 137 1.59 15 1.67 14 2.61 47 3.13 2 3.25
4 0.239 0.238 0.359- 65 1.14 60 2.12 81 2.12 75 2.12 63 2.12 57 2.12 114 2.30 22 3.00
10 3.00 40 3.00 16 3.00 25 3.00 7 3.00 19 3.00 1 3.00 44 3.18
5 0.059 0.020 0.209- 55 0.49 51 1.34 89 1.68 98 1.71 54 1.73 18 1.92 1 2.07 42 2.40
67 2.54 6 2.55 62 2.55 13 3.24 21 3.31
6 0.239 0.238 0.206- 89 1.47 98 1.68 60 2.12 79 2.12 73 2.12 61 2.12 55 2.12 5 2.55
26 2.83 25 3.00 19 3.00 7 3.00 1 3.00 24 3.00 12 3.00 42 3.00
7 0.072 0.405 0.282- 114 1.89 61 2.12 102 2.12 96 2.12 66 2.12 63 2.12 60 2.12 26 2.61
48 3.00 42 3.00 12 3.00 6 3.00 46 3.00 43 3.00 13 3.00 40 3.00
8 0.130 0.767 0.635- 139 0.93 53 1.21 106 2.46 149 2.47
9 0.012 0.869 0.483- 29 0.36 45 2.33
10 0.239 0.572 0.359- 129 1.36 114 1.51 39 1.84 118 2.10 81 2.12 63 2.12 66 2.12 87 2.12
69 2.12 28 3.00 4 3.00 46 3.00 25 3.00 7 3.00 31 3.00 13 3.00
11 1.000 0.385 0.810- 70 1.07 82 1.42 142 1.91 117 1.98 68 2.48
12 0.239 0.572 0.206- 26 1.69 66 2.12 79 2.12 61 2.12 85 2.12 67 2.12 21 2.16 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 0.738 0.282- 140 1.40 129 1.83 21 1.85 67 2.12 108 2.12 102 2.12 69 2.12 72 2.12
66 2.12 62 2.14 33 2.25 51 2.58 54 3.00 48 3.00 18 3.00 12 3.00
14 0.737 0.863 0.891- 2 1.20 119 1.68 3 2.61 148 2.86
15 0.859 0.773 0.758- 3 1.67 110 1.95 149 1.97 107 2.03 47 2.15
16 0.239 0.905 0.359- 27 1.28 118 1.81 75 2.12 57 2.12 72 2.12 87 2.12 69 2.12 129 2.12
62 2.47 45 2.77 34 3.00 4 3.00 52 3.00 19 3.00 1 3.00 31 3.00
17 0.395 0.271 0.473- 120 1.56 150 1.68 65 2.48 86 2.61 83 2.63 4 3.47
18 0.239 0.905 0.206- 98 1.34 5 1.92 21 1.99 89 2.03 72 2.12 73 2.12 55 2.12 85 2.12
67 2.12 51 2.65 19 3.00 1 3.00 31 3.00 13 3.00 36 3.00 54 3.00
19 0.406 0.072 0.282- 27 2.10 73 2.12 90 2.12 72 2.12 78 2.12 75 2.12 60 2.12 36 3.00
18 3.00 24 3.00 6 3.00 34 3.00 31 3.00 37 3.00 16 3.00 22 3.00
20 0.265 0.872 0.006- 95 0.77 56 2.60
21 0.262 0.751 0.257- 31 1.47 72 1.56 66 1.77 13 1.85 85 1.92 18 1.99 12 2.16 67 2.23
27 2.44 16 3.15 19 3.23 10 3.26 5 3.31 51 3.34 26 3.35 36 3.42
22 0.572 0.238 0.359- 81 2.12 75 2.12 78 2.12 99 2.12 93 2.12 44 2.15 23 2.71 4 3.00
28 3.00 34 3.00 25 3.00 19 3.00 43 3.00 37 3.00 40 3.00
23 0.740 0.007 0.390- 93 1.04 41 1.94 52 1.95 34 1.96 104 2.40 45 2.45 105 2.57 40 2.70
22 2.71 37 3.04
24 0.572 0.238 0.206- 78 2.12 79 2.12 73 2.12 97 2.12 91 2.12 76 2.23 38 2.42 25 3.00
19 3.00 43 3.00 37 3.00 30 3.00 6 3.00 36 3.00 42 3.00 44 3.39
25 0.406 0.405 0.282- 44 1.23 79 2.12 84 2.12 66 2.12 78 2.12 81 2.12 60 2.12 30 3.00
12 3.00 24 3.00 6 3.00 28 3.00 43 3.00 31 3.00 10 3.00 22 3.00
26 0.069 0.500 0.193- 61 0.92 48 1.64 12 1.69 67 2.17 7 2.61 42 2.80 6 2.83 38 2.89
13 3.27 21 3.35 33 3.42
27 0.342 0.895 0.327- 118 1.26 16 1.28 72 1.55 87 1.76 75 1.91 31 1.96 19 2.10 34 2.26
90 2.42 21 2.44 13 3.06 1 3.15 10 3.17 4 3.35
28 0.572 0.572 0.359- 134 1.53 44 2.00 81 2.12 99 2.12 87 2.12 84 2.12 105 2.12 25 3.00
10 3.00 22 3.00 43 3.00 31 3.00 49 3.00 46 3.00 34 3.00
29 0.993 0.854 0.493- 9 0.36 45 2.64
30 0.572 0.572 0.206- 84 2.12 79 2.12 85 2.12 97 2.12 103 2.12 38 2.95 25 3.00 43 3.00
31 3.00 49 3.00 12 3.00 24 3.00 36 3.00 48 3.00 33 3.07 44 3.30
31 0.406 0.738 0.282- 21 1.47 118 1.57 27 1.96 85 2.12 90 2.12 84 2.12 87 2.12 72 2.12
66 2.12 36 3.00 30 3.00 18 3.00 12 3.00 19 3.00 49 3.00 25 3.00
32 0.784 0.515 0.088- 112 1.85 152 2.04 58 2.07 74 2.32 76 2.38 38 2.74 50 2.77 48 3.48
33 0.832 0.712 0.261- 49 1.05 127 1.22 140 1.53 102 1.54 103 1.76 108 1.95 48 2.09 13 2.25
54 2.41 51 2.45 80 2.61 43 2.94 46 3.06 30 3.07 41 3.28 52 3.28
34 0.572 0.905 0.359- 80 1.95 23 1.96 75 2.12 87 2.12 93 2.12 90 2.12 105 2.12 27 2.26
19 3.00 16 3.00 22 3.00 31 3.00 37 3.00 49 3.00 28 3.00 52 3.00
35 0.481 0.867 0.121- 135 1.42 128 1.86 36 2.50 64 2.53 18 3.21
36 0.572 0.905 0.206- 128 0.78 90 2.12 73 2.12 85 2.12 91 2.12 103 2.12 35 2.50 19 3.00
31 3.00 37 3.00 49 3.00 18 3.00 24 3.00 30 3.00 54 3.00 33 3.29
37 0.739 0.072 0.282- 125 1.16 80 1.52 104 1.61 91 2.12 108 2.12 90 2.12 93 2.12 96 2.12
78 2.12 41 2.44 51 2.78 54 3.00 36 3.00 42 3.00 24 3.00 49 3.00
38 0.792 0.353 0.171- 97 1.16 76 1.48 42 1.73 58 1.76 48 2.42 24 2.42 32 2.74 26 2.89
30 2.95 43 3.14
39 0.085 0.580 0.402- 10 1.84 69 1.87 114 1.92 63 1.99 46 2.02 116 2.30 16 3.45
40 0.906 0.238 0.359- 104 1.76 63 2.12 57 2.12 96 2.12 99 2.12 93 2.12 116 2.19 41 2.51
45 2.69 23 2.70 46 3.00 52 3.00 4 3.00 7 3.00 1 3.00 43 3.00
41 0.898 0.963 0.344- 52 0.66 104 1.32 93 1.78 62 1.80 108 1.80 57 1.89 23 1.94 45 2.16
37 2.44 80 2.50 105 2.51 40 2.51 1 2.53 69 2.59 34 3.00 49 3.01
42 0.906 0.238 0.206- 38 1.73 96 2.12 61 2.12 55 2.12 97 2.12 91 2.12 5 2.40 26 2.80
51 2.86 7 3.00 1 3.00 43 3.00 37 3.00 48 3.00 54 3.00 6 3.00
43 0.739 0.405 0.282- 97 2.12 102 2.12 84 2.12 99 2.12 96 2.12 78 2.12 44 2.24 33 2.94
48 3.00 30 3.00 42 3.00 24 3.00 7 3.00 25 3.00 49 3.00 46 3.00
44 0.507 0.417 0.311- 25 1.23 81 1.60 84 1.72 78 1.89 28 2.00 134 2.03 22 2.15 43 2.24
99 2.46 10 3.08 31 3.14 4 3.18 30 3.30 19 3.34 24 3.39
45 0.003 0.010 0.413- 57 1.72 52 1.98 41 2.16 9 2.33 23 2.45 29 2.64 40 2.69 16 2.77
4 3.31
46 0.906 0.572 0.359- 39 2.02 63 2.12 99 2.12 69 2.12 102 2.12 105 2.12 114 2.19 116 2.59
7 3.00 40 3.00 10 3.00 43 3.00 13 3.00 49 3.00 52 3.00 28 3.00
47 0.937 0.994 0.743- 92 0.96 68 1.67 146 1.68 15 2.15 107 2.39 149 2.59 3 3.13
48 0.906 0.572 0.206- 136 1.01 26 1.64 140 2.00 33 2.09 102 2.12 61 2.12 97 2.12 67 2.12
103 2.12 38 2.42 7 3.00 43 3.00 13 3.00 49 3.00 42 3.00 12 3.00
49 0.739 0.738 0.282- 33 1.05 127 1.32 80 1.84 125 1.91 103 2.12 105 2.12 108 2.12 102 2.12
90 2.12 84 2.12 54 3.00 36 3.00 48 3.00 30 3.00 37 3.00 13 3.00
50 0.709 0.284 0.027- 94 1.28 112 2.53 71 2.58 32 2.77
51 0.951 0.930 0.225- 54 0.72 5 1.34 108 1.64 55 1.76 127 1.77 67 2.11 62 2.24 1 2.30
91 2.36 33 2.45 13 2.58 103 2.63 18 2.65 37 2.78 42 2.86 49 3.02
52 0.906 0.905 0.359- 41 0.66 23 1.95 104 1.98 45 1.98 57 2.12 93 2.12 69 2.12 108 2.12
105 2.12 62 2.13 1 3.00 40 3.00 16 3.00 13 3.00 37 3.00 49 3.00
53 0.227 0.737 0.663- 139 0.82 8 1.21 149 2.29 113 2.35
54 0.906 0.905 0.206- 51 0.72 5 1.73 127 1.91 108 2.12 55 2.12 67 2.12 91 2.12 103 2.12
33 2.41 1 3.00 37 3.00 13 3.00 49 3.00 18 3.00 42 3.00 36 3.00
55 0.072 0.072 0.206- 5 0.49 89 1.37 98 1.57 51 1.76 1 2.12 54 2.12 18 2.12 42 2.12
6 2.12
56 0.404 0.761 0.932- 153 1.75 20 2.60
57 0.072 0.072 0.359- 45 1.72 41 1.89 52 2.12 40 2.12 16 2.12 1 2.12 4 2.12
58 0.867 0.316 0.114- 38 1.76 32 2.07
59 0.471 0.149 0.702-
60 0.239 0.238 0.282- 6 2.12 4 2.12 25 2.12 19 2.12 7 2.12 1 2.12
61 0.072 0.405 0.206- 26 0.92 7 2.12 48 2.12 42 2.12 12 2.12 6 2.12
62 0.043 0.969 0.300- 1 1.08 108 1.44 41 1.80 52 2.13 13 2.14 51 2.24 16 2.47 5 2.55
63 0.072 0.405 0.359- 114 0.74 39 1.99 46 2.12 40 2.12 10 2.12 7 2.12 4 2.12
64 0.306 0.657 0.100- 35 2.53
65 0.275 0.197 0.396- 4 1.14 17 2.48
66 0.239 0.572 0.282- 21 1.77 12 2.12 25 2.12 7 2.12 10 2.12 31 2.12 13 2.12
67 0.072 0.738 0.206- 51 2.11 13 2.12 54 2.12 48 2.12 18 2.12 12 2.12 26 2.17 21 2.23
5 2.54
68 0.958 0.124 0.786- 47 1.67 11 2.48
69 0.072 0.738 0.359- 39 1.87 52 2.12 46 2.12 13 2.12 16 2.12 10 2.12 41 2.59
70 0.978 0.497 0.822- 82 0.94 11 1.07
71 0.863 0.079 0.985- 148 2.03 50 2.58
72 0.239 0.905 0.282- 27 1.55 21 1.56 18 2.12 19 2.12 1 2.12 16 2.12 31 2.12 13 2.12
73 0.406 0.072 0.206- 98 1.46 19 2.12 36 2.12 18 2.12 24 2.12 6 2.12
74 0.823 0.570 0.007- 112 0.60 32 2.32
75 0.406 0.072 0.359- 27 1.91 34 2.12 16 2.12 22 2.12 19 2.12 4 2.12
76 0.664 0.338 0.138- 38 1.48 24 2.23 32 2.38
77 0.331 0.371 0.794-
78 0.572 0.238 0.282- 44 1.89 24 2.12 25 2.12 19 2.12 22 2.12 43 2.12 37 2.12
79 0.406 0.405 0.206- 25 2.12 30 2.12 12 2.12 24 2.12 6 2.12
80 0.667 0.925 0.296- 125 0.89 90 0.95 37 1.52 49 1.84 34 1.95 41 2.50 33 2.61
81 0.406 0.405 0.359- 134 1.08 44 1.60 28 2.12 22 2.12 10 2.12 25 2.12 4 2.12
82 0.986 0.466 0.854- 70 0.94 11 1.42 117 1.70
83 0.637 0.116 0.490- 122 0.45 150 1.14 17 2.63
84 0.572 0.572 0.282- 44 1.72 30 2.12 25 2.12 43 2.12 31 2.12 28 2.12 49 2.12
85 0.406 0.738 0.206- 21 1.92 31 2.12 36 2.12 30 2.12 18 2.12 12 2.12
86 0.307 0.002 0.494- 17 2.61
87 0.406 0.738 0.359- 118 0.76 27 1.76 34 2.12 28 2.12 31 2.12 16 2.12 10 2.12
88 0.378 0.005 0.627-
89 0.192 0.108 0.178- 98 0.94 55 1.37 6 1.47 5 1.68 18 2.03
90 0.572 0.905 0.282- 80 0.95 36 2.12 19 2.12 31 2.12 37 2.12 34 2.12 49 2.12 27 2.42
91 0.739 0.072 0.206- 37 2.12 54 2.12 36 2.12 42 2.12 24 2.12 51 2.36
92 0.867 0.050 0.725- 47 0.96
93 0.739 0.072 0.359- 23 1.04 104 1.63 41 1.78 52 2.12 34 2.12 37 2.12 40 2.12 22 2.12
94 0.679 0.234 0.985- 50 1.28
95 0.280 0.941 0.991- 20 0.77
96 0.906 0.238 0.282- 104 1.74 42 2.12 7 2.12 1 2.12 40 2.12 43 2.12 37 2.12
97 0.739 0.405 0.206- 38 1.16 43 2.12 48 2.12 30 2.12 42 2.12 24 2.12
98 0.245 0.053 0.201- 89 0.94 18 1.34 73 1.46 55 1.57 6 1.68 5 1.71
99 0.739 0.405 0.359- 46 2.12 28 2.12 43 2.12 40 2.12 22 2.12 44 2.46
100 0.738 0.198 0.620- 111 1.67
101 0.671 0.386 0.775-
102 0.906 0.572 0.282- 140 0.80 33 1.54 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12
103 0.739 0.738 0.206- 33 1.76 49 2.12 54 2.12 36 2.12 48 2.12 30 2.12 51 2.63
104 0.875 0.086 0.320- 41 1.32 37 1.61 93 1.63 96 1.74 40 1.76 52 1.98 1 2.06 23 2.40
105 0.739 0.738 0.359- 49 2.12 52 2.12 34 2.12 46 2.12 28 2.12 41 2.51 23 2.57
106 0.881 0.863 0.614- 8 2.46
107 0.733 0.926 0.793- 3 1.32 15 2.03 47 2.39
108 0.906 0.905 0.282- 127 0.99 62 1.44 51 1.64 41 1.80 33 1.95 54 2.12 1 2.12 37 2.12
13 2.12 52 2.12 49 2.12
109 0.604 0.541 0.839-
110 0.734 0.630 0.792- 3 1.38 15 1.95
111 0.718 0.268 0.676- 100 1.67
112 0.841 0.531 0.024- 74 0.60 32 1.85 50 2.53
113 0.081 0.565 0.706- 149 1.62 53 2.35
114 0.119 0.461 0.346- 63 0.74 10 1.51 7 1.89 39 1.92 46 2.19 4 2.30
115 0.837 0.027 0.052- 148 2.20
116 0.954 0.370 0.423- 40 2.19 39 2.30 46 2.59
117 0.083 0.315 0.873- 82 1.70 11 1.98
118 0.360 0.759 0.336- 87 0.76 27 1.26 31 1.57 16 1.81 10 2.10
119 0.917 0.912 0.896- 14 1.68
120 0.377 0.297 0.528- 17 1.56
121 0.473 0.801 0.683-
122 0.611 0.075 0.486- 83 0.45 150 1.02
123 0.740 0.628 0.412-
124 0.156 0.356 0.678-
125 0.727 0.948 0.271- 80 0.89 37 1.16 49 1.91
126 0.972 0.467 0.001-
127 0.826 0.847 0.267- 108 0.99 33 1.22 49 1.32 51 1.77 54 1.91
128 0.581 0.916 0.178- 36 0.78 35 1.86
129 0.205 0.689 0.330- 10 1.36 13 1.83 16 2.12
130 0.084 0.378 0.978-
131 0.234 0.211 0.109-
132 0.142 0.718 0.947-
133 0.530 0.070 0.840-
134 0.488 0.446 0.384- 81 1.08 28 1.53 44 2.03
135 0.540 0.977 0.090- 35 1.42
136 0.865 0.627 0.177- 48 1.01
137 0.554 0.779 0.793- 3 1.59
138 0.934 0.977 0.106-
139 0.229 0.737 0.634- 53 0.82 8 0.93
140 0.972 0.623 0.272- 102 0.80 13 1.40 33 1.53 48 2.00
141 0.798 0.657 0.929- 2 1.12
142 0.176 0.298 0.836- 11 1.91
143 0.818 0.904 0.129-
144 0.950 0.136 0.023-
145 0.377 0.720 0.795-
146 0.971 0.020 0.684- 47 1.68
147 0.596 0.129 0.903-
148 0.740 0.892 0.994- 71 2.03 115 2.20 2 2.43 14 2.86
149 0.036 0.735 0.718- 113 1.62 15 1.97 53 2.29 8 2.47 47 2.59
150 0.521 0.133 0.474- 122 1.02 83 1.14 17 1.68
151 0.568 0.100 0.595-
152 0.972 0.637 0.077- 32 2.04
153 0.490 0.626 0.897- 56 1.75 2 2.56
154 0.960 0.203 0.619-
-----------------------------------------------------------------------------
| |
| 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)
0.072339500 0.071776840 0.282100510
0.732655140 0.758132150 0.918254730
0.729339330 0.780401780 0.801176260
0.239006170 0.238443510 0.358589350
0.059264720 0.020279690 0.209306110
0.239006170 0.238443510 0.205611680
0.072339500 0.405110180 0.282100510
0.130014210 0.767011520 0.634585630
0.011713640 0.868507170 0.482975020
0.239006170 0.571776840 0.358589350
0.999880310 0.385160400 0.810328240
0.239006170 0.571776840 0.205611680
0.072339500 0.738443510 0.282100510
0.737014640 0.862988230 0.891285240
0.858815670 0.773397140 0.757938280
0.239006170 0.905110180 0.358589350
0.394695860 0.271105830 0.472782680
0.239006170 0.905110180 0.205611680
0.405672840 0.071776840 0.282100510
0.265203170 0.871525480 0.006307440
0.262412450 0.751419470 0.256793460
0.572339500 0.238443510 0.358589350
0.739638890 0.007017150 0.389684890
0.572339500 0.238443510 0.205611680
0.405672840 0.405110180 0.282100510
0.069127340 0.499981250 0.193266270
0.341831340 0.894585310 0.326745170
0.572339500 0.571776840 0.358589350
0.992992160 0.853623170 0.493253660
0.572339500 0.571776840 0.205611680
0.405672840 0.738443510 0.282100510
0.783947780 0.515268390 0.087959100
0.832231400 0.712009050 0.260963140
0.572339500 0.905110180 0.358589350
0.480912710 0.867279900 0.121288310
0.572339500 0.905110180 0.205611680
0.739006170 0.071776840 0.282100510
0.791967930 0.352696720 0.171353140
0.085249550 0.580211990 0.402349340
0.905672840 0.238443510 0.358589350
0.897801510 0.962869280 0.344261800
0.905672840 0.238443510 0.205611680
0.739006170 0.405110180 0.282100510
0.507154930 0.416692550 0.311403400
0.002894030 0.010150000 0.412775530
0.905672840 0.571776840 0.358589350
0.937475570 0.993987100 0.743273250
0.905672840 0.571776840 0.205611680
0.739006170 0.738443510 0.282100510
0.709303420 0.283645770 0.027009260
0.951394480 0.930377000 0.225439970
0.905672840 0.905110180 0.358589350
0.227376470 0.737274160 0.663163400
0.905672840 0.905110180 0.205611680
0.072339500 0.071776840 0.205611680
0.403656390 0.761170600 0.932067770
0.072339500 0.071776840 0.358589350
0.866526290 0.316127170 0.113899080
0.471346300 0.148729100 0.701787430
0.239006170 0.238443510 0.282100510
0.072339500 0.405110180 0.205611680
0.042586070 0.968550930 0.299613000
0.072339500 0.405110180 0.358589350
0.305527700 0.656733030 0.100032050
0.275118820 0.197370870 0.395718080
0.239006170 0.571776840 0.282100510
0.072339500 0.738443510 0.205611680
0.958332960 0.123679440 0.785860870
0.072339500 0.738443510 0.358589350
0.977805910 0.496501500 0.821941260
0.863160290 0.078927310 0.985304530
0.239006170 0.905110180 0.282100510
0.405672840 0.071776840 0.205611680
0.823347240 0.569522640 0.007095820
0.405672840 0.071776840 0.358589350
0.663891920 0.338148240 0.138406290
0.330895730 0.371254110 0.793664950
0.572339500 0.238443510 0.282100510
0.405672840 0.405110180 0.205611680
0.666690420 0.925485160 0.295691320
0.405672840 0.405110180 0.358589350
0.985941390 0.466339760 0.854120970
0.636504000 0.115869020 0.490202710
0.572339500 0.571776840 0.282100510
0.405672840 0.738443510 0.205611680
0.307175950 0.001902910 0.494202200
0.405672840 0.738443510 0.358589350
0.378036540 0.004808310 0.626512180
0.192247130 0.107888880 0.177754300
0.572339500 0.905110180 0.282100510
0.739006170 0.071776840 0.205611680
0.866728510 0.050098770 0.724788670
0.739006170 0.071776840 0.358589350
0.678986310 0.234362040 0.984835230
0.279792850 0.940970860 0.990523890
0.905672840 0.238443510 0.282100510
0.739006170 0.405110180 0.205611680
0.245010380 0.052801450 0.201173990
0.739006170 0.405110180 0.358589350
0.737567770 0.198121900 0.620345810
0.671191130 0.386060040 0.775308460
0.905672840 0.571776840 0.282100510
0.739006170 0.738443510 0.205611680
0.874703090 0.086356540 0.319660770
0.739006170 0.738443510 0.358589350
0.881276850 0.862969450 0.614076260
0.732894850 0.925594240 0.793475970
0.905672840 0.905110180 0.282100510
0.604400860 0.540509450 0.838500800
0.734116040 0.630202690 0.791536000
0.717801140 0.267714790 0.675922390
0.841356670 0.531176890 0.023975690
0.081260780 0.564767480 0.705935890
0.119108010 0.461093280 0.345891420
0.836811810 0.027333370 0.052246290
0.954485820 0.369708350 0.422990980
0.083121060 0.315091630 0.872547020
0.359877880 0.759093920 0.336484340
0.917071820 0.911546600 0.896137320
0.377257680 0.297432890 0.528177010
0.472607390 0.801176210 0.683350470
0.611353160 0.074852420 0.486136710
0.740014380 0.627874310 0.412307700
0.155591010 0.355979880 0.678243800
0.727273950 0.947631610 0.271153220
0.972024330 0.467108780 0.001040700
0.825824700 0.846787940 0.266550860
0.580775040 0.915703560 0.177831180
0.204689230 0.689263390 0.329724960
0.083922460 0.378066180 0.977926150
0.234312250 0.211126760 0.109314050
0.141760720 0.718442790 0.946937120
0.530294870 0.070450130 0.840110870
0.487602840 0.446446230 0.383846890
0.539916290 0.976988470 0.090123620
0.865429870 0.626636060 0.176529930
0.554455120 0.779436850 0.792794750
0.934025410 0.977026980 0.105522450
0.228562370 0.737257150 0.633591610
0.972137270 0.622531860 0.272430880
0.797742350 0.656780310 0.928994350
0.176227560 0.298106670 0.836474590
0.817796310 0.903989510 0.129118740
0.949563770 0.135513740 0.023234550
0.376997780 0.719722960 0.794799670
0.971384300 0.019542740 0.684200300
0.596298140 0.128519090 0.902626520
0.739868100 0.892381010 0.994154320
0.035618100 0.735272270 0.717669710
0.521385470 0.133263230 0.473860140
0.568267020 0.100391090 0.594730200
0.971536500 0.637249420 0.076958870
0.489933300 0.625766760 0.896520100
0.960305680 0.203210530 0.619232120
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)
0.07233950 0.07177684 0.28210051
0.73265514 0.75813215 0.91825473
0.72933933 0.78040178 0.80117626
0.23900617 0.23844351 0.35858935
0.05926472 0.02027969 0.20930611
0.23900617 0.23844351 0.20561168
0.07233950 0.40511018 0.28210051
0.13001421 0.76701152 0.63458563
0.01171364 0.86850717 0.48297502
0.23900617 0.57177684 0.35858935
0.99988031 0.38516040 0.81032824
0.23900617 0.57177684 0.20561168
0.07233950 0.73844351 0.28210051
0.73701464 0.86298823 0.89128524
0.85881567 0.77339714 0.75793828
0.23900617 0.90511018 0.35858935
0.39469586 0.27110583 0.47278268
0.23900617 0.90511018 0.20561168
0.40567284 0.07177684 0.28210051
0.26520317 0.87152548 0.00630744
0.26241245 0.75141947 0.25679346
0.57233950 0.23844351 0.35858935
0.73963889 0.00701715 0.38968489
0.57233950 0.23844351 0.20561168
0.40567284 0.40511018 0.28210051
0.06912734 0.49998125 0.19326627
0.34183134 0.89458531 0.32674517
0.57233950 0.57177684 0.35858935
0.99299216 0.85362317 0.49325366
0.57233950 0.57177684 0.20561168
0.40567284 0.73844351 0.28210051
0.78394778 0.51526839 0.08795910
0.83223140 0.71200905 0.26096314
0.57233950 0.90511018 0.35858935
0.48091271 0.86727990 0.12128831
0.57233950 0.90511018 0.20561168
0.73900617 0.07177684 0.28210051
0.79196793 0.35269672 0.17135314
0.08524955 0.58021199 0.40234934
0.90567284 0.23844351 0.35858935
0.89780151 0.96286928 0.34426180
0.90567284 0.23844351 0.20561168
0.73900617 0.40511018 0.28210051
0.50715493 0.41669255 0.31140340
0.00289403 0.01015000 0.41277553
0.90567284 0.57177684 0.35858935
0.93747557 0.99398710 0.74327325
0.90567284 0.57177684 0.20561168
0.73900617 0.73844351 0.28210051
0.70930342 0.28364577 0.02700926
0.95139448 0.93037700 0.22543997
0.90567284 0.90511018 0.35858935
0.22737647 0.73727416 0.66316340
0.90567284 0.90511018 0.20561168
0.07233950 0.07177684 0.20561168
0.40365639 0.76117060 0.93206777
0.07233950 0.07177684 0.35858935
0.86652629 0.31612717 0.11389908
0.47134630 0.14872910 0.70178743
0.23900617 0.23844351 0.28210051
0.07233950 0.40511018 0.20561168
0.04258607 0.96855093 0.29961300
0.07233950 0.40511018 0.35858935
0.30552770 0.65673303 0.10003205
0.27511882 0.19737087 0.39571808
0.23900617 0.57177684 0.28210051
0.07233950 0.73844351 0.20561168
0.95833296 0.12367944 0.78586087
0.07233950 0.73844351 0.35858935
0.97780591 0.49650150 0.82194126
0.86316029 0.07892731 0.98530453
0.23900617 0.90511018 0.28210051
0.40567284 0.07177684 0.20561168
0.82334724 0.56952264 0.00709582
0.40567284 0.07177684 0.35858935
0.66389192 0.33814824 0.13840629
0.33089573 0.37125411 0.79366495
0.57233950 0.23844351 0.28210051
0.40567284 0.40511018 0.20561168
0.66669042 0.92548516 0.29569132
0.40567284 0.40511018 0.35858935
0.98594139 0.46633976 0.85412097
0.63650400 0.11586902 0.49020271
0.57233950 0.57177684 0.28210051
0.40567284 0.73844351 0.20561168
0.30717595 0.00190291 0.49420220
0.40567284 0.73844351 0.35858935
0.37803654 0.00480831 0.62651218
0.19224713 0.10788888 0.17775430
0.57233950 0.90511018 0.28210051
0.73900617 0.07177684 0.20561168
0.86672851 0.05009877 0.72478867
0.73900617 0.07177684 0.35858935
0.67898631 0.23436204 0.98483523
0.27979285 0.94097086 0.99052389
0.90567284 0.23844351 0.28210051
0.73900617 0.40511018 0.20561168
0.24501038 0.05280145 0.20117399
0.73900617 0.40511018 0.35858935
0.73756777 0.19812190 0.62034581
0.67119113 0.38606004 0.77530846
0.90567284 0.57177684 0.28210051
0.73900617 0.73844351 0.20561168
0.87470309 0.08635654 0.31966077
0.73900617 0.73844351 0.35858935
0.88127685 0.86296945 0.61407626
0.73289485 0.92559424 0.79347597
0.90567284 0.90511018 0.28210051
0.60440086 0.54050945 0.83850080
0.73411604 0.63020269 0.79153600
0.71780114 0.26771479 0.67592239
0.84135667 0.53117689 0.02397569
0.08126078 0.56476748 0.70593589
0.11910801 0.46109328 0.34589142
0.83681181 0.02733337 0.05224629
0.95448582 0.36970835 0.42299098
0.08312106 0.31509163 0.87254702
0.35987788 0.75909392 0.33648434
0.91707182 0.91154660 0.89613732
0.37725768 0.29743289 0.52817701
0.47260739 0.80117621 0.68335047
0.61135316 0.07485242 0.48613671
0.74001438 0.62787431 0.41230770
0.15559101 0.35597988 0.67824380
0.72727395 0.94763161 0.27115322
0.97202433 0.46710878 0.00104070
0.82582470 0.84678794 0.26655086
0.58077504 0.91570356 0.17783118
0.20468923 0.68926339 0.32972496
0.08392246 0.37806618 0.97792615
0.23431225 0.21112676 0.10931405
0.14176072 0.71844279 0.94693712
0.53029487 0.07045013 0.84011087
0.48760284 0.44644623 0.38384689
0.53991629 0.97698847 0.09012362
0.86542987 0.62663606 0.17652993
0.55445512 0.77943685 0.79279475
0.93402541 0.97702698 0.10552245
0.22856237 0.73725715 0.63359161
0.97213727 0.62253186 0.27243088
0.79774235 0.65678031 0.92899435
0.17622756 0.29810667 0.83647459
0.81779631 0.90398951 0.12911874
0.94956377 0.13551374 0.02323455
0.37699778 0.71972296 0.79479967
0.97138430 0.01954274 0.68420030
0.59629814 0.12851909 0.90262652
0.73986810 0.89238101 0.99415432
0.03561810 0.73527227 0.71766971
0.52138547 0.13326323 0.47386014
0.56826702 0.10039109 0.59473020
0.97153650 0.63724942 0.07695887
0.48993330 0.62576676 0.89652010
0.96030568 0.20321053 0.61923212
position of ions in cartesian coordinates (Angst):
0.65080376 0.64574178 7.82067244
6.59134662 6.82055105 25.45677588
6.56151587 7.02090022 22.21100946
2.15022379 2.14516181 9.94117255
0.53317624 0.18244664 5.80259329
2.15022379 2.14516181 5.70017260
0.65080376 3.64458184 7.82067244
1.16967544 6.90043448 17.59261742
0.10538200 7.81354213 13.38951648
2.15022379 5.14400178 9.94117255
8.99544321 3.46510324 22.46472980
2.15022379 5.14400178 5.70017260
0.65080376 6.64342181 7.82067244
6.63056695 7.76389087 24.70910071
7.72635235 6.95788284 21.01232294
2.15022379 8.14284184 9.94117255
3.55088920 2.43900902 13.10695424
2.15022379 8.14284184 5.70017260
3.64964382 0.64574178 7.82067244
2.38590562 7.84069641 0.17486116
2.36079885 6.76016029 7.11908509
5.14906376 2.14516181 9.94117255
6.65417607 0.06312993 10.80323421
5.14906376 2.14516181 5.70017260
3.64964382 3.64458184 7.82067244
0.62190550 4.49809132 5.35792080
3.07529249 8.04815463 9.05835635
5.14906376 5.14400178 9.94117255
8.93347383 7.67963792 13.67447122
5.14906376 5.14400178 5.70017260
3.64964382 6.64342181 7.82067244
7.05280188 4.63562238 2.43849013
7.48718643 6.40560366 7.23468113
5.14906376 8.14284184 9.94117255
4.32654081 7.80250097 3.36247582
5.14906376 8.14284184 5.70017260
6.64848379 0.64574178 7.82067244
7.12495532 3.17304310 4.75042310
0.76694928 5.21988877 11.15433075
8.14790382 2.14516181 9.94117255
8.07708924 8.66247273 9.54396988
8.14790382 2.14516181 5.70017260
6.64848379 3.64458184 7.82067244
4.56262947 3.74878286 8.63303646
0.02603620 0.09131468 11.44337602
8.14790382 5.14400178 9.94117255
8.43401772 8.94242482 20.60576431
8.14790382 5.14400178 5.70017260
6.64848379 6.64342181 7.82067244
6.38126240 2.55182484 0.74877771
8.55923947 8.37015529 6.24987229
8.14790382 8.14284184 9.94117255
2.04559696 6.63290173 18.38487894
8.14790382 8.14284184 5.70017260
0.65080376 0.64574178 5.70017260
3.63150279 6.84788653 25.83971479
0.65080376 0.64574178 9.94117255
7.79572110 2.84404441 3.15762419
4.24047641 1.33804432 19.45565292
2.15022379 2.14516181 7.82067244
0.65080376 3.64458184 5.70017260
0.38312643 8.71358781 8.30617120
0.65080376 3.64458184 9.94117255
2.74868606 5.90831184 2.77318852
2.47511197 1.77565098 10.97049233
2.15022379 5.14400178 7.82067244
0.65080376 6.64342181 5.70017260
8.62166164 1.11268456 21.78642090
0.65080376 6.64342181 9.94117255
8.79685043 4.46678567 22.78667755
7.76543881 0.71007112 27.31559749
2.15022379 8.14284184 7.82067244
3.64964382 0.64574178 5.70017260
7.40725991 5.12372182 0.19671742
3.64964382 0.64574178 9.94117255
5.97271694 3.04215740 3.83703758
2.97691005 3.33999503 22.00277341
5.14906376 2.14516181 7.82067244
3.64964382 3.64458184 5.70017260
5.99789370 8.32614575 8.19745046
3.64964382 3.64458184 9.94117255
8.87004143 4.19543498 23.67879565
5.72632097 1.04241796 13.58988973
5.14906376 5.14400178 7.82067244
3.64964382 6.64342181 5.70017260
2.76351458 0.01711957 13.70076759
3.64964382 6.64342181 9.94117255
3.40101329 0.04325806 17.36879717
1.72955515 0.97062447 4.92788246
5.14906376 8.14284184 7.82067244
6.64848379 0.64574178 5.70017260
7.79754037 0.45071459 20.09331630
6.64848379 0.64574178 9.94117255
6.10851392 2.10844278 27.30258708
2.51716197 8.46546316 27.46029380
8.14790382 2.14516181 7.82067244
6.64848379 3.64458184 5.70017260
2.20424078 0.47502930 5.57714652
6.64848379 3.64458184 9.94117255
6.63554319 1.78240764 17.19784689
6.03838442 3.47319687 21.49387644
8.14790382 5.14400178 7.82067244
6.64848379 6.64342181 5.70017260
7.86928384 0.77690834 8.86195553
6.64848379 6.64342181 9.94117255
7.92842481 7.76372192 17.02403616
6.59350318 8.32712709 21.99753432
8.14790382 8.14284184 7.82067244
5.43750443 4.86270408 23.24575768
6.60448964 5.66963110 21.94375253
6.45771231 2.40850146 18.73859642
7.56928211 4.77874351 0.66467805
0.73106423 5.08094193 19.57066068
1.07155759 4.14823492 9.58914784
7.52839418 0.24590521 1.44842390
8.58705077 3.32608856 11.72657894
0.74780028 2.83472815 24.18962104
3.23764854 6.82920363 9.32835536
8.25045497 8.20074722 24.84361492
3.39400626 2.67586094 14.64265125
4.25182184 7.20779780 18.94452508
5.50005093 0.67341129 13.47716801
6.65755417 5.64868379 11.43040637
1.39977763 3.20258011 18.80295287
6.54293464 8.52538673 7.51718072
8.74483633 4.20235348 0.02885133
7.42954843 7.61814464 7.38958949
5.22495426 8.23814539 4.93001380
1.84149075 6.20097187 9.14096507
0.75501009 3.40127995 27.11104666
2.10799484 1.89940612 3.03051341
1.27535315 6.46348493 26.25193778
4.77080840 0.63380600 23.29039365
4.38672870 4.01646244 10.64138733
4.85736770 8.78949631 2.49849712
7.78585713 5.63754385 4.89393925
4.98816658 7.01221921 21.97864885
8.40297828 8.78984277 2.92539888
2.05626593 6.63274870 17.56506020
8.74585239 5.60062033 7.55260129
7.17690501 5.90873719 25.75451037
1.58543477 2.68192262 23.18958506
7.35732086 8.13275971 3.57955883
8.54276945 1.21915207 0.64413143
3.39166807 6.47500200 22.03423125
8.73907828 0.17581665 18.96808492
5.36460814 1.15622456 25.02351501
6.65623816 8.02832360 27.56094021
0.32043895 6.61489168 19.89595737
4.69065481 1.19890531 13.13682466
5.11242561 0.90317045 16.48770533
8.74044755 5.73302715 2.13353075
4.40769473 5.62972317 24.85422673
8.63940926 1.82818760 17.16697206
--------------------------------------------------------------------------------------------------------
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 742506. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 33048. 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 2646
Maximum index for augmentation-charges 1821 (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) :-0.2234035E+04 (-0.6813496E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.09578496
eigenvalues EBANDS = -29469.63548690
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2234.03537515 eV
energy without entropy = -2233.93959019 energy(sigma->0) = -2234.00344683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.7248349E+04 (-0.1451779E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.09370789
eigenvalues EBANDS = -22221.28811290
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5014.31407592 eV
energy without entropy = 5014.40778381 energy(sigma->0) = 5014.34531188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.2879418E+03 (-0.3025649E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.03062393
eigenvalues EBANDS = -21933.40940219
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5302.25587058 eV
energy without entropy = 5302.28649451 energy(sigma->0) = 5302.26607856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.8481606E+03 (-0.1004479E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.01681678
eigenvalues EBANDS = -22781.61741462
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4454.09529887 eV
energy without entropy = 4454.07848208 energy(sigma->0) = 4454.08969327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.6655685E+03 (-0.8168312E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.00038632
eigenvalues EBANDS = -23447.16943468
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3788.52684835 eV
energy without entropy = 3788.52646203 energy(sigma->0) = 3788.52671957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.1974260E+03 (-0.1091569E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.01519098
eigenvalues EBANDS = -23249.72782182
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3985.95288391 eV
energy without entropy = 3985.96807489 energy(sigma->0) = 3985.95794757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.5844026E+03 (-0.9841020E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.03135917
eigenvalues EBANDS = -23834.17699517
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3401.55026070 eV
energy without entropy = 3401.51890153 energy(sigma->0) = 3401.53980764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.3909096E+03 (-0.2736366E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.12112344
eigenvalues EBANDS = -23443.35713461
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3792.45988554 eV
energy without entropy = 3792.33876210 energy(sigma->0) = 3792.41951106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 9640
total energy-change (2. order) :-0.1062829E+03 (-0.9859203E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.03971140
eigenvalues EBANDS = -23549.55863430
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3686.17697381 eV
energy without entropy = 3686.13726240 energy(sigma->0) = 3686.16373667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9762
total energy-change (2. order) :-0.3729297E+03 (-0.2164647E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.00850964
eigenvalues EBANDS = -23922.45715311
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3313.24725324 eV
energy without entropy = 3313.23874360 energy(sigma->0) = 3313.24441669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9825
total energy-change (2. order) : 0.7444355E+02 (-0.8876396E+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 = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.03947194
eigenvalues EBANDS = -23848.04457029
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3387.69079835 eV
energy without entropy = 3387.65132641 energy(sigma->0) = 3387.67764104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9805
total energy-change (2. order) :-0.3748015E+02 (-0.6158626E+02)
number of electron 1025.0000298 magnetization
augmentation part 308.5328569 magnetization
Broyden mixing:
rms(total) = 0.71815E+02 rms(broyden)= 0.71810E+02
rms(prec ) = 0.72734E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -418323.96966660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4971.55044172
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.04263451
eigenvalues EBANDS = -23885.52788642
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3350.21064479 eV
energy without entropy = 3350.16801029 energy(sigma->0) = 3350.19643329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 3
eigenvalue-minimisations : 9545
total energy-change (2. order) :-0.9330158E+03 (-0.5445133E+03)
number of electron 1025.0000246 magnetization
augmentation part 261.4481814 magnetization
Broyden mixing:
rms(total) = 0.28167E+02 rms(broyden)= 0.28164E+02
rms(prec ) = 0.31272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8509
0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -432248.09330558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5068.51103653
PAW double counting = 199350.42964435 -198447.02413195
entropy T*S EENTRO = -0.00584303
eigenvalues EBANDS = -10900.73366439
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2417.19489217 eV
energy without entropy = 2417.20073520 energy(sigma->0) = 2417.19683984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 2
eigenvalue-minimisations : 9516
total energy-change (2. order) : 0.8741695E+03 (-0.2157635E+03)
number of electron 1025.0000301 magnetization
augmentation part 280.1479854 magnetization
Broyden mixing:
rms(total) = 0.35510E+02 rms(broyden)= 0.35508E+02
rms(prec ) = 0.38553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6651
1.0158 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -421011.19603420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5064.88276885
PAW double counting = 225635.66986325 -224727.34848298
entropy T*S EENTRO = 0.02372996
eigenvalues EBANDS = -21264.77864773
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3291.36435338 eV
energy without entropy = 3291.34062343 energy(sigma->0) = 3291.35644340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.4280357E+03 (-0.1604361E+03)
number of electron 1025.0000319 magnetization
augmentation part 260.2994223 magnetization
Broyden mixing:
rms(total) = 0.15796E+02 rms(broyden)= 0.15794E+02
rms(prec ) = 0.18087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
1.2524 0.8316 0.3322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -425755.60083506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5072.51162770
PAW double counting = 259388.62420293 -258447.39559187
entropy T*S EENTRO = -0.02406222
eigenvalues EBANDS = -16132.82642760
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3719.40007010 eV
energy without entropy = 3719.42413232 energy(sigma->0) = 3719.40809084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9110
total energy-change (2. order) :-0.4094072E+03 (-0.1473633E+03)
number of electron 1025.0000277 magnetization
augmentation part 277.6028737 magnetization
Broyden mixing:
rms(total) = 0.20931E+02 rms(broyden)= 0.20928E+02
rms(prec ) = 0.29722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
1.5157 0.6872 0.3291 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -420651.48674304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5084.72639978
PAW double counting = 296167.19125325 -295122.89117359
entropy T*S EENTRO = -0.11244857
eigenvalues EBANDS = -21761.54560195
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3309.99284209 eV
energy without entropy = 3310.10529066 energy(sigma->0) = 3310.03032495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 8957
total energy-change (2. order) : 0.3338432E+03 (-0.9840696E+02)
number of electron 1025.0000304 magnetization
augmentation part 243.4170751 magnetization
Broyden mixing:
rms(total) = 0.14271E+02 rms(broyden)= 0.14267E+02
rms(prec ) = 0.17134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8336
1.9502 1.1116 0.4502 0.4502 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -426329.82764097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5090.30669597
PAW double counting = 310258.60606717 -309151.49655121
entropy T*S EENTRO = 0.00543703
eigenvalues EBANDS = -15817.86915424
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3643.83600999 eV
energy without entropy = 3643.83057296 energy(sigma->0) = 3643.83419764
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9264
total energy-change (2. order) : 0.3096067E+03 (-0.4269529E+02)
number of electron 1025.0000313 magnetization
augmentation part 253.3438837 magnetization
Broyden mixing:
rms(total) = 0.13480E+02 rms(broyden)= 0.13478E+02
rms(prec ) = 0.14096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8281
2.2258 0.8643 0.8643 0.4048 0.4048 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -422672.91493163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5090.53774726
PAW double counting = 342638.21630449 -341320.53049228
entropy T*S EENTRO = 0.00459519
eigenvalues EBANDS = -19375.98171222
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3953.44266705 eV
energy without entropy = 3953.43807186 energy(sigma->0) = 3953.44113532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
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 : 9165
total energy-change (2. order) : 0.2002082E+02 (-0.3896774E+02)
number of electron 1025.0000290 magnetization
augmentation part 240.5662774 magnetization
Broyden mixing:
rms(total) = 0.10097E+02 rms(broyden)= 0.10093E+02
rms(prec ) = 0.10667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
2.4020 1.0326 1.0326 0.4499 0.4499 0.2012 0.2689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 332485.84342037
-Hartree energ DENC = -423328.49356578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5095.31941366
PAW double counting = 357683.42315025 -356275.00152777
entropy T*S EENTRO = -0.01791034
eigenvalues EBANDS = -18795.87723080
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3973.46348545 eV
energy without entropy = 3973.48139579 energy(sigma->0) = 3973.46945556
--------------------------------------------------------------------------------------------------------
----------------------------------------- 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
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 2 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------