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 04:00:04
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- 55 2.12 108 2.12 96 2.12 72 2.12 57 2.12 60 2.12 54 3.00 42 3.00
18 3.00 6 3.00 52 3.00 37 3.00 13 3.00 40 3.00 16 3.00 4 3.00
2 0.395 0.191 0.556- 110 1.40 77 1.75 151 2.08 29 2.16 76 2.17 58 2.27 47 2.69 32 2.71
20 3.46
3 0.037 0.938 0.474- 92 1.00 132 1.40 141 1.70 59 1.81 106 1.83 5 1.86 50 1.88 149 1.89
95 2.21 70 2.26 94 2.31 65 2.33 104 2.38 58 2.52 15 2.70 39 2.72
4 0.239 0.238 0.359- 83 1.65 27 1.80 26 1.97 60 2.12 81 2.12 63 2.12 75 2.12 57 2.12
23 2.17 148 2.33 8 2.63 9 2.76 21 2.77 11 2.98 10 3.00 22 3.00
5 0.967 0.755 0.452- 50 0.38 106 0.69 15 1.38 132 1.78 3 1.86 71 1.86 70 2.30 95 2.38
149 2.51 51 2.76 52 2.98 39 3.00 46 3.13 35 3.18 14 3.43
6 0.239 0.238 0.206- 60 2.12 79 2.12 73 2.12 61 2.12 55 2.12 25 3.00 7 3.00 19 3.00
1 3.00 12 3.00 24 3.00 42 3.00 18 3.00 27 3.47
7 0.072 0.405 0.282- 8 1.11 61 2.12 102 2.12 96 2.12 66 2.12 63 2.12 60 2.12 148 2.22
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 0.020 0.384 0.318- 7 1.11 63 1.24 148 1.38 96 1.93 40 2.02 102 2.21 46 2.28 60 2.56
4 2.63 43 2.72 10 2.83 1 3.01 13 3.37
9 0.066 0.246 0.441- 123 1.23 98 1.26 44 1.66 152 1.72 65 1.80 100 2.33 58 2.36 94 2.41
29 2.44 149 2.48 83 2.62 40 2.70 4 2.76 148 2.79 3 2.93 39 3.31
10 0.239 0.572 0.359- 148 1.95 33 1.98 81 2.12 63 2.12 66 2.12 87 2.12 69 2.12 26 2.55
8 2.83 28 3.00 4 3.00 46 3.00 25 3.00 7 3.00 31 3.00 13 3.00
11 0.377 0.987 0.412- 21 0.51 75 1.69 83 1.70 23 1.78 129 1.83 16 2.07 34 2.42 88 2.53
4 2.98 29 3.03 33 3.21 22 3.23 20 3.36
12 0.239 0.572 0.206- 66 2.12 79 2.12 61 2.12 85 2.12 67 2.12 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- 35 1.80 67 2.12 108 2.12 102 2.12 69 2.12 72 2.12 66 2.12 54 3.00
48 3.00 18 3.00 12 3.00 49 3.00 1 3.00 7 3.00 52 3.00 46 3.00
14 0.187 0.798 0.552- 68 1.50 132 1.73 59 1.82 104 1.99 70 2.17 38 2.27 62 2.29 47 2.79
3 2.85 15 2.97 50 3.11 5 3.43
15 0.051 0.638 0.470- 71 0.72 50 1.06 5 1.38 132 1.80 70 1.82 68 1.89 106 2.00 100 2.42
64 2.48 62 2.49 3 2.70 51 2.94 14 2.97 33 3.02 46 3.40
16 0.239 0.905 0.359- 11 2.07 75 2.12 57 2.12 72 2.12 87 2.12 69 2.12 35 2.44 21 2.44
149 2.48 23 2.60 34 3.00 4 3.00 52 3.00 19 3.00 1 3.00 31 3.00
17 0.792 0.796 0.690- 56 1.31 41 1.47 133 2.04 74 2.42
18 0.239 0.905 0.206- 145 1.49 136 1.84 72 2.12 73 2.12 55 2.12 85 2.12 67 2.12 19 3.00
1 3.00 31 3.00 13 3.00 36 3.00 54 3.00 6 3.00 12 3.00
19 0.406 0.072 0.282- 27 1.90 73 2.12 90 2.12 72 2.12 78 2.12 75 2.12 60 2.12 23 2.39
36 3.00 18 3.00 24 3.00 6 3.00 34 3.00 31 3.00 37 3.00 16 3.00
20 0.644 0.202 0.460- 45 0.92 76 1.54 39 2.16 101 2.37 94 2.40 95 2.61 82 2.64 22 2.91
21 2.96 44 3.09 29 3.17 23 3.28 11 3.36 26 3.41 2 3.46
21 0.390 0.040 0.417- 11 0.51 83 1.33 23 1.61 75 1.66 16 2.44 34 2.61 29 2.65 4 2.77
22 2.92 20 2.96 26 3.08 45 3.18 27 3.30
22 0.572 0.238 0.359- 23 1.66 26 1.83 27 1.90 81 2.12 75 2.12 78 2.12 99 2.12 93 2.12
45 2.24 20 2.91 21 2.92 4 3.00 28 3.00 34 3.00 25 3.00 19 3.00
23 0.442 0.110 0.367- 75 0.52 83 1.60 21 1.61 22 1.66 11 1.78 27 1.84 4 2.17 34 2.20
26 2.24 19 2.39 16 2.60 45 3.04 20 3.28
24 0.572 0.238 0.206- 144 1.65 139 1.87 78 2.12 79 2.12 73 2.12 97 2.12 91 2.12 25 3.00
19 3.00 43 3.00 37 3.00 30 3.00 6 3.00 36 3.00 42 3.00
25 0.406 0.405 0.282- 27 1.75 79 2.12 84 2.12 66 2.12 78 2.12 81 2.12 60 2.12 26 2.63
30 3.00 24 3.00 12 3.00 6 3.00 28 3.00 31 3.00 43 3.00 22 3.00
26 0.416 0.357 0.376- 81 0.65 22 1.83 27 1.84 4 1.97 83 2.06 23 2.24 28 2.44 10 2.55
75 2.61 25 2.63 33 2.81 45 2.87 21 3.08 20 3.41 29 3.42
27 0.399 0.249 0.320- 25 1.75 81 1.78 60 1.78 4 1.80 26 1.84 23 1.84 78 1.87 22 1.90
19 1.90 75 1.92 83 2.59 21 3.30 10 3.42 7 3.42 28 3.47 6 3.47
28 0.572 0.572 0.359- 81 2.12 87 2.12 99 2.12 84 2.12 105 2.12 26 2.44 33 2.67 25 3.00
10 3.00 22 3.00 43 3.00 31 3.00 49 3.00 34 3.00 46 3.00 27 3.47
29 0.300 0.226 0.485- 58 1.30 65 1.96 2 2.16 83 2.27 64 2.38 9 2.44 151 2.51 21 2.65
44 2.98 11 3.03 20 3.17 26 3.42
30 0.572 0.572 0.206- 84 2.12 79 2.12 85 2.12 97 2.12 103 2.12 25 3.00 43 3.00 31 3.00
49 3.00 24 3.00 12 3.00 36 3.00 48 3.00
31 0.406 0.738 0.282- 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 25 3.00 49 3.00 34 3.00 28 3.00 16 3.00
32 0.595 0.972 0.573- 77 1.98 146 2.06 47 2.18 76 2.37 101 2.53 2 2.71
33 0.346 0.632 0.418- 89 1.75 87 1.98 10 1.98 70 2.31 112 2.44 28 2.67 26 2.81 15 3.02
16 3.11 11 3.21
34 0.572 0.905 0.359- 129 1.26 75 2.12 87 2.12 93 2.12 90 2.12 105 2.12 23 2.20 11 2.42
21 2.61 39 2.94 19 3.00 16 3.00 22 3.00 31 3.00 37 3.00 49 3.00
35 0.997 0.798 0.339- 69 1.02 52 1.38 137 1.65 13 1.80 108 2.02 46 2.26 16 2.44 105 2.45
57 2.61 149 2.61 49 2.86 1 3.00 10 3.03 5 3.18 50 3.46
36 0.572 0.905 0.206- 144 1.66 90 2.12 73 2.12 85 2.12 91 2.12 103 2.12 19 3.00 31 3.00
37 3.00 49 3.00 18 3.00 24 3.00 30 3.00 54 3.00
37 0.739 0.072 0.282- 139 1.23 91 2.12 108 2.12 90 2.12 93 2.12 96 2.12 78 2.12 54 3.00
36 3.00 42 3.00 24 3.00 1 3.00 49 3.00 19 3.00 52 3.00 34 3.00
38 0.998 0.939 0.582- 104 0.63 154 0.81 131 1.22 59 1.74 14 2.27 92 2.39 3 3.00
39 0.776 0.022 0.433- 95 0.95 93 2.13 86 2.13 20 2.16 94 2.18 152 2.34 149 2.38 45 2.38
106 2.40 52 2.58 3 2.72 34 2.94 5 3.00 40 3.06 44 3.13 50 3.31
40 0.906 0.238 0.359- 86 1.12 152 1.37 8 2.02 63 2.12 57 2.12 96 2.12 99 2.12 93 2.12
148 2.32 98 2.45 9 2.70 46 3.00 52 3.00 4 3.00 7 3.00 1 3.00
41 0.754 0.644 0.675- 17 1.47 56 1.59 74 1.82
42 0.906 0.238 0.206- 96 2.12 61 2.12 55 2.12 97 2.12 91 2.12 7 3.00 1 3.00 43 3.00
37 3.00 48 3.00 54 3.00 6 3.00 24 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 8 2.72 48 3.00
30 3.00 42 3.00 24 3.00 7 3.00 25 3.00 49 3.00 46 3.00 28 3.00
44 0.970 0.245 0.492- 94 1.27 123 1.29 65 1.30 98 1.50 9 1.66 100 2.09 92 2.12 58 2.30
152 2.40 101 2.57 3 2.87 29 2.98 20 3.09 39 3.13 45 3.21
45 0.662 0.261 0.434- 20 0.92 22 2.24 152 2.31 39 2.38 76 2.43 99 2.55 82 2.56 98 2.58
100 2.61 26 2.87 40 3.03 23 3.04 21 3.18 44 3.21
46 0.906 0.572 0.359- 137 1.13 148 1.93 63 2.12 99 2.12 69 2.12 102 2.12 105 2.12 35 2.26
8 2.28 7 3.00 40 3.00 10 3.00 43 3.00 13 3.00 49 3.00 52 3.00
47 0.387 0.947 0.612- 77 1.99 114 2.00 32 2.18 2 2.69 14 2.79
48 0.906 0.572 0.206- 135 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 42 3.00 12 3.00 30 3.00 54 3.00
49 0.739 0.738 0.282- 103 2.12 105 2.12 108 2.12 102 2.12 90 2.12 84 2.12 35 2.86 54 3.00
48 3.00 36 3.00 30 3.00 13 3.00 37 3.00 31 3.00 43 3.00 52 3.00
50 0.990 0.737 0.462- 5 0.38 106 0.97 15 1.06 132 1.52 71 1.63 3 1.88 70 2.04 68 2.31
95 2.63 51 2.68 14 3.11 39 3.31 46 3.33 52 3.34 35 3.46
51 0.761 0.655 0.519- 107 1.17 128 1.84 80 1.98 62 2.51 106 2.54 50 2.68 5 2.76 15 2.94
52 0.906 0.905 0.359- 35 1.38 149 1.93 137 1.98 86 2.07 57 2.12 69 2.12 93 2.12 108 2.12
105 2.12 39 2.58 5 2.98 1 3.00 16 3.00 40 3.00 13 3.00 37 3.00
53 0.897 0.637 0.920-
54 0.906 0.905 0.206- 135 1.87 108 2.12 55 2.12 67 2.12 91 2.12 103 2.12 1 3.00 13 3.00
37 3.00 49 3.00 42 3.00 18 3.00 48 3.00 36 3.00
55 0.072 0.072 0.206- 1 2.12 54 2.12 42 2.12 18 2.12 6 2.12
56 0.775 0.711 0.728- 17 1.31 74 1.32 41 1.59
57 0.072 0.072 0.359- 149 1.61 52 2.12 16 2.12 40 2.12 1 2.12 4 2.12 35 2.61
58 0.200 0.143 0.506- 65 1.01 29 1.30 151 1.70 2 2.27 44 2.30 9 2.36 3 2.52
59 0.114 0.977 0.533- 141 0.64 104 1.30 92 1.40 38 1.74 3 1.81 14 1.82
60 0.239 0.238 0.282- 27 1.78 6 2.12 4 2.12 25 2.12 7 2.12 19 2.12 1 2.12 8 2.56
61 0.072 0.405 0.206- 7 2.12 48 2.12 42 2.12 12 2.12 6 2.12
62 0.009 0.615 0.558- 14 2.29 15 2.49 51 2.51
63 0.072 0.405 0.359- 148 0.28 8 1.24 46 2.12 40 2.12 10 2.12 7 2.12 4 2.12
64 0.246 0.477 0.505- 29 2.38 15 2.48
65 0.094 0.177 0.501- 58 1.01 44 1.30 92 1.68 9 1.80 29 1.96 3 2.33
66 0.239 0.572 0.282- 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- 135 0.73 13 2.12 54 2.12 48 2.12 18 2.12 12 2.12
68 0.210 0.721 0.505- 70 0.88 14 1.50 89 1.78 15 1.89 50 2.31
69 0.072 0.738 0.359- 35 1.02 52 2.12 46 2.12 13 2.12 16 2.12 10 2.12
70 0.212 0.759 0.476- 68 0.88 89 1.73 15 1.82 50 2.04 14 2.17 3 2.26 5 2.30 33 2.31
71 0.051 0.567 0.458- 15 0.72 50 1.63 5 1.86
72 0.239 0.905 0.282- 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- 19 2.12 36 2.12 18 2.12 24 2.12 6 2.12
74 0.703 0.585 0.735- 56 1.32 41 1.82 17 2.42
75 0.406 0.072 0.359- 23 0.52 21 1.66 11 1.69 83 1.73 27 1.92 34 2.12 16 2.12 22 2.12
19 2.12 4 2.12 26 2.61
76 0.582 0.146 0.509- 20 1.54 101 1.68 2 2.17 32 2.37 45 2.43
77 0.398 0.001 0.542- 146 1.27 2 1.75 32 1.98 47 1.99
78 0.572 0.238 0.282- 27 1.87 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 0.585 0.612 0.559- 107 1.55 51 1.98
81 0.406 0.405 0.359- 26 0.65 27 1.78 28 2.12 22 2.12 10 2.12 25 2.12 4 2.12
82 0.511 0.458 0.479- 45 2.56 20 2.64
83 0.326 0.168 0.406- 21 1.33 23 1.60 4 1.65 11 1.70 75 1.73 26 2.06 29 2.27 27 2.59
9 2.62
84 0.572 0.572 0.282- 30 2.12 25 2.12 31 2.12 43 2.12 28 2.12 49 2.12
85 0.406 0.738 0.206- 31 2.12 36 2.12 30 2.12 18 2.12 12 2.12
86 0.859 0.128 0.369- 40 1.12 93 1.23 152 1.50 52 2.07 39 2.13
87 0.406 0.738 0.359- 33 1.98 34 2.12 28 2.12 31 2.12 16 2.12 10 2.12
88 0.552 0.812 0.455- 112 1.77 11 2.53
89 0.384 0.674 0.478- 112 0.87 70 1.73 33 1.75 68 1.78
90 0.572 0.905 0.282- 36 2.12 19 2.12 31 2.12 37 2.12 34 2.12 49 2.12
91 0.739 0.072 0.206- 139 1.20 144 1.22 37 2.12 54 2.12 36 2.12 42 2.12 24 2.12
92 0.005 0.013 0.499- 3 1.00 59 1.40 94 1.57 65 1.68 44 2.12 38 2.39
93 0.739 0.072 0.359- 86 1.23 52 2.12 34 2.12 37 2.12 40 2.12 22 2.12 39 2.13
94 0.882 0.135 0.493- 44 1.27 92 1.57 39 2.18 3 2.31 20 2.40 9 2.41
95 0.796 0.956 0.459- 39 0.95 106 1.73 3 2.21 5 2.38 20 2.61 50 2.63
96 0.906 0.238 0.282- 8 1.93 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- 43 2.12 48 2.12 30 2.12 42 2.12 24 2.12
98 0.943 0.310 0.443- 123 1.10 100 1.22 152 1.23 9 1.26 44 1.50 40 2.45 45 2.58
99 0.739 0.405 0.359- 46 2.12 28 2.12 43 2.12 40 2.12 22 2.12 45 2.55
100 0.888 0.429 0.455- 98 1.22 44 2.09 9 2.33 15 2.42 45 2.61
101 0.732 0.196 0.541- 118 0.61 76 1.68 20 2.37 32 2.53 44 2.57
102 0.906 0.572 0.282- 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12 8 2.21
103 0.739 0.738 0.206- 49 2.12 54 2.12 36 2.12 48 2.12 30 2.12
104 0.008 0.925 0.560- 38 0.63 154 1.25 59 1.30 14 1.99 3 2.38
105 0.739 0.738 0.359- 137 1.19 49 2.12 52 2.12 46 2.12 34 2.12 28 2.12 35 2.45
106 0.903 0.797 0.454- 5 0.69 50 0.97 95 1.73 3 1.83 15 2.00 39 2.40 51 2.54
107 0.739 0.551 0.543- 51 1.17 80 1.55
108 0.906 0.905 0.282- 35 2.02 54 2.12 1 2.12 37 2.12 13 2.12 52 2.12 49 2.12
109 0.128 0.121 0.685- 114 1.69
110 0.443 0.325 0.576- 2 1.40
111 0.467 0.690 0.773- 117 1.38
112 0.466 0.684 0.495- 89 0.87 88 1.77 33 2.44
113 0.401 0.704 0.089-
114 0.217 0.076 0.633- 109 1.69 47 2.00
115 0.798 0.688 0.811-
116 0.164 0.290 0.849-
117 0.328 0.702 0.793- 111 1.38
118 0.789 0.230 0.545- 101 0.61
119 0.538 0.759 0.603-
120 0.376 0.883 0.042-
121 0.452 0.040 0.688-
122 0.611 0.934 0.764-
123 0.945 0.190 0.450- 98 1.10 9 1.23 152 1.27 44 1.29
124 0.708 0.382 0.577-
125 0.141 0.210 0.061-
126 0.936 0.495 0.061-
127 0.114 0.537 0.994-
128 0.825 0.849 0.521- 51 1.84
129 0.527 0.856 0.399- 34 1.26 11 1.83
130 0.091 0.928 0.820-
131 0.049 0.978 0.620- 38 1.22
132 0.094 0.813 0.498- 3 1.40 50 1.52 14 1.73 5 1.78 15 1.80
133 0.809 0.021 0.697- 17 2.04
134 0.486 0.557 0.655-
135 0.994 0.717 0.205- 67 0.73 48 1.53 54 1.87
136 0.344 0.901 0.149- 18 1.84
137 0.861 0.689 0.358- 46 1.13 105 1.19 35 1.65 52 1.98
138 0.333 0.009 0.698-
139 0.706 0.129 0.243- 91 1.20 37 1.23 24 1.87
140 0.723 0.223 0.943-
141 0.155 0.007 0.517- 59 0.64 3 1.70
142 0.088 0.779 0.991-
143 0.610 0.122 0.755-
144 0.619 0.072 0.185- 91 1.22 24 1.65 36 1.66
145 0.130 0.932 0.166- 18 1.49
146 0.424 0.863 0.538- 77 1.27 32 2.06
147 0.621 0.361 0.850-
148 0.071 0.435 0.361- 63 0.28 8 1.38 46 1.93 10 1.95 7 2.22 40 2.32 4 2.33 9 2.79
149 0.028 0.992 0.409- 57 1.61 3 1.89 52 1.93 39 2.38 16 2.48 9 2.48 5 2.51 35 2.61
150 0.303 0.623 0.622-
151 0.166 0.198 0.564- 58 1.70 2 2.08 29 2.51
152 0.904 0.234 0.408- 98 1.23 123 1.27 40 1.37 86 1.50 9 1.72 45 2.31 39 2.34 44 2.40
153 0.412 0.045 0.896-
154 0.921 0.915 0.595- 38 0.81 104 1.25
-----------------------------------------------------------------------------
| |
| 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
0.395308400 0.190842810 0.555783950
0.036524550 0.937962000 0.474276410
0.239006170 0.238443510 0.358589350
0.967120870 0.755208420 0.452263670
0.239006170 0.238443510 0.205611680
0.072339500 0.405110180 0.282100510
0.019859050 0.384104480 0.317612630
0.066326030 0.245675230 0.440830070
0.239006170 0.571776840 0.358589350
0.376886800 0.987082170 0.412347310
0.239006170 0.571776840 0.205611680
0.072339500 0.738443510 0.282100510
0.186535150 0.797549200 0.552462680
0.050603260 0.638387100 0.469619180
0.239006170 0.905110180 0.358589350
0.792258880 0.796499540 0.690197050
0.239006170 0.905110180 0.205611680
0.405672840 0.071776840 0.282100510
0.643609160 0.202444890 0.460467430
0.390365670 0.039796920 0.417194720
0.572339500 0.238443510 0.358589350
0.441744860 0.110360840 0.366613090
0.572339500 0.238443510 0.205611680
0.405672840 0.405110180 0.282100510
0.415765740 0.356772600 0.375654540
0.399188300 0.248606990 0.319582910
0.572339500 0.571776840 0.358589350
0.300343540 0.225610960 0.485165990
0.572339500 0.571776840 0.205611680
0.405672840 0.738443510 0.282100510
0.594977970 0.971676980 0.572737720
0.346403010 0.632047620 0.417908900
0.572339500 0.905110180 0.358589350
0.997174650 0.798018340 0.338943160
0.572339500 0.905110180 0.205611680
0.739006170 0.071776840 0.282100510
0.998198400 0.939281600 0.581680790
0.775741930 0.021511570 0.432547220
0.905672840 0.238443510 0.358589350
0.754246850 0.644233500 0.674990150
0.905672840 0.238443510 0.205611680
0.739006170 0.405110180 0.282100510
0.970144860 0.244645870 0.492007230
0.661897440 0.260568890 0.433782890
0.905672840 0.571776840 0.358589350
0.386706350 0.947468400 0.612134380
0.905672840 0.571776840 0.205611680
0.739006170 0.738443510 0.282100510
0.989926110 0.737216080 0.462299940
0.761484520 0.654935100 0.518512580
0.905672840 0.905110180 0.358589350
0.896502440 0.637186190 0.920163660
0.905672840 0.905110180 0.205611680
0.072339500 0.071776840 0.205611680
0.775016340 0.710717990 0.727832630
0.072339500 0.071776840 0.358589350
0.200108350 0.143325660 0.506250190
0.114199450 0.977240830 0.532946480
0.239006170 0.238443510 0.282100510
0.072339500 0.405110180 0.205611680
0.009236320 0.615357990 0.557995670
0.072339500 0.405110180 0.358589350
0.246304490 0.477284670 0.504934810
0.094040630 0.176505330 0.500979770
0.239006170 0.571776840 0.282100510
0.072339500 0.738443510 0.205611680
0.210002400 0.720525070 0.504944640
0.072339500 0.738443510 0.358589350
0.212020470 0.758980060 0.475740970
0.051119440 0.566801840 0.458038310
0.239006170 0.905110180 0.282100510
0.405672840 0.071776840 0.205611680
0.702597460 0.585203180 0.735416570
0.405672840 0.071776840 0.358589350
0.582081390 0.145602360 0.508771350
0.397786040 0.000610540 0.542429810
0.572339500 0.238443510 0.282100510
0.405672840 0.405110180 0.205611680
0.585293850 0.611983690 0.558705690
0.405672840 0.405110180 0.358589350
0.511297660 0.457542580 0.479253040
0.325721300 0.168165750 0.405894290
0.572339500 0.571776840 0.282100510
0.405672840 0.738443510 0.205611680
0.858969030 0.127818840 0.369335120
0.405672840 0.738443510 0.358589350
0.552237420 0.812111960 0.455270040
0.383996690 0.674383880 0.478444250
0.572339500 0.905110180 0.282100510
0.739006170 0.071776840 0.205611680
0.005104260 0.012906220 0.498899870
0.739006170 0.071776840 0.358589350
0.882255620 0.134783010 0.492778160
0.795868630 0.955677410 0.458615830
0.905672840 0.238443510 0.282100510
0.739006170 0.405110180 0.205611680
0.942655480 0.310238040 0.443004820
0.739006170 0.405110180 0.358589350
0.888385150 0.429246500 0.454702940
0.732171220 0.196263570 0.540834240
0.905672840 0.571776840 0.282100510
0.739006170 0.738443510 0.205611680
0.007579750 0.924853700 0.559599510
0.739006170 0.738443510 0.358589350
0.903407490 0.797190640 0.453996500
0.738819120 0.550995120 0.542653220
0.905672840 0.905110180 0.282100510
0.127911200 0.121139780 0.684506960
0.443084350 0.324798750 0.576442940
0.467077770 0.689864040 0.772647040
0.465994570 0.683968640 0.495027120
0.401280980 0.703767800 0.088822720
0.217210790 0.075618530 0.632911290
0.797814520 0.687521340 0.810774640
0.164010650 0.289873420 0.849422130
0.328283040 0.702419960 0.793051420
0.789126950 0.230442300 0.545048070
0.538440200 0.758949390 0.603152140
0.376099880 0.882734470 0.042074220
0.451747820 0.039871970 0.687865000
0.611084780 0.933858000 0.763594490
0.944932240 0.190223390 0.449704990
0.708274350 0.382297670 0.576796500
0.140676910 0.210157230 0.060549960
0.935935040 0.495126620 0.061135320
0.114322490 0.536873940 0.994339310
0.825305940 0.849175680 0.520558510
0.527011930 0.855858340 0.398623810
0.090732940 0.927636410 0.820122670
0.049184650 0.978483710 0.620281170
0.094457190 0.813177630 0.497800910
0.809408150 0.021189560 0.697164050
0.485691860 0.557373330 0.654771050
0.994419170 0.717394120 0.204915290
0.344268360 0.900805200 0.148609340
0.861232490 0.689294420 0.357937420
0.332957350 0.008585780 0.697906870
0.705678250 0.129401550 0.243204430
0.723308320 0.222573040 0.942932340
0.154964710 0.007001730 0.516500040
0.088240900 0.778627910 0.991017970
0.609899870 0.121682740 0.755327790
0.618941140 0.072488940 0.184991000
0.129870220 0.931657730 0.166230360
0.423820010 0.862679920 0.538372890
0.621047030 0.361339160 0.849926660
0.071340450 0.435451710 0.361454680
0.027828560 0.991703970 0.408512160
0.303344750 0.622922540 0.621555070
0.165775540 0.197842270 0.563795990
0.904437080 0.234491030 0.408117970
0.411964950 0.044842260 0.896484610
0.920751210 0.915146260 0.594715630
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
0.39530840 0.19084281 0.55578395
0.03652455 0.93796200 0.47427641
0.23900617 0.23844351 0.35858935
0.96712087 0.75520842 0.45226367
0.23900617 0.23844351 0.20561168
0.07233950 0.40511018 0.28210051
0.01985905 0.38410448 0.31761263
0.06632603 0.24567523 0.44083007
0.23900617 0.57177684 0.35858935
0.37688680 0.98708217 0.41234731
0.23900617 0.57177684 0.20561168
0.07233950 0.73844351 0.28210051
0.18653515 0.79754920 0.55246268
0.05060326 0.63838710 0.46961918
0.23900617 0.90511018 0.35858935
0.79225888 0.79649954 0.69019705
0.23900617 0.90511018 0.20561168
0.40567284 0.07177684 0.28210051
0.64360916 0.20244489 0.46046743
0.39036567 0.03979692 0.41719472
0.57233950 0.23844351 0.35858935
0.44174486 0.11036084 0.36661309
0.57233950 0.23844351 0.20561168
0.40567284 0.40511018 0.28210051
0.41576574 0.35677260 0.37565454
0.39918830 0.24860699 0.31958291
0.57233950 0.57177684 0.35858935
0.30034354 0.22561096 0.48516599
0.57233950 0.57177684 0.20561168
0.40567284 0.73844351 0.28210051
0.59497797 0.97167698 0.57273772
0.34640301 0.63204762 0.41790890
0.57233950 0.90511018 0.35858935
0.99717465 0.79801834 0.33894316
0.57233950 0.90511018 0.20561168
0.73900617 0.07177684 0.28210051
0.99819840 0.93928160 0.58168079
0.77574193 0.02151157 0.43254722
0.90567284 0.23844351 0.35858935
0.75424685 0.64423350 0.67499015
0.90567284 0.23844351 0.20561168
0.73900617 0.40511018 0.28210051
0.97014486 0.24464587 0.49200723
0.66189744 0.26056889 0.43378289
0.90567284 0.57177684 0.35858935
0.38670635 0.94746840 0.61213438
0.90567284 0.57177684 0.20561168
0.73900617 0.73844351 0.28210051
0.98992611 0.73721608 0.46229994
0.76148452 0.65493510 0.51851258
0.90567284 0.90511018 0.35858935
0.89650244 0.63718619 0.92016366
0.90567284 0.90511018 0.20561168
0.07233950 0.07177684 0.20561168
0.77501634 0.71071799 0.72783263
0.07233950 0.07177684 0.35858935
0.20010835 0.14332566 0.50625019
0.11419945 0.97724083 0.53294648
0.23900617 0.23844351 0.28210051
0.07233950 0.40511018 0.20561168
0.00923632 0.61535799 0.55799567
0.07233950 0.40511018 0.35858935
0.24630449 0.47728467 0.50493481
0.09404063 0.17650533 0.50097977
0.23900617 0.57177684 0.28210051
0.07233950 0.73844351 0.20561168
0.21000240 0.72052507 0.50494464
0.07233950 0.73844351 0.35858935
0.21202047 0.75898006 0.47574097
0.05111944 0.56680184 0.45803831
0.23900617 0.90511018 0.28210051
0.40567284 0.07177684 0.20561168
0.70259746 0.58520318 0.73541657
0.40567284 0.07177684 0.35858935
0.58208139 0.14560236 0.50877135
0.39778604 0.00061054 0.54242981
0.57233950 0.23844351 0.28210051
0.40567284 0.40511018 0.20561168
0.58529385 0.61198369 0.55870569
0.40567284 0.40511018 0.35858935
0.51129766 0.45754258 0.47925304
0.32572130 0.16816575 0.40589429
0.57233950 0.57177684 0.28210051
0.40567284 0.73844351 0.20561168
0.85896903 0.12781884 0.36933512
0.40567284 0.73844351 0.35858935
0.55223742 0.81211196 0.45527004
0.38399669 0.67438388 0.47844425
0.57233950 0.90511018 0.28210051
0.73900617 0.07177684 0.20561168
0.00510426 0.01290622 0.49889987
0.73900617 0.07177684 0.35858935
0.88225562 0.13478301 0.49277816
0.79586863 0.95567741 0.45861583
0.90567284 0.23844351 0.28210051
0.73900617 0.40511018 0.20561168
0.94265548 0.31023804 0.44300482
0.73900617 0.40511018 0.35858935
0.88838515 0.42924650 0.45470294
0.73217122 0.19626357 0.54083424
0.90567284 0.57177684 0.28210051
0.73900617 0.73844351 0.20561168
0.00757975 0.92485370 0.55959951
0.73900617 0.73844351 0.35858935
0.90340749 0.79719064 0.45399650
0.73881912 0.55099512 0.54265322
0.90567284 0.90511018 0.28210051
0.12791120 0.12113978 0.68450696
0.44308435 0.32479875 0.57644294
0.46707777 0.68986404 0.77264704
0.46599457 0.68396864 0.49502712
0.40128098 0.70376780 0.08882272
0.21721079 0.07561853 0.63291129
0.79781452 0.68752134 0.81077464
0.16401065 0.28987342 0.84942213
0.32828304 0.70241996 0.79305142
0.78912695 0.23044230 0.54504807
0.53844020 0.75894939 0.60315214
0.37609988 0.88273447 0.04207422
0.45174782 0.03987197 0.68786500
0.61108478 0.93385800 0.76359449
0.94493224 0.19022339 0.44970499
0.70827435 0.38229767 0.57679650
0.14067691 0.21015723 0.06054996
0.93593504 0.49512662 0.06113532
0.11432249 0.53687394 0.99433931
0.82530594 0.84917568 0.52055851
0.52701193 0.85585834 0.39862381
0.09073294 0.92763641 0.82012267
0.04918465 0.97848371 0.62028117
0.09445719 0.81317763 0.49780091
0.80940815 0.02118956 0.69716405
0.48569186 0.55737333 0.65477105
0.99441917 0.71739412 0.20491529
0.34426836 0.90080520 0.14860934
0.86123249 0.68929442 0.35793742
0.33295735 0.00858578 0.69790687
0.70567825 0.12940155 0.24320443
0.72330832 0.22257304 0.94293234
0.15496471 0.00700173 0.51650004
0.08824090 0.77862791 0.99101797
0.60989987 0.12168274 0.75532779
0.61894114 0.07248894 0.18499100
0.12987022 0.93165773 0.16623036
0.42382001 0.86267992 0.53837289
0.62104703 0.36133916 0.84992666
0.07134045 0.43545171 0.36145468
0.02782856 0.99170397 0.40851216
0.30334475 0.62292254 0.62155507
0.16577554 0.19784227 0.56379599
0.90443708 0.23449103 0.40811797
0.41196495 0.04484226 0.89648461
0.92075121 0.91514626 0.59471563
position of ions in cartesian coordinates (Angst):
0.65080376 0.64574178 7.82067244
3.55639993 1.71692116 15.40799845
0.32859384 8.43839389 13.14836491
2.15022379 2.14516181 9.94117255
8.70072225 6.79424765 12.53810572
2.15022379 2.14516181 5.70017260
0.65080376 3.64458184 7.82067244
0.17866234 3.45560364 8.80517494
0.59670346 2.21022212 12.22113203
2.15022379 5.14400178 9.94117255
3.39066963 8.88030448 11.43150448
2.15022379 5.14400178 5.70017260
0.65080376 6.64342181 7.82067244
1.67816721 7.17516733 15.31592288
0.45525324 5.74326231 13.01925253
2.15022379 8.14284184 9.94117255
7.12757286 7.16572404 19.13433282
2.15022379 8.14284184 5.70017260
3.64964382 0.64574178 7.82067244
5.79024268 1.82129950 12.76553856
3.51193256 0.35803379 11.56588922
5.14906376 2.14516181 9.94117255
3.97416647 0.99286350 10.16361469
5.14906376 2.14516181 5.70017260
3.64964382 3.64458184 7.82067244
3.74044480 3.20971183 10.41427081
3.59130552 2.23659776 8.85979701
5.14906376 5.14400178 9.94117255
2.70204666 2.02971351 13.45025674
5.14906376 5.14400178 5.70017260
3.64964382 6.64342181 7.82067244
5.35273121 8.74171138 15.87800781
3.11642161 5.68622905 11.58568843
5.14906376 8.14284184 9.94117255
8.97110168 7.17938796 9.39652122
5.14906376 8.14284184 5.70017260
6.64848379 0.64574178 7.82067244
8.98031187 8.45026570 16.12593654
6.97897779 0.19352927 11.99150658
8.14790382 2.14516181 9.94117255
6.78559687 5.79585957 18.71275193
8.14790382 2.14516181 5.70017260
6.64848379 3.64458184 7.82067244
8.72792764 2.20096146 13.63991644
5.95477356 2.34421323 12.02576306
8.14790382 5.14400178 9.94117255
3.47901141 8.52391841 16.97020142
8.14790382 5.14400178 5.70017260
6.64848379 6.64342181 7.82067244
8.90589005 6.63237921 12.81634124
6.85071071 5.89213673 14.37472426
8.14790382 8.14284184 9.94117255
8.06540213 5.73245830 25.50969715
8.14790382 8.14284184 5.70017260
0.65080376 0.64574178 5.70017260
6.97245000 6.39398861 20.17770400
0.65080376 0.64574178 9.94117255
1.80027877 1.28943217 14.03477402
1.02739764 8.79176667 14.77487527
2.15022379 2.14516181 7.82067244
0.65080376 3.64458184 5.70017260
0.08309474 5.53608046 15.46931396
0.65080376 3.64458184 9.94117255
2.21588327 4.29390108 13.99830774
0.84603841 1.58793373 13.88866216
2.15022379 5.14400178 7.82067244
0.65080376 6.64342181 5.70017260
1.88929079 6.48221820 13.99858025
0.65080376 6.64342181 9.94117255
1.90744640 6.82817929 13.18896691
0.45989706 5.09924409 12.69819607
2.15022379 8.14284184 7.82067244
3.64964382 0.64574178 5.70017260
6.32093210 5.26479211 20.38795357
3.64964382 0.64574178 9.94117255
5.23670687 1.30991454 14.10466814
3.57869006 0.00549274 15.03778162
5.14906376 2.14516181 7.82067244
3.64964382 3.64458184 5.70017260
5.26560783 5.50572351 15.48899784
3.64964382 3.64458184 9.94117255
4.59989962 4.11629097 13.28633203
2.93035819 1.51290653 11.25260740
5.14906376 5.14400178 7.82067244
3.64964382 6.64342181 5.70017260
7.72773206 1.14992475 10.23907753
3.64964382 6.64342181 9.94117255
4.96821499 7.30618149 12.62145132
3.45463390 6.06710806 13.26390994
5.14906376 8.14284184 7.82067244
6.64848379 0.64574178 5.70017260
0.04592058 0.11611107 13.83100110
6.64848379 0.64574178 9.94117255
7.93723033 1.21257805 13.66128893
7.16004805 8.59777093 12.71420666
8.14790382 2.14516181 7.82067244
6.64848379 3.64458184 5.70017260
8.48061888 2.79106273 12.28142262
6.64848379 3.64458184 9.94117255
7.99237477 3.86172472 12.60572961
6.58699302 1.76568913 14.99354764
8.14790382 5.14400178 7.82067244
6.64848379 6.64342181 5.70017260
0.06819137 8.32046481 15.51377722
6.64848379 6.64342181 9.94117255
8.12752355 7.17194154 12.58614497
6.64680099 4.95703862 15.04397522
8.14790382 8.14284184 7.82067244
1.15075567 1.08983645 18.97658645
3.98621722 2.92205845 15.98072763
4.20207450 6.20637563 21.42009389
4.19232947 6.15333755 13.72363685
3.61013236 6.33146109 2.46243227
1.95414122 0.68030362 17.54619969
7.17755429 6.18529949 22.47710534
1.47552509 2.60785202 23.54852971
2.95340494 6.31933522 21.98576452
7.09939639 2.07317876 15.11036764
4.84408803 6.82790337 16.72118678
3.38359009 7.94153831 1.16642360
4.06415830 0.35870898 19.06968140
5.49763644 8.40147217 21.16913005
8.50110180 1.71134853 12.46717144
6.37200436 3.43934863 15.99052937
1.26560263 1.89068372 1.67862654
8.42015831 4.45441654 1.69485448
1.02850457 4.82999714 27.56606869
7.42488140 7.63962599 14.43144357
4.74127337 7.69974667 11.05104788
0.81628071 8.34549952 22.73626078
0.44249069 8.80294827 17.19605488
0.84978600 7.31576881 13.80053463
7.28185661 0.19063230 19.32747896
4.36953653 5.01442031 18.15221782
8.94631195 6.45405055 5.68086658
3.09721719 8.10411200 4.11989673
7.74809532 6.20125104 9.92309909
2.99545746 0.07724214 19.34807216
6.34864849 1.16416363 6.74235641
6.50725777 2.00238281 26.14091326
1.39414311 0.06299120 14.31893061
0.79386102 7.00494156 27.47399118
5.48697638 1.09472120 20.93995232
5.56831634 0.65214820 5.12850549
1.16838003 8.38167740 4.60840427
3.81290520 7.76111715 14.92531163
5.58726203 3.25079498 23.56251680
0.64181579 3.91755002 10.02060809
0.25036020 8.92188460 11.32518261
2.72904711 5.60413509 17.23137121
1.49140296 1.77989194 15.63011623
8.13678628 2.10960324 11.31425448
3.70625091 0.40342429 24.85324284
8.28355668 8.23313163 16.48730141
--------------------------------------------------------------------------------------------------------
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 2631
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) :-0.4787158E+04 (-0.7284259E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.03319943
eigenvalues EBANDS = -33917.32029565
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4787.15782225 eV
energy without entropy = -4787.12462283 energy(sigma->0) = -4787.14675578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.1121174E+05 (-0.1458049E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.04948170
eigenvalues EBANDS = -22705.56514455
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6424.58104657 eV
energy without entropy = 6424.63052827 energy(sigma->0) = 6424.59754047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.5324145E+02 (-0.3162128E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.00718224
eigenvalues EBANDS = -22652.38036096
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6477.82249410 eV
energy without entropy = 6477.81531186 energy(sigma->0) = 6477.82010002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.8618936E+03 (-0.1136126E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.03477667
eigenvalues EBANDS = -23514.23201311
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5615.92888304 eV
energy without entropy = 5615.96365971 energy(sigma->0) = 5615.94047526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.1226873E+04 (-0.1457558E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.04719755
eigenvalues EBANDS = -24741.09285051
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4389.05562476 eV
energy without entropy = 4389.10282231 energy(sigma->0) = 4389.07135727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.8618888E+02 (-0.4123628E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.06442543
eigenvalues EBANDS = -24827.26450484
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4302.86674255 eV
energy without entropy = 4302.93116799 energy(sigma->0) = 4302.88821770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.1508435E+04 (-0.3580268E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.05858525
eigenvalues EBANDS = -26335.82244894
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2794.43180914 eV
energy without entropy = 2794.37322388 energy(sigma->0) = 2794.41228072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) : 0.2842406E+03 (-0.5252424E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.06271219
eigenvalues EBANDS = -26051.46054463
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3078.67241600 eV
energy without entropy = 3078.73512819 energy(sigma->0) = 3078.69332006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 9528
total energy-change (2. order) : 0.1514290E+04 (-0.2001781E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.05532100
eigenvalues EBANDS = -24537.17771926
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4592.96263257 eV
energy without entropy = 4593.01795356 energy(sigma->0) = 4592.98107290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9675
total energy-change (2. order) :-0.4643516E+03 (-0.3090702E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.01779608
eigenvalues EBANDS = -25001.56681937
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4128.61105737 eV
energy without entropy = 4128.62885345 energy(sigma->0) = 4128.61698940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 9750
total energy-change (2. order) :-0.2160569E+02 (-0.1300893E+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 = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.00408952
eigenvalues EBANDS = -25023.18621910
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4107.00536420 eV
energy without entropy = 4107.00945372 energy(sigma->0) = 4107.00672737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9830
total energy-change (2. order) :-0.9443132E+02 (-0.9962345E+02)
number of electron 1024.9999779 magnetization
augmentation part 307.4339063 magnetization
Broyden mixing:
rms(total) = 0.32933E+03 rms(broyden)= 0.32933E+03
rms(prec ) = 0.32956E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -684770.57380057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5003.74132391
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.02912723
eigenvalues EBANDS = -25117.59250236
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4012.57404323 eV
energy without entropy = 4012.60317046 energy(sigma->0) = 4012.58375231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 9305
total energy-change (2. order) :-0.5270151E+03 (-0.5765776E+03)
number of electron 1024.9999946 magnetization
augmentation part 261.9488023 magnetization
Broyden mixing:
rms(total) = 0.11507E+03 rms(broyden)= 0.11507E+03
rms(prec ) = 0.11568E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
1.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -702309.78218135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5088.13102542
PAW double counting = 11510748.25687834-11509861.14405156
entropy T*S EENTRO = -0.04178399
eigenvalues EBANDS = -8082.88516914
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3485.55890185 eV
energy without entropy = 3485.60068583 energy(sigma->0) = 3485.57282984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 9596
total energy-change (2. order) :-0.1230409E+04 (-0.4728658E+03)
number of electron 1024.9999952 magnetization
augmentation part 301.8993774 magnetization
Broyden mixing:
rms(total) = 0.12274E+03 rms(broyden)= 0.12274E+03
rms(prec ) = 0.12419E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.0723 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -683897.47163632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5071.65792993
PAW double counting = 23908761.64073647-23907849.48297703
entropy T*S EENTRO = -0.01405465
eigenvalues EBANDS = -27734.20447108
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2255.14971145 eV
energy without entropy = 2255.16376610 energy(sigma->0) = 2255.15439633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 7 4 1
eigenvalue-minimisations : 9319
total energy-change (2. order) : 0.1491568E+04 (-0.3576044E+03)
number of electron 1025.0000019 magnetization
augmentation part 271.2388519 magnetization
Broyden mixing:
rms(total) = 0.99740E+02 rms(broyden)= 0.99739E+02
rms(prec ) = 0.10034E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8474
1.7593 0.4523 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -695559.72375083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5114.76875275
PAW double counting = 38728314.61718770-38727313.64769323
entropy T*S EENTRO = -0.03884317
eigenvalues EBANDS = -14712.28245228
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3746.71738508 eV
energy without entropy = 3746.75622825 energy(sigma->0) = 3746.73033281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9431
total energy-change (2. order) : 0.7059761E+03 (-0.1333845E+03)
number of electron 1024.9999878 magnetization
augmentation part 259.9768592 magnetization
Broyden mixing:
rms(total) = 0.54331E+02 rms(broyden)= 0.54330E+02
rms(prec ) = 0.54868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
1.7408 0.4808 0.2782 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -692838.37013898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5109.94266839
PAW double counting = 32064374.31268923-32063350.45629162
entropy T*S EENTRO = 0.01489008
eigenvalues EBANDS = -16745.77451776
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4452.69348348 eV
energy without entropy = 4452.67859340 energy(sigma->0) = 4452.68852012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9670
total energy-change (2. order) : 0.1071858E+03 (-0.7693207E+02)
number of electron 1024.9999896 magnetization
augmentation part 254.9647789 magnetization
Broyden mixing:
rms(total) = 0.43622E+02 rms(broyden)= 0.43622E+02
rms(prec ) = 0.44346E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
1.7552 0.3255 0.3255 0.4941 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -691666.34943168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5110.77419438
PAW double counting = 31375982.24757584-31374929.24175727
entropy T*S EENTRO = 0.03481201
eigenvalues EBANDS = -17840.61025694
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4559.87932047 eV
energy without entropy = 4559.84450846 energy(sigma->0) = 4559.86771647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.1406174E+03 (-0.4012543E+02)
number of electron 1024.9999849 magnetization
augmentation part 248.2161363 magnetization
Broyden mixing:
rms(total) = 0.47209E+02 rms(broyden)= 0.47208E+02
rms(prec ) = 0.47728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
1.7601 0.4689 0.4689 0.4883 0.3376 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -691027.58482973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5112.83562634
PAW double counting = 31400855.00213304-31399741.57371633
entropy T*S EENTRO = -0.01228435
eigenvalues EBANDS = -18401.19435375
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4700.49675936 eV
energy without entropy = 4700.50904371 energy(sigma->0) = 4700.50085414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9513
total energy-change (2. order) :-0.7582924E+02 (-0.3653988E+02)
number of electron 1024.9999912 magnetization
augmentation part 247.0748047 magnetization
Broyden mixing:
rms(total) = 0.41111E+02 rms(broyden)= 0.41111E+02
rms(prec ) = 0.42049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
1.7254 0.7329 0.7329 0.5142 0.4441 0.4441 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -690857.69102281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5114.41310215
PAW double counting = 31032901.73348344-31031724.44244476
entropy T*S EENTRO = 0.01167082
eigenvalues EBANDS = -18712.38145763
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4624.66751533 eV
energy without entropy = 4624.65584451 energy(sigma->0) = 4624.66362506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 1
eigenvalue-minimisations : 9569
total energy-change (2. order) : 0.1049940E+03 (-0.1899587E+02)
number of electron 1024.9999840 magnetization
augmentation part 241.3148957 magnetization
Broyden mixing:
rms(total) = 0.39091E+02 rms(broyden)= 0.39091E+02
rms(prec ) = 0.39440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
1.7834 0.9782 0.9782 0.4672 0.4672 0.5133 0.3146 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -690365.63823924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5117.31675966
PAW double counting = 30549210.48012225-30547892.05859070
entropy T*S EENTRO = 0.01858686
eigenvalues EBANDS = -19243.48128770
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4729.66153528 eV
energy without entropy = 4729.64294841 energy(sigma->0) = 4729.65533965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
eigenvalue-minimisations : 9774
total energy-change (2. order) :-0.4214895E+02 (-0.1915971E+02)
number of electron 1024.9999868 magnetization
augmentation part 239.6006787 magnetization
Broyden mixing:
rms(total) = 0.40461E+02 rms(broyden)= 0.40461E+02
rms(prec ) = 0.41152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
1.8498 1.5404 1.5404 0.5682 0.5682 0.5150 0.3795 0.3795 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -690833.22638969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5120.47235164
PAW double counting = 30440659.75895187-30439162.62257712
entropy T*S EENTRO = -0.04543322
eigenvalues EBANDS = -18999.84850429
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4687.51258333 eV
energy without entropy = 4687.55801655 energy(sigma->0) = 4687.52772774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3 2 1
eigenvalue-minimisations : 9505
total energy-change (2. order) :-0.1844677E+03 (-0.5622824E+02)
number of electron 1024.9999765 magnetization
augmentation part 232.0019392 magnetization
Broyden mixing:
rms(total) = 0.43083E+02 rms(broyden)= 0.43079E+02
rms(prec ) = 0.43760E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
1.8279 1.4818 1.4818 0.5734 0.5734 0.5452 0.3671 0.3671 0.1902 0.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 600794.75644828
-Hartree energ DENC = -688160.09285610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 5139.07304555
PAW double counting = 30189792.60323614-30187604.81979332
entropy T*S EENTRO = -0.00751299
eigenvalues EBANDS = -22566.73546773
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4503.04483568 eV
energy without entropy = 4503.05234867 energy(sigma->0) = 4503.04734001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
WARNING in EDDRMM: call to ZHEGV failed, returncode = 4 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! 1 3 1 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------