vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.05.22 22:57:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.179 0.114 0.374- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.595 0.423 0.163- 97 1.97 71 2.01 46 2.04 34 2.05 43 2.13 23 3.20 6 3.32 7 3.38
3 0.395 0.123 0.378- 53 2.08 35 2.09 47 2.17 70 2.17 41 2.18 42 2.22 80 2.27 28 3.35
6 3.39 22 3.40 5 3.42 20 3.45
4 0.374 0.413 0.155- 54 2.07 36 2.10 42 2.16 69 2.18 48 2.18 41 2.25 79 2.26 27 3.33
5 3.37 21 3.41 19 3.46 6 3.47
5 0.283 0.165 0.161- 37 2.06 49 2.11 45 2.11 41 2.13 36 2.16 80 2.22 44 2.24 1 3.27
4 3.37 20 3.39 16 3.40 8 3.40 3 3.42
6 0.487 0.371 0.375- 38 2.09 50 2.09 46 2.10 35 2.16 42 2.17 43 2.19 79 2.24 2 3.32
15 3.37 3 3.39 19 3.43 7 3.44 4 3.47
7 0.512 0.163 0.154- 43 2.06 39 2.10 51 2.10 78 2.18 34 2.21 47 2.27 42 2.36 18 3.15
14 3.37 2 3.38 6 3.44
8 0.257 0.371 0.377- 44 2.10 52 2.10 40 2.13 77 2.15 48 2.24 33 2.26 41 2.30 17 3.15
1 3.29 13 3.40 5 3.40
9 0.179 0.114 0.874- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.597 0.424 0.656- 87 1.98 50 2.02 62 2.05 98 2.06 59 2.15 31 3.21 14 3.37 15 3.39
11 0.395 0.123 0.878- 37 2.08 51 2.08 63 2.17 86 2.17 57 2.18 58 2.23 96 2.27 20 3.35
30 3.40 14 3.41 13 3.43 28 3.46
12 0.374 0.413 0.656- 38 2.06 52 2.10 58 2.17 64 2.17 85 2.18 57 2.24 95 2.28 19 3.33
13 3.37 29 3.41 27 3.45
13 0.283 0.165 0.661- 53 2.06 33 2.11 61 2.11 57 2.13 52 2.16 96 2.22 60 2.24 9 3.27
12 3.37 28 3.39 8 3.40 16 3.41 11 3.43
14 0.488 0.371 0.874- 34 2.08 54 2.11 62 2.11 51 2.17 58 2.17 59 2.21 95 2.24 7 3.37
10 3.37 11 3.41 15 3.42 27 3.44
15 0.512 0.164 0.655- 59 2.06 55 2.09 35 2.10 94 2.17 50 2.22 63 2.27 58 2.35 26 3.15
6 3.37 10 3.39 14 3.42
16 0.257 0.371 0.877- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.24 49 2.26 57 2.31 25 3.15
9 3.29 5 3.40 13 3.41
17 0.179 0.613 0.374- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.15 21 3.27 24 3.29
18 0.589 0.918 0.162- 39 1.93 66 1.93 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29
19 0.395 0.621 0.379- 85 2.07 67 2.08 38 2.17 79 2.17 73 2.20 74 2.23 48 2.25 12 3.33
22 3.37 21 3.42 6 3.43 4 3.46
20 0.373 0.915 0.156- 86 2.07 68 2.10 80 2.16 74 2.17 37 2.17 47 2.26 73 2.26 11 3.35
21 3.37 5 3.39 22 3.43 3 3.45
21 0.283 0.665 0.161- 69 2.06 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.25 17 3.27
20 3.37 24 3.40 32 3.41 4 3.41 19 3.42
22 0.484 0.870 0.374- 70 2.07 82 2.11 78 2.12 74 2.14 67 2.16 75 2.22 47 2.23 18 3.27
19 3.37 3 3.40 23 3.42 20 3.43 31 3.44
23 0.510 0.660 0.160- 71 2.04 75 2.10 83 2.12 46 2.17 79 2.20 66 2.25 74 2.35 2 3.20
18 3.29 22 3.42 30 3.43
24 0.257 0.871 0.377- 76 2.09 84 2.10 72 2.12 45 2.15 80 2.25 65 2.26 73 2.30 1 3.14
17 3.29 21 3.40 29 3.41
25 0.179 0.613 0.874- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.15 29 3.27 32 3.29
26 0.589 0.919 0.661- 55 1.93 82 1.93 94 1.98 91 2.08 15 3.15 30 3.27 31 3.30
27 0.395 0.621 0.879- 69 2.07 83 2.07 54 2.17 95 2.18 89 2.20 90 2.23 64 2.25 4 3.33
30 3.36 29 3.42 14 3.44 12 3.45
28 0.373 0.915 0.656- 70 2.07 84 2.10 96 2.16 90 2.17 53 2.17 63 2.26 89 2.26 3 3.35
29 3.37 13 3.39 30 3.42 11 3.46
29 0.283 0.665 0.661- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.37 32 3.40 24 3.41 12 3.41 27 3.42
30 0.484 0.870 0.874- 86 2.07 66 2.11 94 2.12 90 2.13 83 2.15 91 2.22 63 2.23 26 3.27
27 3.36 11 3.40 28 3.42 23 3.43 31 3.43
31 0.511 0.659 0.659- 87 2.05 91 2.10 67 2.12 62 2.17 95 2.19 82 2.25 90 2.36 10 3.21
26 3.30 30 3.43 22 3.44
32 0.257 0.871 0.877- 92 2.09 68 2.10 88 2.13 61 2.15 96 2.24 81 2.26 89 2.29 9 3.14
25 3.29 29 3.40 21 3.41
33 0.231 0.180 0.492- 1 1.93 13 2.11 8 2.26
34 0.542 0.345 0.038- 2 2.05 14 2.08 7 2.21
35 0.464 0.184 0.481- 3 2.09 15 2.10 6 2.16
36 0.304 0.352 0.053- 16 2.10 4 2.10 5 2.16
37 0.348 0.102 0.052- 5 2.06 11 2.08 20 2.17
38 0.421 0.435 0.483- 12 2.06 6 2.09 19 2.17
39 0.583 0.090 0.066- 18 1.93 7 2.10
40 0.182 0.436 0.463- 17 1.95 8 2.13
41 0.330 0.259 0.296- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.438 0.277 0.239- 4 2.16 6 2.17 3 2.22 7 2.36
43 0.552 0.267 0.281- 7 2.06 2 2.13 6 2.19
44 0.214 0.268 0.250- 1 2.07 8 2.10 5 2.24
45 0.222 0.031 0.244- 1 1.98 5 2.11 24 2.15
46 0.549 0.506 0.295- 2 2.04 6 2.10 23 2.17
47 0.442 0.028 0.239- 3 2.17 22 2.23 20 2.26 7 2.27
48 0.326 0.507 0.295- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.231 0.180 0.992- 9 1.93 5 2.11 16 2.26
50 0.542 0.347 0.538- 10 2.02 6 2.09 15 2.22
51 0.464 0.184 0.980- 11 2.08 7 2.10 14 2.17
52 0.304 0.352 0.553- 8 2.10 12 2.10 13 2.16
53 0.348 0.102 0.552- 13 2.06 3 2.08 28 2.17
54 0.421 0.435 0.983- 4 2.07 14 2.11 27 2.17
55 0.583 0.091 0.566- 26 1.93 15 2.09
56 0.182 0.436 0.962- 25 1.95 16 2.12
57 0.330 0.259 0.796- 13 2.13 11 2.18 12 2.24 16 2.31
58 0.438 0.277 0.739- 12 2.17 14 2.17 11 2.23 15 2.35
59 0.555 0.268 0.779- 15 2.06 10 2.15 14 2.21
60 0.214 0.268 0.750- 9 2.07 16 2.09 13 2.24
61 0.222 0.031 0.744- 9 1.98 13 2.11 32 2.15
62 0.551 0.504 0.792- 10 2.05 14 2.11 31 2.17
63 0.442 0.028 0.739- 11 2.17 30 2.23 28 2.26 15 2.27
64 0.327 0.507 0.795- 12 2.17 29 2.23 16 2.24 27 2.25
65 0.231 0.680 0.493- 17 1.93 29 2.11 24 2.26
66 0.535 0.852 0.045- 18 1.93 30 2.11 23 2.25
67 0.462 0.684 0.483- 19 2.08 31 2.12 22 2.16
68 0.304 0.852 0.053- 20 2.10 32 2.10 21 2.16
69 0.348 0.601 0.053- 21 2.06 27 2.07 4 2.18
70 0.419 0.936 0.482- 22 2.07 28 2.07 3 2.17
71 0.580 0.601 0.068- 2 2.01 23 2.04
72 0.182 0.936 0.462- 1 1.95 24 2.12
73 0.329 0.759 0.297- 21 2.12 19 2.20 20 2.26 24 2.30
74 0.436 0.777 0.240- 22 2.14 20 2.17 19 2.23 23 2.35
75 0.553 0.765 0.287- 18 2.08 23 2.10 22 2.22
76 0.213 0.768 0.250- 17 2.07 24 2.09 21 2.25
77 0.222 0.531 0.244- 17 1.98 21 2.11 8 2.15
78 0.547 0.003 0.291- 18 1.98 22 2.12 7 2.18
79 0.442 0.527 0.240- 19 2.17 23 2.20 6 2.24 4 2.26
80 0.326 0.008 0.295- 20 2.16 5 2.22 24 2.25 3 2.27
81 0.231 0.680 0.993- 25 1.93 21 2.11 32 2.26
82 0.536 0.851 0.545- 26 1.93 22 2.11 31 2.25
83 0.462 0.685 0.982- 27 2.07 23 2.12 30 2.15
84 0.304 0.852 0.553- 28 2.10 24 2.10 29 2.16
85 0.348 0.601 0.553- 29 2.06 19 2.07 12 2.18
86 0.419 0.936 0.982- 20 2.07 30 2.07 11 2.17
87 0.580 0.600 0.565- 10 1.98 31 2.05
88 0.182 0.936 0.962- 9 1.95 32 2.13
89 0.329 0.759 0.797- 29 2.12 27 2.20 28 2.26 32 2.29
90 0.437 0.777 0.740- 30 2.13 28 2.17 27 2.23 31 2.36
91 0.553 0.765 0.787- 26 2.08 31 2.10 30 2.22
92 0.213 0.768 0.750- 25 2.07 32 2.09 29 2.25
93 0.222 0.531 0.744- 25 1.98 29 2.11 16 2.15
94 0.547 0.004 0.791- 26 1.98 30 2.12 15 2.17
95 0.443 0.527 0.740- 27 2.18 31 2.19 14 2.24 12 2.28
96 0.326 0.008 0.795- 28 2.16 13 2.22 32 2.24 11 2.27
97 0.678 0.396 0.183- 122 0.98 2 1.97
98 0.684 0.406 0.652- 99 1.63 10 2.06
99 0.752 0.431 0.662- 98 1.63 101 1.89 103 1.90 102 1.90
100 0.802 0.343 0.196- 121 1.01 104 1.46 105 1.46
101 0.780 0.365 0.833- 108 1.10 106 1.10 107 1.10 99 1.89
102 0.801 0.352 0.552- 110 1.10 109 1.10 111 1.11 99 1.90
103 0.768 0.609 0.623- 112 1.10 114 1.10 113 1.10 99 1.90
104 0.837 0.457 0.182- 116 1.10 117 1.11 115 1.11 100 1.46
105 0.832 0.226 0.254- 119 1.10 118 1.10 120 1.11 100 1.46
106 0.772 0.260 0.852- 101 1.10
107 0.826 0.380 0.840- 101 1.10
108 0.758 0.406 0.912- 101 1.10
109 0.800 0.247 0.574- 102 1.10
110 0.794 0.380 0.445- 102 1.10
111 0.845 0.380 0.573- 102 1.11
112 0.753 0.659 0.703- 103 1.10
113 0.814 0.628 0.610- 103 1.10
114 0.747 0.652 0.531- 103 1.10
115 0.878 0.447 0.132- 104 1.11
116 0.814 0.538 0.124- 104 1.10
117 0.846 0.484 0.280- 104 1.11
118 0.839 0.226 0.360- 105 1.10
119 0.805 0.142 0.245- 105 1.10
120 0.873 0.213 0.207- 105 1.11
121 0.786 0.332 0.106- 100 1.01
122 0.715 0.377 0.223- 97 0.98
LATTYP: Found a simple monoclinic cell.
ALAT = 10.2504199986
B/A-ratio = 2.2886886589
C/A-ratio = 1.0319655196
COS(beta) = -0.1603067240
Lattice vectors:
A1 = ( 0.0000000000, 1.6432112500, 10.1178538700)
A2 = ( -23.4600200000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, -10.5780800000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2510.8665
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
position of ions in fractional coordinates (direct lattice)
0.178840960 0.113639620 0.373906590
0.594978020 0.423142160 0.163201950
0.395081680 0.122780880 0.377851540
0.373840620 0.413210100 0.155081100
0.283278310 0.165180930 0.160538170
0.487120800 0.370683730 0.374805290
0.512279410 0.163417320 0.154344040
0.257140890 0.371477900 0.376577650
0.178857070 0.113583420 0.873723970
0.596743430 0.423799440 0.656395900
0.395202160 0.122986870 0.878064260
0.373820730 0.413263030 0.655664130
0.283364310 0.165154890 0.660509730
0.488384530 0.370777420 0.874251110
0.512222940 0.163976560 0.655119330
0.257088270 0.371479180 0.876570080
0.178773850 0.613112470 0.374483220
0.588744130 0.917852130 0.161666030
0.394556610 0.620872720 0.379397120
0.372843600 0.914505070 0.155626770
0.283262480 0.664912040 0.161080660
0.484210740 0.870053030 0.374468690
0.510219240 0.660355620 0.159621650
0.256704060 0.871435100 0.376601810
0.178808150 0.613190840 0.874386530
0.588683840 0.918776220 0.661094750
0.394758650 0.620771420 0.879382460
0.372894280 0.914508010 0.655698290
0.283307450 0.665058810 0.661053660
0.484210720 0.870040620 0.874207830
0.510854470 0.659221670 0.659267280
0.256766830 0.871460930 0.876538550
0.230820940 0.180493140 0.492079120
0.541848630 0.345464100 0.038288420
0.463634640 0.184364760 0.480974470
0.304132270 0.352199460 0.052595290
0.348357810 0.102339330 0.052183980
0.420539750 0.434786330 0.483153930
0.583144430 0.090394040 0.066403490
0.182238820 0.435711150 0.462572070
0.329524040 0.259146040 0.295836400
0.437686560 0.276780960 0.238966940
0.552419990 0.267105510 0.281365370
0.213511960 0.268257360 0.249602010
0.221575690 0.030826330 0.243927370
0.548819110 0.505629100 0.295356340
0.441672490 0.027603790 0.238862090
0.326410900 0.507263880 0.295316210
0.230840340 0.180402280 0.991949840
0.541958890 0.347088400 0.538190670
0.464019170 0.184069400 0.979836110
0.304248830 0.352171050 0.552796650
0.348241180 0.102169100 0.552005320
0.420874520 0.434532640 0.982506730
0.582677110 0.091132790 0.566055930
0.182211390 0.435681150 0.962378380
0.329751510 0.259201990 0.795797390
0.438326960 0.277256430 0.738942450
0.554549490 0.267823320 0.779080050
0.213576910 0.268249480 0.749532210
0.221626820 0.030811450 0.743829950
0.550987410 0.503885990 0.792134640
0.441630390 0.027823160 0.738957890
0.326568190 0.507360670 0.795350540
0.230550410 0.680406070 0.492665470
0.535341400 0.852187930 0.045220470
0.462161530 0.684454510 0.482610370
0.303643870 0.852162550 0.053033600
0.348254020 0.600926490 0.052752130
0.419399150 0.935964230 0.482352550
0.580110170 0.601065090 0.068346040
0.181940600 0.936331670 0.462378930
0.328910730 0.758930810 0.296689500
0.436441370 0.776632260 0.240234710
0.552638440 0.765387530 0.287471940
0.213108490 0.767827610 0.249980840
0.221775870 0.530677910 0.244423380
0.546971830 0.003384040 0.291202240
0.442148900 0.526985980 0.239987210
0.326028530 0.007947280 0.295137900
0.230572620 0.680351010 0.992638670
0.535660480 0.851366720 0.545033190
0.462299280 0.684502150 0.982119610
0.303687080 0.852131110 0.552974500
0.348215230 0.600788780 0.553001050
0.419357100 0.935762510 0.982264250
0.580464610 0.599518500 0.565262860
0.181935840 0.936303830 0.962207550
0.328964480 0.759009720 0.796670960
0.436573510 0.776623460 0.739925140
0.552871810 0.765043190 0.786829290
0.213124720 0.767871980 0.749963790
0.221868840 0.530741300 0.744410220
0.546866820 0.003581210 0.791166490
0.443081530 0.527237810 0.740431610
0.326050730 0.008025100 0.795190130
0.677723700 0.396107520 0.182900190
0.684296020 0.406236400 0.651662870
0.752465770 0.431352540 0.662326950
0.801717880 0.342591980 0.195549720
0.779853180 0.364590590 0.833100190
0.801446020 0.351769960 0.551654200
0.768393090 0.609365030 0.623391550
0.837052340 0.457472050 0.182042490
0.831561350 0.226126310 0.253943700
0.772428590 0.260189390 0.851656470
0.826245220 0.379991940 0.840370150
0.758336800 0.406101580 0.911518280
0.799881890 0.246595720 0.573879060
0.793966760 0.380172370 0.445187030
0.845429010 0.380367080 0.573291270
0.753169820 0.659016530 0.703340410
0.814448010 0.628207720 0.610086100
0.746666230 0.651799940 0.531404260
0.878499380 0.447280910 0.132324760
0.814036680 0.537759820 0.123759060
0.846129910 0.484004790 0.279985960
0.839190430 0.225764530 0.360245260
0.804955600 0.142341240 0.245201950
0.873321480 0.212828600 0.206925850
0.786468430 0.332199260 0.105547620
0.715287740 0.376622930 0.223429790
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042625710 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.047267557 -0.007676587 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049417595 0.000000000 0.000000000 0.500000000
Length of vectors
0.042625710 0.047886866 0.049417595
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.047268 -0.007677 1.000000
0.000000 0.000000 0.049418 1.000000
0.000000 0.047268 0.041741 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 495
number of dos NEDOS = 301 number of ions NIONS = 122
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 324000
max r-space proj IRMAX = 2471 max aug-charges IRDMAX= 5565
dimension x,y,z NGX = 120 NGY = 54 NGZ = 50
dimension x,y,z NGXF= 240 NGYF= 108 NGZF= 100
support grid NGXF= 240 NGYF= 108 NGZF= 100
ions per type = 32 66 1 1 5 17
NGX,Y,Z is equivalent to a cutoff of 8.50, 8.49, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.01, 16.97, 16.22 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 38.26 17.25 16.72*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.126E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 91.22 16.00 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 826.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.51E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.58 138.89
Fermi-wavevector in a.u.,A,eV,Ry = 1.130126 2.135629 17.377162 1.277185
Thomas-Fermi vector in A = 2.266822
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 82
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2510.87
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04726756 -0.00767659 0.250
0.00000000 0.00000000 0.04941759 0.250
0.00000000 0.04726756 0.04174101 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.17884096 0.11363962 0.37390659
0.59497802 0.42314216 0.16320195
0.39508168 0.12278088 0.37785154
0.37384062 0.41321010 0.15508110
0.28327831 0.16518093 0.16053817
0.48712080 0.37068373 0.37480529
0.51227941 0.16341732 0.15434404
0.25714089 0.37147790 0.37657765
0.17885707 0.11358342 0.87372397
0.59674343 0.42379944 0.65639590
0.39520216 0.12298687 0.87806426
0.37382073 0.41326303 0.65566413
0.28336431 0.16515489 0.66050973
0.48838453 0.37077742 0.87425111
0.51222294 0.16397656 0.65511933
0.25708827 0.37147918 0.87657008
0.17877385 0.61311247 0.37448322
0.58874413 0.91785213 0.16166603
0.39455661 0.62087272 0.37939712
0.37284360 0.91450507 0.15562677
0.28326248 0.66491204 0.16108066
0.48421074 0.87005303 0.37446869
0.51021924 0.66035562 0.15962165
0.25670406 0.87143510 0.37660181
0.17880815 0.61319084 0.87438653
0.58868384 0.91877622 0.66109475
0.39475865 0.62077142 0.87938246
0.37289428 0.91450801 0.65569829
0.28330745 0.66505881 0.66105366
0.48421072 0.87004062 0.87420783
0.51085447 0.65922167 0.65926728
0.25676683 0.87146093 0.87653855
0.23082094 0.18049314 0.49207912
0.54184863 0.34546410 0.03828842
0.46363464 0.18436476 0.48097447
0.30413227 0.35219946 0.05259529
0.34835781 0.10233933 0.05218398
0.42053975 0.43478633 0.48315393
0.58314443 0.09039404 0.06640349
0.18223882 0.43571115 0.46257207
0.32952404 0.25914604 0.29583640
0.43768656 0.27678096 0.23896694
0.55241999 0.26710551 0.28136537
0.21351196 0.26825736 0.24960201
0.22157569 0.03082633 0.24392737
0.54881911 0.50562910 0.29535634
0.44167249 0.02760379 0.23886209
0.32641090 0.50726388 0.29531621
0.23084034 0.18040228 0.99194984
0.54195889 0.34708840 0.53819067
0.46401917 0.18406940 0.97983611
0.30424883 0.35217105 0.55279665
0.34824118 0.10216910 0.55200532
0.42087452 0.43453264 0.98250673
0.58267711 0.09113279 0.56605593
0.18221139 0.43568115 0.96237838
0.32975151 0.25920199 0.79579739
0.43832696 0.27725643 0.73894245
0.55454949 0.26782332 0.77908005
0.21357691 0.26824948 0.74953221
0.22162682 0.03081145 0.74382995
0.55098741 0.50388599 0.79213464
0.44163039 0.02782316 0.73895789
0.32656819 0.50736067 0.79535054
0.23055041 0.68040607 0.49266547
0.53534140 0.85218793 0.04522047
0.46216153 0.68445451 0.48261037
0.30364387 0.85216255 0.05303360
0.34825402 0.60092649 0.05275213
0.41939915 0.93596423 0.48235255
0.58011017 0.60106509 0.06834604
0.18194060 0.93633167 0.46237893
0.32891073 0.75893081 0.29668950
0.43644137 0.77663226 0.24023471
0.55263844 0.76538753 0.28747194
0.21310849 0.76782761 0.24998084
0.22177587 0.53067791 0.24442338
0.54697183 0.00338404 0.29120224
0.44214890 0.52698598 0.23998721
0.32602853 0.00794728 0.29513790
0.23057262 0.68035101 0.99263867
0.53566048 0.85136672 0.54503319
0.46229928 0.68450215 0.98211961
0.30368708 0.85213111 0.55297450
0.34821523 0.60078878 0.55300105
0.41935710 0.93576251 0.98226425
0.58046461 0.59951850 0.56526286
0.18193584 0.93630383 0.96220755
0.32896448 0.75900972 0.79667096
0.43657351 0.77662346 0.73992514
0.55287181 0.76504319 0.78682929
0.21312472 0.76787198 0.74996379
0.22186884 0.53074130 0.74441022
0.54686682 0.00358121 0.79116649
0.44308153 0.52723781 0.74043161
0.32605073 0.00802510 0.79519013
0.67772370 0.39610752 0.18290019
0.68429602 0.40623640 0.65166287
0.75246577 0.43135254 0.66232695
0.80171788 0.34259198 0.19554972
0.77985318 0.36459059 0.83310019
0.80144602 0.35176996 0.55165420
0.76839309 0.60936503 0.62339155
0.83705234 0.45747205 0.18204249
0.83156135 0.22612631 0.25394370
0.77242859 0.26018939 0.85165647
0.82624522 0.37999194 0.84037015
0.75833680 0.40610158 0.91151828
0.79988189 0.24659572 0.57387906
0.79396676 0.38017237 0.44518703
0.84542901 0.38036708 0.57329127
0.75316982 0.65901653 0.70334041
0.81444801 0.62820772 0.61008610
0.74666623 0.65179994 0.53140426
0.87849938 0.44728091 0.13232476
0.81403668 0.53775982 0.12375906
0.84612991 0.48400479 0.27998596
0.83919043 0.22576453 0.36024526
0.80495560 0.14234124 0.24520195
0.87332148 0.21282860 0.20692585
0.78646843 0.33219926 0.10554762
0.71528774 0.37662293 0.22342979
position of ions in cartesian coordinates (Angst):
4.19561250 1.81649651 3.78313224
13.95819625 4.74420690 1.65125348
9.26862411 1.91967587 3.82304667
8.77030842 4.62580050 1.56908791
6.64571482 2.01109522 1.62430174
11.42786371 4.53700642 3.79222515
12.01808520 1.98226135 1.56163044
6.03253042 4.54831958 3.81015763
4.19599044 2.63720756 8.84021145
13.99961280 5.56158151 6.64131780
9.27145058 2.74381002 8.88412587
8.76984180 5.44892407 6.63391386
6.64773238 2.83237866 6.68294093
11.45751084 5.35869247 8.84554498
12.01676042 2.81105662 6.62840165
6.03129596 5.36992630 8.86900798
4.19403810 7.10090780 3.78896650
13.81194906 9.97476470 1.63571327
9.25630596 7.19107092 3.83868462
8.74691831 9.92943545 1.57460892
6.64534345 7.29818230 1.62979058
11.35959364 9.81882172 3.78881948
11.96975357 7.24758667 1.61502853
6.02228238 9.83694653 3.81040208
4.19484278 7.92318354 8.84691514
13.81053466 10.80520669 6.68886007
9.26104582 8.01158089 8.89746323
8.74810727 10.75118970 6.63425948
6.64639844 8.12129611 6.68844433
11.35959318 10.63986742 8.84510708
11.98465608 8.05661497 6.67037000
6.02375497 10.65872144 8.86868896
5.41506387 2.71786082 4.97878463
12.71177970 3.71726285 0.38739664
10.87687793 2.74056784 4.86642940
7.13494914 3.81201924 0.53215146
8.17248119 1.16830292 0.52798988
9.86587095 5.39312855 4.88848086
13.68057999 1.06531035 0.67186081
4.27532636 5.36909103 4.68023661
7.73064057 3.22738924 2.99322946
10.26813545 3.32048430 2.41783258
12.95978401 3.28780619 2.84681370
5.00899485 3.24779665 2.52543666
5.19817012 0.72690758 2.46802148
12.87530730 5.83391793 2.98837229
10.36164545 0.68449597 2.41677172
7.65760624 5.85114482 2.98796626
5.41551899 3.53829289 10.03640353
12.71436640 4.55588983 5.44533455
10.88589901 3.55717856 9.91383858
7.13768364 4.63365521 5.59311572
8.16974505 1.98781427 5.58510916
9.87372466 6.21098714 9.94085952
13.66961665 1.89415942 5.72727118
4.27468285 6.19006104 9.73720382
7.73597702 4.04952261 8.05176170
10.28315925 4.14707924 7.47651173
13.00974213 4.11324961 7.88261810
5.01051858 4.06920422 7.58365737
5.19936963 1.54819572 7.52596274
12.92617566 6.63179087 8.01470253
10.36065778 1.50857953 7.47666795
7.66129627 6.67383071 8.04724054
5.40871723 8.00694328 4.98471723
12.55911995 9.08881888 0.45753411
10.84231874 8.03324535 4.88298120
7.12349126 9.10138904 0.53658622
8.17004627 6.44333138 0.53373834
9.83911245 10.69331164 4.88037261
13.60939619 6.47042159 0.69151525
4.26833011 10.66437757 4.67828245
7.71625230 8.51555435 3.00186101
10.23892327 8.61003455 2.43065969
12.96490886 8.56870765 2.90859908
4.99952944 8.53291321 2.52926961
5.20286635 6.01519263 2.47304004
12.83197007 0.51430344 2.94634171
10.37282204 5.96884954 2.42815552
7.64863583 0.56904088 2.98616214
5.40923828 8.82792244 10.04337301
12.56660557 9.90142994 5.51456617
10.84555035 8.85454849 9.93694270
7.12450497 9.92256497 5.59491518
8.16913626 7.26388932 5.59518381
9.83812595 11.51263836 9.93840614
13.61771136 7.27060095 5.71924702
4.26821845 11.48540709 9.73547538
7.71751328 9.33796422 8.06060036
10.24202328 9.43103840 7.48645444
12.97038372 9.38561481 7.96102378
4.99991019 9.35496017 7.58802404
5.20504742 6.83744718 7.53183383
12.82950653 1.33793600 8.00490693
10.39470156 6.79384928 7.49157883
7.64915665 1.39155552 8.04561753
15.89941156 4.49060068 1.85055740
16.05359832 5.36802090 6.59342969
17.65286201 5.65122477 6.70132729
18.80831750 3.94529487 1.97854349
18.29537120 5.22562803 8.42918598
18.80193966 4.62753517 5.58155658
18.02651726 7.47027604 6.30738461
19.63726464 5.13831021 1.84187931
19.50844590 2.80926534 2.56936525
18.12119017 4.15175568 8.61693571
19.38372939 5.40049083 8.50274237
17.79059649 5.79359209 9.22260876
18.76524514 3.55151378 5.80642447
18.62647607 4.75303008 4.50433731
19.83378148 4.96559207 5.80047729
17.66937904 8.12686645 7.11629549
19.10696660 7.64773186 6.17276201
17.51680469 7.76800137 5.37667065
20.60961302 4.94881078 1.33884259
19.09731679 5.89182868 1.25217608
19.85022461 5.57991747 2.83285703
19.68742427 2.98011432 3.64490890
18.88427448 1.90861563 2.48091750
20.48813939 2.59134084 2.09364551
18.45056510 3.68746738 1.06791540
16.78066469 4.35108983 2.26062997
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45575
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 45652
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 45608
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 45608
maximum and minimum number of plane-waves per node : 45652 45575
maximum number of plane-waves: 45652
maximum index in each direction:
IXMAX= 38 IYMAX= 17 IZMAX= 16
IXMIN= -38 IYMIN= -17 IZMIN= -17
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 160 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1876248. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23775. kBytes
fftplans : 89988. kBytes
grid : 244892. kBytes
one-center: 1897. kBytes
wavefun : 1485696. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 77 NGY = 35 NGZ = 33
(NGX =240 NGY =108 NGZ =100)
gives a total of 88935 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 826.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2341
Maximum index for augmentation-charges 5229 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.7935325E+04 (-0.3803760E+05)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -263033.43393937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.05614022
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00760851
eigenvalues EBANDS = -4234.60449388
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7935.32483957 eV
energy without entropy = 7935.31723106 energy(sigma->0) = 7935.32230340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4900
total energy-change (2. order) :-0.8244926E+04 (-0.8022442E+04)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -263033.43393937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.05614022
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.03899079
eigenvalues EBANDS = -12479.56164593
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.60093021 eV
energy without entropy = -309.63992099 energy(sigma->0) = -309.61392714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.8532331E+03 (-0.8468038E+03)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -263033.43393937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.05614022
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.11516646
eigenvalues EBANDS = -13332.87093504
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1162.83404365 eV
energy without entropy = -1162.94921010 energy(sigma->0) = -1162.87243247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7440
total energy-change (2. order) :-0.7647952E+02 (-0.7637327E+02)
number of electron 826.0000000 magnetization
augmentation part 826.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -263033.43393937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.05614022
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.10525333
eigenvalues EBANDS = -13409.34054162
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.31356336 eV
energy without entropy = -1239.41881669 energy(sigma->0) = -1239.34864780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.1139490E+02 (-0.1139386E+02)
number of electron 826.0000412 magnetization
augmentation part 65.7357247 magnetization
Broyden mixing:
rms(total) = 0.15400E+02 rms(broyden)= 0.15399E+02
rms(prec ) = 0.15780E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -263033.43393937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.05614022
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.10345030
eigenvalues EBANDS = -13420.73363973
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.70846450 eV
energy without entropy = -1250.81191480 energy(sigma->0) = -1250.74294793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2120542E+03 (-0.1287811E+03)
number of electron 826.0000295 magnetization
augmentation part 56.2011443 magnetization
Broyden mixing:
rms(total) = 0.65119E+01 rms(broyden)= 0.65080E+01
rms(prec ) = 0.65766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -264469.34096196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3611.44509392
PAW double counting = 76166.23290972 -75780.60833360
entropy T*S EENTRO = 0.01939162
eigenvalues EBANDS = -11728.03748245
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.65425975 eV
energy without entropy = -1038.67365137 energy(sigma->0) = -1038.66072363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.5990223E+01 (-0.1337030E+02)
number of electron 826.0000305 magnetization
augmentation part 52.7481371 magnetization
Broyden mixing:
rms(total) = 0.34824E+01 rms(broyden)= 0.34818E+01
rms(prec ) = 0.35475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
0.8801 2.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -264517.29508073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.54829942
PAW double counting = 89926.40404361 -89539.90051552
entropy T*S EENTRO = -0.00013722
eigenvalues EBANDS = -11661.05576944
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.66403689 eV
energy without entropy = -1032.66389967 energy(sigma->0) = -1032.66399115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5952
total energy-change (2. order) : 0.3473474E-01 (-0.6448813E+01)
number of electron 826.0000306 magnetization
augmentation part 51.2559494 magnetization
Broyden mixing:
rms(total) = 0.13880E+01 rms(broyden)= 0.13833E+01
rms(prec ) = 0.15257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2534
2.2519 0.8907 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -264859.14565692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.54925827
PAW double counting = 105718.78706512 -105311.39528700
entropy T*S EENTRO = 0.03855782
eigenvalues EBANDS = -11343.09836243
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.62930215 eV
energy without entropy = -1032.66785998 energy(sigma->0) = -1032.64215476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.7975587E+00 (-0.5247585E+01)
number of electron 826.0000329 magnetization
augmentation part 50.1686246 magnetization
Broyden mixing:
rms(total) = 0.10571E+01 rms(broyden)= 0.10504E+01
rms(prec ) = 0.11683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0599
2.2308 0.9023 0.6784 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -264951.73294084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.00083723
PAW double counting = 108086.06988865 -107667.37076835
entropy T*S EENTRO = -0.01465969
eigenvalues EBANDS = -11262.41922344
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.83174346 eV
energy without entropy = -1031.81708376 energy(sigma->0) = -1031.82685689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) : 0.1609184E+01 (-0.1168335E+01)
number of electron 826.0000324 magnetization
augmentation part 49.9249692 magnetization
Broyden mixing:
rms(total) = 0.68275E+00 rms(broyden)= 0.68044E+00
rms(prec ) = 0.76704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9952
2.1959 1.0330 0.8647 0.4413 0.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -264982.92984982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.67741527
PAW double counting = 108222.70513194 -107796.77963942
entropy T*S EENTRO = -0.00305506
eigenvalues EBANDS = -11237.52768553
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.22255963 eV
energy without entropy = -1030.21950457 energy(sigma->0) = -1030.22154128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.5598265E+00 (-0.5705931E+00)
number of electron 826.0000328 magnetization
augmentation part 49.8752233 magnetization
Broyden mixing:
rms(total) = 0.62002E+00 rms(broyden)= 0.61766E+00
rms(prec ) = 0.69800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9888
2.2108 1.3899 0.8817 0.5841 0.5841 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265020.27273402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.50679330
PAW double counting = 108384.66220685 -107950.58102153
entropy T*S EENTRO = 0.03983135
eigenvalues EBANDS = -11208.65293203
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.66273309 eV
energy without entropy = -1029.70256444 energy(sigma->0) = -1029.67601021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.4222978E+00 (-0.4948723E+00)
number of electron 826.0000308 magnetization
augmentation part 49.8665766 magnetization
Broyden mixing:
rms(total) = 0.43013E+00 rms(broyden)= 0.42532E+00
rms(prec ) = 0.47091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
2.1958 1.7468 0.8766 0.6986 0.5742 0.5742 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265085.68936138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.86474745
PAW double counting = 108876.31255576 -108430.73148723
entropy T*S EENTRO = 0.08328995
eigenvalues EBANDS = -11155.71530285
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.24043530 eV
energy without entropy = -1029.32372525 energy(sigma->0) = -1029.26819862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5520
total energy-change (2. order) :-0.1131810E+00 (-0.4208813E+00)
number of electron 826.0000312 magnetization
augmentation part 49.8466328 magnetization
Broyden mixing:
rms(total) = 0.48361E+00 rms(broyden)= 0.48200E+00
rms(prec ) = 0.60409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
2.3015 1.7709 0.8962 0.7295 0.7295 0.4429 0.4429 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265126.82333053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.81530168
PAW double counting = 109162.03910150 -108708.83713725
entropy T*S EENTRO = 0.03640236
eigenvalues EBANDS = -11123.21907706
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.35361631 eV
energy without entropy = -1029.39001867 energy(sigma->0) = -1029.36575043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5992
total energy-change (2. order) : 0.1306375E+00 (-0.4184023E+00)
number of electron 826.0000322 magnetization
augmentation part 49.8920292 magnetization
Broyden mixing:
rms(total) = 0.24583E+00 rms(broyden)= 0.24370E+00
rms(prec ) = 0.29637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.4588 1.6881 0.9177 0.7127 0.7127 0.5484 0.4085 0.4085 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265154.26863900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.03700562
PAW double counting = 109360.43356765 -108905.70719414
entropy T*S EENTRO = 0.03949991
eigenvalues EBANDS = -11097.39234180
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.22297877 eV
energy without entropy = -1029.26247868 energy(sigma->0) = -1029.23614541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.9135379E-01 (-0.3453367E-01)
number of electron 826.0000322 magnetization
augmentation part 49.8932465 magnetization
Broyden mixing:
rms(total) = 0.19488E+00 rms(broyden)= 0.19464E+00
rms(prec ) = 0.24077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
2.5567 1.6275 0.9671 0.7775 0.7775 0.4858 0.4858 0.4593 0.4593 0.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265180.01436975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.40885092
PAW double counting = 109599.63444426 -109142.92484675
entropy T*S EENTRO = 0.06078648
eigenvalues EBANDS = -11073.93161313
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.13162499 eV
energy without entropy = -1029.19241147 energy(sigma->0) = -1029.15188715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5584
total energy-change (2. order) : 0.6282272E-01 (-0.1692656E-01)
number of electron 826.0000315 magnetization
augmentation part 49.8858820 magnetization
Broyden mixing:
rms(total) = 0.12047E+00 rms(broyden)= 0.11994E+00
rms(prec ) = 0.14119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
2.6205 1.6751 1.1022 1.1022 0.9173 0.5490 0.5490 0.4470 0.4470 0.2680
0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265199.70136296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.65976430
PAW double counting = 109718.01156070 -109259.92892840
entropy T*S EENTRO = 0.06833684
eigenvalues EBANDS = -11055.81329574
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.06880227 eV
energy without entropy = -1029.13713911 energy(sigma->0) = -1029.09158122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) : 0.5585114E-03 (-0.2101924E-01)
number of electron 826.0000315 magnetization
augmentation part 49.8744253 magnetization
Broyden mixing:
rms(total) = 0.11869E+00 rms(broyden)= 0.11757E+00
rms(prec ) = 0.13630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
2.6715 1.7735 1.1871 1.1871 0.8429 0.6602 0.5182 0.5182 0.4209 0.4209
0.2683 0.3040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265223.52790779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.85599881
PAW double counting = 109764.24824182 -109305.15167622
entropy T*S EENTRO = 0.05712400
eigenvalues EBANDS = -11033.18514737
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.06824376 eV
energy without entropy = -1029.12536776 energy(sigma->0) = -1029.08728509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.1912772E-02 (-0.5147523E-02)
number of electron 826.0000314 magnetization
augmentation part 49.8737478 magnetization
Broyden mixing:
rms(total) = 0.91539E-01 rms(broyden)= 0.91389E-01
rms(prec ) = 0.11701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
2.7382 2.0975 1.2518 1.2518 0.8174 0.8174 0.5150 0.5150 0.4677 0.4677
0.4283 0.2691 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265243.92059073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.95954229
PAW double counting = 109773.90911649 -109314.25457137
entropy T*S EENTRO = 0.05215797
eigenvalues EBANDS = -11013.44710863
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.06633099 eV
energy without entropy = -1029.11848895 energy(sigma->0) = -1029.08371698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.4171855E-02 (-0.3111858E-02)
number of electron 826.0000315 magnetization
augmentation part 49.8732579 magnetization
Broyden mixing:
rms(total) = 0.41017E-01 rms(broyden)= 0.40703E-01
rms(prec ) = 0.50825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
2.8495 2.2424 1.3360 1.3360 0.8755 0.7414 0.7414 0.5202 0.5202 0.4631
0.4631 0.2688 0.3310 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265263.72036883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.05154212
PAW double counting = 109767.13488923 -109307.17290659
entropy T*S EENTRO = 0.06160015
eigenvalues EBANDS = -10994.05203819
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.06215913 eV
energy without entropy = -1029.12375928 energy(sigma->0) = -1029.08269251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.4544629E-02 (-0.1856936E-02)
number of electron 826.0000316 magnetization
augmentation part 49.8725094 magnetization
Broyden mixing:
rms(total) = 0.25684E-01 rms(broyden)= 0.25477E-01
rms(prec ) = 0.34409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
2.9676 2.2752 1.4934 1.4934 0.9378 0.7941 0.7941 0.5177 0.5177 0.5919
0.4507 0.4507 0.2691 0.3437 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265280.19391436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.09879389
PAW double counting = 109764.57090021 -109304.59138810
entropy T*S EENTRO = 0.06187648
eigenvalues EBANDS = -10977.64809488
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.06670376 eV
energy without entropy = -1029.12858024 energy(sigma->0) = -1029.08732925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) :-0.6344457E-02 (-0.7709734E-03)
number of electron 826.0000316 magnetization
augmentation part 49.8717004 magnetization
Broyden mixing:
rms(total) = 0.37001E-01 rms(broyden)= 0.36912E-01
rms(prec ) = 0.43282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
3.2017 2.3407 1.6489 1.6489 0.9468 0.8923 0.8923 0.5227 0.5227 0.4637
0.4637 0.5573 0.4951 0.2691 0.3384 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265293.52776170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.11665624
PAW double counting = 109761.01578891 -109301.19897688
entropy T*S EENTRO = 0.06386576
eigenvalues EBANDS = -10964.17774353
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.07304822 eV
energy without entropy = -1029.13691398 energy(sigma->0) = -1029.09433680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.5032486E-02 (-0.8556806E-03)
number of electron 826.0000316 magnetization
augmentation part 49.8684878 magnetization
Broyden mixing:
rms(total) = 0.15755E-01 rms(broyden)= 0.15433E-01
rms(prec ) = 0.19780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
3.5952 2.4993 1.9476 1.2963 1.0255 1.0255 0.8591 0.8591 0.5222 0.5222
0.5919 0.4619 0.4619 0.4210 0.2690 0.3405 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 198496.42260123
-Hartree energ DENC = -265304.98668719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.13930065
PAW double counting = 109756.38671576 -109296.72951683
entropy T*S EENTRO = 0.06370786
eigenvalues EBANDS = -10952.58672393
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.07808070 eV
energy without entropy = -1029.14178856 energy(sigma->0) = -1029.09931665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------