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 22:57:54
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 0.175 0.114 0.367- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.591 0.420 0.156- 71 1.98 34 2.00 46 2.01 43 2.09 97 2.25 23 3.19 6 3.31 7 3.33
3 0.392 0.123 0.372- 53 2.08 35 2.10 70 2.16 47 2.17 41 2.18 42 2.23 80 2.27 28 3.35
6 3.40 22 3.40 5 3.43 20 3.46
4 0.370 0.414 0.148- 54 2.07 36 2.10 69 2.17 42 2.17 48 2.18 41 2.25 79 2.28 27 3.32
5 3.37 21 3.42 19 3.46
5 0.280 0.166 0.154- 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 3.43
6 0.484 0.371 0.370- 38 2.09 46 2.10 50 2.12 35 2.15 42 2.17 43 2.22 79 2.24 2 3.31
15 3.36 3 3.40 7 3.43 19 3.43
7 0.509 0.164 0.150- 43 2.07 39 2.10 51 2.10 78 2.17 34 2.25 47 2.27 42 2.34 18 3.14
2 3.33 14 3.40 6 3.43
8 0.253 0.372 0.370- 44 2.09 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.31 17 3.14
1 3.29 5 3.40 13 3.41
9 0.175 0.114 0.867- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.599 0.425 0.647- 87 1.96 50 2.04 62 2.07 59 2.20 98 2.40 31 3.25 15 3.45 14 3.47
11 0.392 0.124 0.872- 37 2.08 51 2.09 86 2.16 63 2.17 57 2.18 58 2.24 96 2.28 20 3.35
30 3.40 14 3.41 13 3.44 28 3.47
12 0.370 0.414 0.649- 38 2.06 52 2.09 85 2.17 64 2.17 58 2.18 57 2.24 95 2.30 19 3.33
13 3.37 29 3.41 27 3.46 14 3.48
13 0.280 0.165 0.654- 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 3.41 16 3.41 11 3.44
14 0.485 0.372 0.866- 34 2.08 54 2.11 62 2.12 58 2.15 51 2.16 95 2.22 59 2.24 15 3.40
7 3.40 11 3.41 27 3.44 10 3.47 12 3.48
15 0.510 0.166 0.649- 59 2.06 55 2.09 35 2.10 94 2.17 50 2.25 63 2.29 58 2.34 26 3.14
6 3.36 14 3.40 10 3.45
16 0.253 0.372 0.870- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.25 49 2.26 57 2.32 25 3.14
9 3.29 5 3.40 13 3.41
17 0.175 0.614 0.368- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.14 21 3.27 24 3.29
18 0.585 0.919 0.155- 66 1.94 39 1.94 78 1.98 75 2.08 7 3.14 22 3.26 23 3.29
19 0.391 0.621 0.373- 85 2.07 67 2.08 38 2.17 79 2.18 73 2.20 74 2.23 48 2.25 12 3.33
22 3.36 21 3.42 6 3.43 4 3.46
20 0.369 0.915 0.149- 86 2.07 68 2.09 80 2.17 37 2.17 74 2.18 73 2.26 47 2.26 11 3.35
21 3.37 5 3.39 22 3.42 3 3.46
21 0.280 0.665 0.155- 69 2.07 77 2.10 81 2.11 73 2.13 68 2.16 48 2.23 76 2.24 17 3.27
20 3.37 24 3.41 32 3.41 4 3.42 19 3.42
22 0.480 0.870 0.368- 70 2.06 82 2.11 78 2.12 74 2.13 67 2.16 75 2.23 47 2.24 18 3.26
19 3.36 3 3.40 20 3.42 31 3.44 23 3.44
23 0.508 0.660 0.152- 71 2.08 75 2.09 83 2.11 46 2.17 79 2.20 66 2.25 74 2.36 2 3.19
18 3.29 30 3.43 22 3.44
24 0.253 0.872 0.370- 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 3.41 29 3.41
25 0.175 0.614 0.868- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.585 0.919 0.654- 55 1.93 82 1.94 94 1.98 91 2.09 15 3.14 30 3.27 31 3.30
27 0.392 0.621 0.873- 69 2.07 83 2.08 54 2.17 95 2.18 89 2.21 90 2.23 64 2.25 4 3.32
30 3.35 29 3.43 14 3.44 12 3.46
28 0.369 0.915 0.649- 70 2.07 84 2.10 96 2.17 90 2.17 53 2.17 89 2.26 63 2.26 3 3.35
29 3.36 13 3.39 30 3.42 11 3.47
29 0.280 0.666 0.655- 85 2.07 93 2.10 65 2.11 89 2.12 84 2.16 64 2.23 92 2.24 25 3.27
28 3.36 32 3.40 24 3.41 12 3.41 27 3.43
30 0.480 0.870 0.867- 86 2.07 66 2.11 94 2.12 90 2.13 83 2.16 63 2.23 91 2.23 26 3.27
27 3.35 11 3.40 28 3.42 23 3.43 31 3.46
31 0.509 0.658 0.651- 87 2.09 91 2.09 67 2.12 62 2.16 95 2.19 82 2.25 90 2.40 10 3.25
26 3.30 22 3.44 30 3.46
32 0.253 0.872 0.870- 92 2.09 68 2.10 88 2.12 61 2.15 96 2.25 81 2.26 89 2.30 9 3.14
25 3.29 29 3.40 21 3.41
33 0.227 0.181 0.486- 1 1.93 13 2.11 8 2.26
34 0.538 0.350 0.031- 2 2.00 14 2.08 7 2.25
35 0.461 0.186 0.475- 15 2.10 3 2.10 6 2.15
36 0.301 0.353 0.046- 4 2.10 16 2.10 5 2.16
37 0.345 0.103 0.046- 5 2.06 11 2.08 20 2.17
38 0.417 0.435 0.477- 12 2.06 6 2.09 19 2.17
39 0.580 0.093 0.062- 18 1.94 7 2.10
40 0.179 0.436 0.456- 17 1.95 8 2.12
41 0.326 0.259 0.289- 5 2.13 3 2.18 4 2.25 8 2.31
42 0.435 0.278 0.233- 6 2.17 4 2.17 3 2.23 7 2.34
43 0.551 0.267 0.276- 7 2.07 2 2.09 6 2.22
44 0.210 0.269 0.243- 1 2.07 8 2.09 5 2.24
45 0.218 0.031 0.237- 1 1.98 5 2.11 24 2.15
46 0.546 0.504 0.286- 2 2.01 6 2.10 23 2.17
47 0.438 0.028 0.232- 3 2.17 22 2.24 20 2.26 7 2.27
48 0.323 0.508 0.289- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.227 0.181 0.986- 9 1.93 5 2.11 16 2.26
50 0.541 0.351 0.533- 10 2.04 6 2.12 15 2.25
51 0.462 0.186 0.973- 11 2.09 7 2.10 14 2.16
52 0.301 0.353 0.547- 12 2.09 8 2.10 13 2.16
53 0.345 0.102 0.546- 13 2.06 3 2.08 28 2.17
54 0.418 0.435 0.976- 4 2.07 14 2.11 27 2.17
55 0.579 0.092 0.560- 26 1.93 15 2.09
56 0.178 0.436 0.955- 25 1.95 16 2.12
57 0.327 0.260 0.789- 13 2.13 11 2.18 12 2.24 16 2.32
58 0.436 0.278 0.732- 14 2.15 12 2.18 11 2.24 15 2.34
59 0.553 0.269 0.772- 15 2.06 10 2.20 14 2.24
60 0.210 0.269 0.743- 9 2.07 16 2.09 13 2.24
61 0.218 0.031 0.737- 9 1.98 13 2.11 32 2.15
62 0.549 0.502 0.782- 10 2.07 14 2.12 31 2.16
63 0.438 0.029 0.732- 11 2.17 30 2.23 28 2.26 15 2.29
64 0.323 0.508 0.789- 12 2.17 29 2.23 16 2.25 27 2.25
65 0.227 0.681 0.486- 17 1.93 29 2.11 24 2.26
66 0.532 0.852 0.037- 18 1.94 30 2.11 23 2.25
67 0.459 0.684 0.476- 19 2.08 31 2.12 22 2.16
68 0.300 0.853 0.047- 20 2.09 32 2.10 21 2.16
69 0.345 0.601 0.047- 21 2.07 27 2.07 4 2.17
70 0.416 0.936 0.475- 22 2.06 28 2.07 3 2.16
71 0.580 0.597 0.063- 2 1.98 23 2.08
72 0.178 0.937 0.455- 1 1.95 24 2.12
73 0.326 0.759 0.290- 21 2.13 19 2.20 20 2.26 24 2.30
74 0.433 0.776 0.233- 22 2.13 20 2.18 19 2.23 23 2.36
75 0.549 0.765 0.279- 18 2.08 23 2.09 22 2.23
76 0.210 0.768 0.244- 17 2.07 24 2.09 21 2.24
77 0.218 0.531 0.238- 17 1.98 21 2.10 8 2.15
78 0.543 0.004 0.285- 18 1.98 22 2.12 7 2.17
79 0.439 0.527 0.234- 19 2.18 23 2.20 6 2.24 4 2.28
80 0.323 0.008 0.289- 20 2.17 5 2.22 24 2.25 3 2.27
81 0.227 0.681 0.986- 25 1.93 21 2.11 32 2.26
82 0.533 0.850 0.538- 26 1.94 22 2.11 31 2.25
83 0.459 0.684 0.976- 27 2.08 23 2.11 30 2.16
84 0.300 0.853 0.547- 28 2.10 24 2.10 29 2.16
85 0.345 0.601 0.547- 29 2.07 19 2.07 12 2.17
86 0.416 0.936 0.975- 30 2.07 20 2.07 11 2.16
87 0.580 0.598 0.557- 10 1.96 31 2.09
88 0.178 0.937 0.955- 9 1.95 32 2.12
89 0.325 0.759 0.791- 29 2.12 27 2.21 28 2.26 32 2.30
90 0.433 0.776 0.733- 30 2.13 28 2.17 27 2.23 31 2.40
91 0.549 0.764 0.779- 26 2.09 31 2.09 30 2.23
92 0.210 0.768 0.744- 25 2.07 32 2.09 29 2.24
93 0.218 0.531 0.738- 25 1.98 29 2.10 16 2.15
94 0.543 0.004 0.785- 26 1.98 30 2.12 15 2.17
95 0.441 0.528 0.734- 27 2.18 31 2.19 14 2.22 12 2.30
96 0.323 0.009 0.789- 28 2.17 13 2.22 32 2.25 11 2.28
97 0.684 0.383 0.196- 122 1.01 2 2.25
98 0.700 0.414 0.622- 99 1.75 10 2.40
99 0.774 0.427 0.650- 98 1.75 101 1.89 103 1.92 102 1.98
100 0.806 0.356 0.266- 104 1.46 105 1.46
101 0.786 0.333 0.820- 108 1.09 107 1.10 106 1.10 99 1.89
102 0.844 0.362 0.577- 110 1.09 109 1.10 111 1.11 99 1.98
103 0.789 0.608 0.618- 112 1.10 113 1.10 114 1.10 99 1.92
104 0.845 0.463 0.230- 116 1.09 117 1.11 115 1.11 100 1.46
105 0.832 0.231 0.309- 119 1.09 118 1.11 120 1.11 100 1.46
106 0.759 0.248 0.823- 101 1.10
107 0.831 0.299 0.829- 101 1.10
108 0.776 0.378 0.906- 101 1.09
109 0.851 0.258 0.595- 102 1.10
110 0.861 0.396 0.479- 102 1.09
111 0.875 0.399 0.644- 102 1.11
112 0.782 0.648 0.709- 103 1.10
113 0.834 0.626 0.587- 103 1.10
114 0.761 0.659 0.540- 103 1.10
115 0.887 0.436 0.193- 104 1.11
116 0.825 0.534 0.155- 104 1.09
117 0.855 0.516 0.312- 104 1.11
118 0.835 0.205 0.417- 105 1.11
119 0.804 0.157 0.279- 105 1.09
120 0.876 0.220 0.272- 105 1.11
121 0.740 0.361 0.174-
122 0.700 0.386 0.287- 97 1.01
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)
0.175275440 0.114130450 0.367387190
0.590650690 0.420280530 0.155719950
0.391724260 0.123219770 0.371882270
0.370367400 0.413649840 0.147918930
0.279704640 0.165533610 0.154247570
0.484053310 0.371003350 0.369593690
0.508658040 0.164334450 0.150079530
0.253495730 0.371912000 0.370134640
0.175251120 0.114104050 0.867106460
0.599038040 0.425260140 0.647370800
0.392159590 0.123823710 0.872140440
0.370118930 0.413594070 0.648847480
0.279794740 0.165415720 0.654347150
0.485247910 0.371870810 0.865567540
0.509549600 0.165604900 0.649290770
0.253374680 0.371915090 0.870288410
0.175197910 0.613504920 0.368025570
0.584678290 0.918987640 0.155054530
0.391234780 0.621089070 0.372856680
0.369226580 0.914814550 0.148932020
0.279690880 0.665340180 0.154762870
0.480445270 0.869722030 0.367887250
0.507611220 0.659800300 0.151929090
0.252982280 0.871906370 0.370268630
0.175225510 0.613646640 0.867812790
0.584811290 0.919275400 0.654447160
0.391509940 0.621037400 0.873009260
0.369258300 0.914808820 0.649356440
0.279752990 0.665527400 0.654755280
0.480366560 0.870070730 0.867174490
0.508643400 0.657736630 0.651090070
0.253061500 0.871955700 0.870168210
0.227260040 0.180704150 0.485739350
0.538286540 0.349624720 0.030851560
0.461002600 0.186136260 0.475134850
0.300538270 0.352639280 0.046432370
0.345039530 0.102854290 0.045884040
0.417223480 0.434767800 0.476647700
0.579969610 0.093110690 0.061556220
0.178552720 0.435886350 0.455540520
0.326315790 0.259443210 0.289393080
0.435028380 0.277706540 0.232741980
0.550707630 0.267017480 0.276014810
0.210088140 0.268604620 0.243252760
0.218004870 0.031313130 0.237235920
0.545895020 0.503633570 0.286109900
0.438035510 0.028402780 0.232032740
0.323060380 0.507573800 0.288921720
0.227226670 0.180651000 0.985623220
0.540909500 0.351435790 0.532666630
0.461706520 0.186293800 0.973005220
0.300612400 0.352582080 0.546765920
0.344783330 0.102497090 0.545644230
0.417976510 0.434804060 0.975665450
0.579375410 0.091872740 0.559627680
0.178488040 0.435894080 0.955370000
0.326562980 0.259508080 0.789454760
0.435648620 0.278400780 0.732372450
0.553347750 0.268988680 0.771597880
0.210180590 0.268572570 0.743205550
0.218032570 0.031271870 0.737094190
0.548956550 0.502124810 0.781566110
0.438088050 0.028685360 0.732277550
0.323230780 0.507681830 0.789151810
0.226914230 0.680619290 0.486412580
0.532308090 0.851539760 0.037490380
0.459055980 0.683882320 0.476403120
0.299967180 0.852590540 0.046891640
0.344889560 0.601045370 0.046548180
0.415733160 0.936263250 0.475282890
0.579528700 0.597454740 0.062824070
0.178192320 0.936661180 0.455349520
0.325505770 0.759295690 0.290402650
0.433252480 0.776426500 0.232939350
0.549149100 0.764987130 0.279491480
0.209583540 0.768070500 0.243709270
0.218292220 0.531114520 0.237846170
0.542708830 0.003551310 0.284915670
0.439405230 0.527382010 0.233937730
0.322500200 0.008446000 0.288911880
0.226884010 0.680608570 0.986410620
0.532529470 0.850277280 0.537708200
0.459170830 0.684410330 0.975929270
0.300015700 0.852529900 0.546826110
0.344807920 0.600799390 0.546841260
0.415786580 0.936374510 0.975364160
0.580236550 0.597839650 0.557002480
0.178169290 0.936735080 0.955161110
0.325444550 0.759395230 0.790507180
0.433188290 0.776417510 0.732870680
0.549053670 0.764442040 0.779218310
0.209575350 0.768158340 0.743653490
0.218405370 0.531173390 0.737850500
0.543065990 0.004125930 0.784786490
0.440629830 0.527766350 0.734258400
0.322534620 0.008589370 0.789079990
0.683916500 0.383295470 0.196194360
0.700442850 0.414399970 0.621847770
0.773877970 0.426897990 0.649782510
0.806053700 0.355907920 0.265619620
0.786455560 0.332719060 0.820470170
0.844285300 0.362051270 0.576881820
0.788921560 0.607709090 0.618411990
0.844943220 0.463100970 0.229505560
0.831929000 0.230780150 0.308766130
0.759128300 0.248382900 0.822913420
0.830687660 0.299331620 0.829298430
0.776113500 0.378353750 0.905687930
0.850890480 0.257987880 0.595445470
0.861386550 0.395547250 0.478796100
0.874824350 0.398830950 0.644420650
0.781540710 0.648213060 0.709184860
0.833624780 0.625842920 0.587066680
0.761045500 0.658932620 0.540462310
0.887165850 0.436097030 0.192735840
0.824541660 0.534449370 0.155003080
0.854710980 0.515900180 0.312418310
0.835150140 0.205288710 0.417415420
0.804165800 0.157211670 0.279353610
0.876065330 0.220298290 0.271749700
0.739705680 0.361241110 0.174139140
0.699908470 0.386387970 0.286883110
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)
0.17527544 0.11413045 0.36738719
0.59065069 0.42028053 0.15571995
0.39172426 0.12321977 0.37188227
0.37036740 0.41364984 0.14791893
0.27970464 0.16553361 0.15424757
0.48405331 0.37100335 0.36959369
0.50865804 0.16433445 0.15007953
0.25349573 0.37191200 0.37013464
0.17525112 0.11410405 0.86710646
0.59903804 0.42526014 0.64737080
0.39215959 0.12382371 0.87214044
0.37011893 0.41359407 0.64884748
0.27979474 0.16541572 0.65434715
0.48524791 0.37187081 0.86556754
0.50954960 0.16560490 0.64929077
0.25337468 0.37191509 0.87028841
0.17519791 0.61350492 0.36802557
0.58467829 0.91898764 0.15505453
0.39123478 0.62108907 0.37285668
0.36922658 0.91481455 0.14893202
0.27969088 0.66534018 0.15476287
0.48044527 0.86972203 0.36788725
0.50761122 0.65980030 0.15192909
0.25298228 0.87190637 0.37026863
0.17522551 0.61364664 0.86781279
0.58481129 0.91927540 0.65444716
0.39150994 0.62103740 0.87300926
0.36925830 0.91480882 0.64935644
0.27975299 0.66552740 0.65475528
0.48036656 0.87007073 0.86717449
0.50864340 0.65773663 0.65109007
0.25306150 0.87195570 0.87016821
0.22726004 0.18070415 0.48573935
0.53828654 0.34962472 0.03085156
0.46100260 0.18613626 0.47513485
0.30053827 0.35263928 0.04643237
0.34503953 0.10285429 0.04588404
0.41722348 0.43476780 0.47664770
0.57996961 0.09311069 0.06155622
0.17855272 0.43588635 0.45554052
0.32631579 0.25944321 0.28939308
0.43502838 0.27770654 0.23274198
0.55070763 0.26701748 0.27601481
0.21008814 0.26860462 0.24325276
0.21800487 0.03131313 0.23723592
0.54589502 0.50363357 0.28610990
0.43803551 0.02840278 0.23203274
0.32306038 0.50757380 0.28892172
0.22722667 0.18065100 0.98562322
0.54090950 0.35143579 0.53266663
0.46170652 0.18629380 0.97300522
0.30061240 0.35258208 0.54676592
0.34478333 0.10249709 0.54564423
0.41797651 0.43480406 0.97566545
0.57937541 0.09187274 0.55962768
0.17848804 0.43589408 0.95537000
0.32656298 0.25950808 0.78945476
0.43564862 0.27840078 0.73237245
0.55334775 0.26898868 0.77159788
0.21018059 0.26857257 0.74320555
0.21803257 0.03127187 0.73709419
0.54895655 0.50212481 0.78156611
0.43808805 0.02868536 0.73227755
0.32323078 0.50768183 0.78915181
0.22691423 0.68061929 0.48641258
0.53230809 0.85153976 0.03749038
0.45905598 0.68388232 0.47640312
0.29996718 0.85259054 0.04689164
0.34488956 0.60104537 0.04654818
0.41573316 0.93626325 0.47528289
0.57952870 0.59745474 0.06282407
0.17819232 0.93666118 0.45534952
0.32550577 0.75929569 0.29040265
0.43325248 0.77642650 0.23293935
0.54914910 0.76498713 0.27949148
0.20958354 0.76807050 0.24370927
0.21829222 0.53111452 0.23784617
0.54270883 0.00355131 0.28491567
0.43940523 0.52738201 0.23393773
0.32250020 0.00844600 0.28891188
0.22688401 0.68060857 0.98641062
0.53252947 0.85027728 0.53770820
0.45917083 0.68441033 0.97592927
0.30001570 0.85252990 0.54682611
0.34480792 0.60079939 0.54684126
0.41578658 0.93637451 0.97536416
0.58023655 0.59783965 0.55700248
0.17816929 0.93673508 0.95516111
0.32544455 0.75939523 0.79050718
0.43318829 0.77641751 0.73287068
0.54905367 0.76444204 0.77921831
0.20957535 0.76815834 0.74365349
0.21840537 0.53117339 0.73785050
0.54306599 0.00412593 0.78478649
0.44062983 0.52776635 0.73425840
0.32253462 0.00858937 0.78907999
0.68391650 0.38329547 0.19619436
0.70044285 0.41439997 0.62184777
0.77387797 0.42689799 0.64978251
0.80605370 0.35590792 0.26561962
0.78645556 0.33271906 0.82047017
0.84428530 0.36205127 0.57688182
0.78892156 0.60770909 0.61841199
0.84494322 0.46310097 0.22950556
0.83192900 0.23078015 0.30876613
0.75912830 0.24838290 0.82291342
0.83068766 0.29933162 0.82929843
0.77611350 0.37835375 0.90568793
0.85089048 0.25798788 0.59544547
0.86138655 0.39554725 0.47879610
0.87482435 0.39883095 0.64442065
0.78154071 0.64821306 0.70918486
0.83362478 0.62584292 0.58706668
0.76104550 0.65893262 0.54046231
0.88716585 0.43609703 0.19273584
0.82454166 0.53444937 0.15500308
0.85471098 0.51590018 0.31241831
0.83515014 0.20528871 0.41741542
0.80416580 0.15721167 0.27935361
0.87606533 0.22029829 0.27174970
0.73970568 0.36124111 0.17413914
0.69990847 0.38638797 0.28688311
position of ions in cartesian coordinates (Angst):
4.11196533 1.81097579 3.71716990
13.85667700 4.70164184 1.57555170
9.18985897 1.91450971 3.76265046
8.68882661 4.61868315 1.49662212
6.56187645 2.00448911 1.56065437
11.35590033 4.53182363 3.73949495
11.93312779 1.98495533 1.51848275
5.94701490 4.54232429 3.74496820
4.11139478 2.63184086 8.77325645
14.05344440 5.56220276 6.55000315
9.20007182 2.74292809 8.82418953
8.68299750 5.44122464 6.56494399
6.56399020 2.82501132 6.62058884
11.38392567 5.35598950 8.75768588
11.95404381 2.81870378 6.56942913
5.94417506 5.36421528 8.80545096
4.11014647 7.09444788 3.72362894
13.71656438 9.97591212 1.56881908
9.17837576 7.18261216 3.77250940
8.66206295 9.92170827 1.50687241
6.56155364 7.29232974 1.56586810
11.27125564 9.80450568 3.72222944
11.90856937 7.22907195 1.53719633
5.93496935 9.83152491 3.74632389
4.11079397 7.91720299 8.78040300
13.71968456 10.79956366 6.62160073
9.18483102 8.00392194 8.83298012
8.66280710 10.74395069 6.57009357
6.56301074 8.11590332 6.62471824
11.26940910 10.62862867 8.77394477
11.93278434 8.02746922 6.58763418
5.93682785 10.65348734 8.80423479
5.33152508 2.70967532 4.91463976
12.62821299 3.74905389 0.31215158
10.81513022 2.74971118 4.80734498
7.05063382 3.80654471 0.46979593
8.09463427 1.16339808 0.46424801
9.78807119 5.38224143 4.82265178
13.60609865 1.08608220 0.62281684
4.18885038 5.35938999 4.60909241
7.65537496 3.21994500 2.92803689
10.20577450 3.32004624 2.35484934
12.91961201 3.27808291 2.79267751
4.92867197 3.24103683 2.46119588
5.11439861 0.72106153 2.40031837
12.80670809 5.79761520 2.89481816
10.27632183 0.68172569 2.34767336
7.57900298 5.84391568 2.92326774
5.33074222 3.53052789 9.97239171
12.68974769 4.59279970 5.38944312
10.83164419 3.56948384 9.84472463
7.05237292 4.62809336 5.53209768
8.08862382 1.98083116 5.52074858
9.80573728 6.20261657 9.87164045
13.59215871 1.89142369 5.66223109
4.18733299 6.18079718 9.66629405
7.66117404 4.04233817 7.98758790
10.22032534 4.14838837 7.41003743
12.98154928 4.11328209 7.80691460
4.93084085 4.06222585 7.51964515
5.11504845 1.54199781 7.45781130
12.87853164 6.59579463 7.90777169
10.27755441 1.50672274 7.40907724
7.58300056 6.66704214 7.98452269
5.32341237 7.99892392 4.92145140
12.48795844 9.06926032 0.37932219
10.76946247 8.01699286 4.82017715
7.03723604 9.09582381 0.47444276
8.09111598 6.43439450 0.47096768
9.75310825 10.68485775 4.80884283
13.59575489 6.42315725 0.63564476
4.18039539 10.65631235 4.60715990
7.63637187 8.50908345 2.93825158
10.16411185 8.59587019 2.35684630
12.88304887 8.55135860 2.82785395
4.91683404 8.52517701 2.46581478
5.12113985 6.00900338 2.40649279
12.73196001 0.50574268 2.88273511
10.30845548 5.96309820 2.36694777
7.56586114 0.56408572 2.92316818
5.32270341 8.82041293 9.98035851
12.49315202 9.87786925 5.44045299
10.77215686 8.84340518 9.87430974
7.03837432 9.91668030 5.53270667
8.08920070 7.25387972 5.53285996
9.75436148 11.50777384 9.86859204
13.61236107 7.23926839 5.63566970
4.17985511 11.47839010 9.66418053
7.63493565 9.33191379 7.99823613
10.16260595 9.41726788 7.41507845
12.88081008 9.36674935 7.88401699
4.91664190 9.34762015 7.52417734
5.12379435 6.83123886 7.46546354
12.74033899 1.33321441 7.94035502
10.33718462 6.78929633 7.42911919
7.56666864 1.38748416 7.98379603
16.04469477 4.37691892 1.98506586
16.43240327 5.40538329 6.29176487
18.15519265 5.58349102 6.57440448
18.91003592 4.20129160 2.68750050
18.45026317 4.86773465 8.30139728
19.80695002 4.77774599 5.83680596
18.50811558 7.44457691 6.25700215
19.82238484 5.27584523 2.32210372
19.51707098 2.94857887 3.12405058
17.80916510 3.97963478 8.32611773
19.48794912 4.52906633 8.39072033
18.20763823 5.49049283 9.16361813
19.96190768 3.70745913 6.02463025
20.20814569 4.97089359 4.84438897
20.52339675 5.27778496 6.52015397
18.33496069 8.02219015 7.17542878
19.55685401 7.58489105 5.93985488
17.85414265 7.85833572 5.46831867
20.81292858 4.92977497 1.95007306
19.34376383 5.90815100 1.56829851
20.05153669 5.97060266 3.16100281
19.59263899 2.85746211 4.22334822
18.86574575 2.12203462 2.82645900
20.55251016 2.77687510 2.74952375
17.35351005 4.10738475 1.76191437
16.41986670 4.55865241 2.90264138
--------------------------------------------------------------------------------------------------------
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 1876245. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23772. 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 2349
Maximum index for augmentation-charges 5221 (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 : 4352
total energy-change (2. order) : 0.7904751E+04 (-0.3801123E+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 = 194524.97231404
-Hartree energ DENC = -259096.51831720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.94859356
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = -0.00523257
eigenvalues EBANDS = -4228.52349790
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7904.75078278 eV
energy without entropy = 7904.75601536 energy(sigma->0) = 7904.75252698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4892
total energy-change (2. order) :-0.8209291E+04 (-0.7982357E+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 = 194524.97231404
-Hartree energ DENC = -259096.51831720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.94859356
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00952223
eigenvalues EBANDS = -12437.82903059
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -304.53999511 eV
energy without entropy = -304.54951734 energy(sigma->0) = -304.54316918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.8581834E+03 (-0.8520843E+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 = 194524.97231404
-Hartree energ DENC = -259096.51831720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.94859356
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01499113
eigenvalues EBANDS = -13296.01787593
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1162.72337155 eV
energy without entropy = -1162.73836268 energy(sigma->0) = -1162.72836859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.7578825E+02 (-0.7568515E+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 = 194524.97231404
-Hartree energ DENC = -259096.51831720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.94859356
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01495020
eigenvalues EBANDS = -13371.80608633
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1238.51162287 eV
energy without entropy = -1238.52657308 energy(sigma->0) = -1238.51660628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5768
total energy-change (2. order) :-0.1131084E+02 (-0.1130976E+02)
number of electron 825.9999806 magnetization
augmentation part 65.6394481 magnetization
Broyden mixing:
rms(total) = 0.15228E+02 rms(broyden)= 0.15226E+02
rms(prec ) = 0.15607E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -259096.51831720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.94859356
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01497436
eigenvalues EBANDS = -13383.11694782
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1249.82246021 eV
energy without entropy = -1249.83743457 energy(sigma->0) = -1249.82745166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2150145E+03 (-0.1230613E+03)
number of electron 825.9999864 magnetization
augmentation part 56.2012934 magnetization
Broyden mixing:
rms(total) = 0.64476E+01 rms(broyden)= 0.64432E+01
rms(prec ) = 0.65183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -260446.59837338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3608.90692860
PAW double counting = 75751.50443647 -75366.35427378
entropy T*S EENTRO = 0.02106127
eigenvalues EBANDS = -11772.47255013
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1034.80793516 eV
energy without entropy = -1034.82899643 energy(sigma->0) = -1034.81495558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.3874186E+01 (-0.1380250E+02)
number of electron 825.9999865 magnetization
augmentation part 52.5404268 magnetization
Broyden mixing:
rms(total) = 0.35176E+01 rms(broyden)= 0.35160E+01
rms(prec ) = 0.35964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4051
0.8348 1.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -260417.16014153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3594.65611184
PAW double counting = 88999.21148327 -88613.92214675
entropy T*S EENTRO = 0.08089380
eigenvalues EBANDS = -11783.98478517
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.93374874 eV
energy without entropy = -1031.01464255 energy(sigma->0) = -1030.96071334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5648
total energy-change (2. order) : 0.1209728E+01 (-0.9570666E+01)
number of electron 825.9999860 magnetization
augmentation part 50.4893399 magnetization
Broyden mixing:
rms(total) = 0.13916E+01 rms(broyden)= 0.13875E+01
rms(prec ) = 0.15127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
2.2335 0.9512 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -260960.17725597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.30625990
PAW double counting = 102807.99304528 -102402.41567216
entropy T*S EENTRO = 0.10400974
eigenvalues EBANDS = -11262.71924375
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.72402117 eV
energy without entropy = -1029.82803090 energy(sigma->0) = -1029.75869108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.2786377E+01 (-0.2911028E+01)
number of electron 825.9999891 magnetization
augmentation part 49.9750704 magnetization
Broyden mixing:
rms(total) = 0.78225E+00 rms(broyden)= 0.77999E+00
rms(prec ) = 0.92806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.2490 0.9698 0.5853 0.5853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261047.01755292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3599.03626823
PAW double counting = 106668.10350363 -106242.89878313
entropy T*S EENTRO = 0.03184973
eigenvalues EBANDS = -11194.37776540
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.93764406 eV
energy without entropy = -1026.96949379 energy(sigma->0) = -1026.94826063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5848
total energy-change (2. order) : 0.1145139E+01 (-0.7738830E+00)
number of electron 825.9999872 magnetization
augmentation part 49.9040131 magnetization
Broyden mixing:
rms(total) = 0.59848E+00 rms(broyden)= 0.59725E+00
rms(prec ) = 0.68872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
2.2556 0.9769 0.5818 0.5818 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261055.39519688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3599.89050609
PAW double counting = 106988.08697527 -106556.38987414
entropy T*S EENTRO = 0.05047367
eigenvalues EBANDS = -11192.22022480
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.79250499 eV
energy without entropy = -1025.84297866 energy(sigma->0) = -1025.80932955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) :-0.3224394E-01 (-0.5180339E+00)
number of electron 825.9999863 magnetization
augmentation part 50.1123830 magnetization
Broyden mixing:
rms(total) = 0.85303E+00 rms(broyden)= 0.84654E+00
rms(prec ) = 0.98884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.2157 1.5706 0.9089 0.4326 0.4269 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261050.78484414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.56467921
PAW double counting = 107207.05626875 -106770.24574304
entropy T*S EENTRO = 0.18508972
eigenvalues EBANDS = -11202.78503523
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.82474893 eV
energy without entropy = -1026.00983866 energy(sigma->0) = -1025.88644551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.2362171E+00 (-0.2387222E+01)
number of electron 825.9999869 magnetization
augmentation part 49.7915263 magnetization
Broyden mixing:
rms(total) = 0.53946E+00 rms(broyden)= 0.53237E+00
rms(prec ) = 0.62666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9620
2.3100 1.7515 0.9335 0.6086 0.4173 0.4173 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261213.60137715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.21532320
PAW double counting = 107541.38597956 -107093.19105940
entropy T*S EENTRO = 0.09968012
eigenvalues EBANDS = -11053.15434811
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.06096601 eV
energy without entropy = -1026.16064612 energy(sigma->0) = -1026.09419271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) : 0.4871926E+00 (-0.8461160E-01)
number of electron 825.9999875 magnetization
augmentation part 49.7758134 magnetization
Broyden mixing:
rms(total) = 0.41636E+00 rms(broyden)= 0.41530E+00
rms(prec ) = 0.49686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
2.4379 1.7770 0.9423 0.6189 0.3847 0.3847 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261231.25752959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.97904085
PAW double counting = 107880.14807192 -107426.80742747
entropy T*S EENTRO = 0.08163576
eigenvalues EBANDS = -11040.90240070
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.57377344 eV
energy without entropy = -1025.65540920 energy(sigma->0) = -1025.60098536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.1533588E+00 (-0.8655395E-01)
number of electron 825.9999873 magnetization
augmentation part 49.7740603 magnetization
Broyden mixing:
rms(total) = 0.36692E+00 rms(broyden)= 0.36614E+00
rms(prec ) = 0.43960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
2.5969 1.7240 0.9011 0.8536 0.8536 0.3925 0.3925 0.3510 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261254.05395703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.33989483
PAW double counting = 108118.97892712 -107662.92330299
entropy T*S EENTRO = 0.08789843
eigenvalues EBANDS = -11021.03471080
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.42041465 eV
energy without entropy = -1025.50831308 energy(sigma->0) = -1025.44971412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.1577230E+00 (-0.3116935E-01)
number of electron 825.9999876 magnetization
augmentation part 49.8084414 magnetization
Broyden mixing:
rms(total) = 0.25771E+00 rms(broyden)= 0.25704E+00
rms(prec ) = 0.31655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.6275 1.7384 1.0000 1.0000 0.8936 0.4137 0.4137 0.3222 0.3222 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261268.30900378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.56376193
PAW double counting = 108324.32659787 -107866.29470242
entropy T*S EENTRO = 0.06619094
eigenvalues EBANDS = -11008.80037196
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.26269162 eV
energy without entropy = -1025.32888256 energy(sigma->0) = -1025.28475527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) :-0.4013041E-01 (-0.8313538E-01)
number of electron 825.9999864 magnetization
augmentation part 49.9640185 magnetization
Broyden mixing:
rms(total) = 0.42638E+00 rms(broyden)= 0.42184E+00
rms(prec ) = 0.49799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
2.6689 1.7554 1.0058 0.9327 0.9327 0.6878 0.4053 0.4053 0.3384 0.2788
0.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261262.82575085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.61419823
PAW double counting = 108338.34749225 -107879.91963839
entropy T*S EENTRO = 0.10367553
eigenvalues EBANDS = -11014.80763459
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.30282203 eV
energy without entropy = -1025.40649756 energy(sigma->0) = -1025.33738054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5288
total energy-change (2. order) : 0.7857512E-01 (-0.7010166E-01)
number of electron 825.9999873 magnetization
augmentation part 49.8178715 magnetization
Broyden mixing:
rms(total) = 0.14463E+00 rms(broyden)= 0.13883E+00
rms(prec ) = 0.17448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
2.7859 1.8032 1.4973 0.9890 0.8603 0.6051 0.6051 0.3971 0.3971 0.3544
0.2710 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261297.88650988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.76221202
PAW double counting = 108376.65239114 -107917.79802286
entropy T*S EENTRO = 0.05538907
eigenvalues EBANDS = -10980.19454221
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.22424691 eV
energy without entropy = -1025.27963598 energy(sigma->0) = -1025.24270994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) :-0.4338302E-02 (-0.1421887E-01)
number of electron 825.9999870 magnetization
augmentation part 49.8699576 magnetization
Broyden mixing:
rms(total) = 0.95875E-01 rms(broyden)= 0.94754E-01
rms(prec ) = 0.11493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
2.8636 2.1191 1.5291 1.0361 0.8514 0.8514 0.5866 0.5866 0.3980 0.3980
0.3597 0.2671 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261310.08914382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.86685435
PAW double counting = 108382.84799686 -107923.53928255
entropy T*S EENTRO = 0.05689040
eigenvalues EBANDS = -10968.55673625
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.22858521 eV
energy without entropy = -1025.28547561 energy(sigma->0) = -1025.24754868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.3025667E-02 (-0.2357756E-02)
number of electron 825.9999872 magnetization
augmentation part 49.8427269 magnetization
Broyden mixing:
rms(total) = 0.32410E-01 rms(broyden)= 0.31591E-01
rms(prec ) = 0.41920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
3.3029 2.3967 1.7214 1.0102 1.0102 0.8973 0.6020 0.6020 0.3979 0.3979
0.5336 0.3601 0.2680 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261335.70014316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.96196454
PAW double counting = 108363.23454087 -107903.74965215
entropy T*S EENTRO = 0.05113754
eigenvalues EBANDS = -10943.21429431
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.23161088 eV
energy without entropy = -1025.28274841 energy(sigma->0) = -1025.24865672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.2177991E-01 (-0.6128578E-02)
number of electron 825.9999869 magnetization
augmentation part 49.8879902 magnetization
Broyden mixing:
rms(total) = 0.18861E+00 rms(broyden)= 0.18763E+00
rms(prec ) = 0.22505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
3.3226 2.4681 1.6990 1.1320 1.1320 0.9184 0.6134 0.6134 0.6285 0.3978
0.3978 0.3787 0.3787 0.2667 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261355.32377540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.04062928
PAW double counting = 108353.09408049 -107893.67513311
entropy T*S EENTRO = 0.06602465
eigenvalues EBANDS = -10923.64005249
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.25339079 eV
energy without entropy = -1025.31941544 energy(sigma->0) = -1025.27539901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) : 0.1093160E-01 (-0.1120325E-01)
number of electron 825.9999872 magnetization
augmentation part 49.8279948 magnetization
Broyden mixing:
rms(total) = 0.62844E-01 rms(broyden)= 0.59413E-01
rms(prec ) = 0.70104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
3.5770 2.6460 1.7749 1.4006 0.8850 0.8850 0.9181 0.3977 0.3977 0.5674
0.5674 0.5835 0.2671 0.2671 0.3351 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261367.79683640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.05538239
PAW double counting = 108340.92884205 -107881.66978096
entropy T*S EENTRO = 0.05331569
eigenvalues EBANDS = -10910.99821774
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.24245919 eV
energy without entropy = -1025.29577488 energy(sigma->0) = -1025.26023109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.8925078E-02 (-0.6745401E-03)
number of electron 825.9999871 magnetization
augmentation part 49.8441501 magnetization
Broyden mixing:
rms(total) = 0.23821E-01 rms(broyden)= 0.23578E-01
rms(prec ) = 0.29035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9895
3.8601 2.6584 1.8927 1.3252 0.9972 0.9972 0.9125 0.5813 0.5813 0.6098
0.3978 0.3978 0.4018 0.2671 0.2671 0.3559 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194524.97231404
-Hartree energ DENC = -261374.50970494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.05105961
PAW double counting = 108328.82795532 -107869.77796566
entropy T*S EENTRO = 0.05490365
eigenvalues EBANDS = -10904.08246804
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.25138427 eV
energy without entropy = -1025.30628792 energy(sigma->0) = -1025.26968549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------