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 0.174 0.114 0.365- 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 0.152- 71 2.00 34 2.01 46 2.04 97 2.07 43 2.12 23 3.20 6 3.34 7 3.35
3 0.390 0.123 0.370- 53 2.08 35 2.09 70 2.16 47 2.17 41 2.18 42 2.24 80 2.27 28 3.35
6 3.39 22 3.40 5 3.43 20 3.46
4 0.369 0.414 0.146- 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 3.41 6 3.46 19 3.46
5 0.279 0.166 0.152- 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 8 3.40 16 3.41 3 3.43
6 0.482 0.371 0.364- 38 2.10 46 2.10 50 2.12 42 2.15 35 2.16 43 2.21 79 2.22 2 3.34
3 3.39 15 3.39 7 3.41 19 3.43 4 3.46
7 0.507 0.165 0.146- 43 2.06 51 2.10 39 2.11 78 2.17 34 2.23 47 2.27 42 2.34 18 3.15
2 3.35 14 3.38 6 3.41
8 0.252 0.372 0.368- 44 2.09 52 2.10 40 2.13 77 2.15 48 2.24 33 2.26 41 2.30 17 3.14
1 3.29 5 3.40 13 3.40
9 0.174 0.114 0.865- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.593 0.425 0.639- 87 1.94 50 1.96 62 2.05 59 2.16 31 3.22 15 3.39 14 3.42
11 0.391 0.124 0.870- 37 2.08 51 2.09 86 2.17 63 2.17 57 2.18 58 2.24 96 2.28 20 3.35
30 3.40 14 3.41 13 3.43 28 3.47
12 0.369 0.414 0.646- 38 2.07 52 2.10 85 2.17 58 2.17 64 2.18 57 2.25 95 2.29 19 3.33
13 3.37 29 3.41 27 3.46
13 0.279 0.166 0.652- 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 3.38 16 3.40 8 3.40 11 3.43
14 0.484 0.372 0.864- 34 2.09 54 2.11 62 2.12 51 2.17 58 2.17 59 2.23 95 2.23 7 3.38
15 3.41 11 3.41 10 3.42 27 3.45
15 0.507 0.165 0.647- 59 2.07 55 2.10 35 2.10 94 2.17 50 2.25 63 2.27 58 2.33 26 3.14
10 3.39 6 3.39 14 3.41
16 0.252 0.372 0.868- 60 2.09 36 2.10 56 2.13 93 2.15 64 2.24 49 2.26 57 2.31 25 3.14
9 3.29 13 3.40 5 3.41
17 0.174 0.614 0.366- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.14 21 3.27 24 3.29
18 0.583 0.918 0.153- 66 1.93 39 1.94 78 1.98 75 2.08 7 3.15 22 3.26 23 3.29
19 0.390 0.621 0.371- 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 3.35 21 3.42 6 3.43 4 3.46
20 0.368 0.915 0.147- 86 2.07 68 2.10 80 2.17 74 2.17 37 2.18 47 2.26 73 2.26 11 3.35
21 3.36 5 3.39 22 3.41 3 3.46
21 0.278 0.666 0.153- 69 2.06 77 2.10 81 2.11 73 2.12 68 2.16 48 2.23 76 2.25 17 3.27
20 3.36 24 3.40 32 3.41 4 3.41 19 3.42
22 0.479 0.870 0.365- 70 2.07 82 2.11 78 2.12 74 2.13 67 2.15 47 2.23 75 2.23 18 3.26
19 3.35 3 3.40 20 3.41 31 3.44 23 3.45
23 0.507 0.659 0.149- 71 2.05 75 2.09 83 2.12 46 2.17 79 2.20 66 2.25 74 2.39 2 3.20
18 3.29 30 3.44 22 3.45
24 0.252 0.872 0.368- 76 2.10 84 2.10 72 2.13 45 2.15 80 2.24 65 2.26 73 2.29 1 3.14
17 3.29 21 3.40 29 3.41
25 0.174 0.614 0.866- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.583 0.920 0.652- 82 1.93 55 1.93 94 1.98 91 2.08 15 3.14 30 3.26 31 3.30
27 0.390 0.621 0.871- 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 3.36 29 3.43 14 3.45 12 3.46
28 0.368 0.915 0.647- 70 2.07 84 2.10 96 2.17 53 2.17 90 2.17 89 2.26 63 2.26 3 3.35
29 3.36 13 3.38 30 3.42 11 3.47
29 0.279 0.666 0.652- 85 2.06 93 2.10 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.36 32 3.40 24 3.41 12 3.41 27 3.43
30 0.479 0.870 0.866- 86 2.06 66 2.11 94 2.12 90 2.13 83 2.16 63 2.23 91 2.23 26 3.26
27 3.36 11 3.40 28 3.42 23 3.44 31 3.44
31 0.506 0.659 0.650- 87 2.08 91 2.09 67 2.12 62 2.17 95 2.18 82 2.25 90 2.37 10 3.22
26 3.30 22 3.44 30 3.44
32 0.252 0.872 0.868- 92 2.10 68 2.10 88 2.13 61 2.15 96 2.25 81 2.26 89 2.29 9 3.14
25 3.29 29 3.40 21 3.41
33 0.226 0.181 0.483- 1 1.93 13 2.11 8 2.26
34 0.538 0.349 0.029- 2 2.01 14 2.09 7 2.23
35 0.459 0.186 0.472- 3 2.09 15 2.10 6 2.16
36 0.299 0.353 0.044- 4 2.10 16 2.10 5 2.16
37 0.344 0.103 0.044- 5 2.06 11 2.08 20 2.18
38 0.416 0.435 0.474- 12 2.07 6 2.10 19 2.17
39 0.579 0.092 0.059- 18 1.94 7 2.11
40 0.177 0.436 0.453- 17 1.95 8 2.13
41 0.325 0.260 0.287- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.433 0.278 0.229- 6 2.15 4 2.17 3 2.24 7 2.34
43 0.549 0.266 0.273- 7 2.06 2 2.12 6 2.21
44 0.209 0.269 0.241- 1 2.07 8 2.09 5 2.24
45 0.217 0.031 0.235- 1 1.98 5 2.11 24 2.15
46 0.546 0.503 0.284- 2 2.04 6 2.10 23 2.17
47 0.437 0.028 0.230- 3 2.17 22 2.23 20 2.26 7 2.27
48 0.322 0.508 0.287- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.226 0.181 0.983- 9 1.93 5 2.11 16 2.26
50 0.538 0.350 0.529- 10 1.96 6 2.12 15 2.25
51 0.460 0.186 0.971- 11 2.09 7 2.10 14 2.17
52 0.299 0.353 0.544- 12 2.10 8 2.10 13 2.16
53 0.343 0.103 0.544- 13 2.06 3 2.08 28 2.17
54 0.416 0.435 0.973- 4 2.07 14 2.11 27 2.17
55 0.578 0.093 0.557- 26 1.93 15 2.10
56 0.177 0.436 0.953- 25 1.95 16 2.13
57 0.325 0.260 0.787- 13 2.13 11 2.18 12 2.25 16 2.31
58 0.434 0.278 0.730- 14 2.17 12 2.17 11 2.24 15 2.33
59 0.551 0.270 0.768- 15 2.07 10 2.16 14 2.23
60 0.209 0.269 0.741- 9 2.07 16 2.09 13 2.24
61 0.217 0.031 0.735- 9 1.98 13 2.11 32 2.15
62 0.548 0.502 0.778- 10 2.05 14 2.12 31 2.17
63 0.437 0.029 0.730- 11 2.17 30 2.23 28 2.26 15 2.27
64 0.322 0.508 0.787- 12 2.18 29 2.23 16 2.24 27 2.25
65 0.226 0.681 0.484- 17 1.93 29 2.11 24 2.26
66 0.531 0.852 0.035- 18 1.93 30 2.11 23 2.25
67 0.457 0.685 0.474- 19 2.08 31 2.12 22 2.15
68 0.299 0.853 0.045- 20 2.10 32 2.10 21 2.16
69 0.344 0.601 0.044- 21 2.06 27 2.07 4 2.17
70 0.414 0.936 0.473- 22 2.07 28 2.07 3 2.16
71 0.578 0.599 0.060- 2 2.00 23 2.05
72 0.177 0.937 0.453- 1 1.95 24 2.13
73 0.324 0.759 0.288- 21 2.12 19 2.20 20 2.26 24 2.29
74 0.432 0.777 0.231- 22 2.13 20 2.17 19 2.23 23 2.39
75 0.548 0.765 0.278- 18 2.08 23 2.09 22 2.23
76 0.208 0.768 0.241- 17 2.07 24 2.10 21 2.25
77 0.217 0.531 0.235- 17 1.98 21 2.10 8 2.15
78 0.542 0.003 0.282- 18 1.98 22 2.12 7 2.17
79 0.438 0.528 0.231- 19 2.18 23 2.20 6 2.22 4 2.28
80 0.321 0.008 0.287- 20 2.17 5 2.22 24 2.24 3 2.27
81 0.226 0.681 0.984- 25 1.93 21 2.11 32 2.26
82 0.531 0.852 0.536- 26 1.93 22 2.11 31 2.25
83 0.458 0.684 0.973- 27 2.08 23 2.12 30 2.16
84 0.299 0.853 0.545- 28 2.10 24 2.10 29 2.16
85 0.344 0.601 0.545- 29 2.06 19 2.07 12 2.17
86 0.414 0.937 0.973- 30 2.06 20 2.07 11 2.17
87 0.577 0.598 0.555- 10 1.94 31 2.08
88 0.176 0.937 0.952- 9 1.95 32 2.13
89 0.324 0.760 0.788- 29 2.12 27 2.21 28 2.26 32 2.29
90 0.432 0.777 0.731- 30 2.13 28 2.17 27 2.23 31 2.37
91 0.548 0.765 0.777- 26 2.08 31 2.09 30 2.23
92 0.208 0.768 0.741- 25 2.07 32 2.10 29 2.25
93 0.217 0.531 0.735- 25 1.98 29 2.10 16 2.15
94 0.542 0.004 0.783- 26 1.98 30 2.12 15 2.17
95 0.439 0.528 0.732- 31 2.18 27 2.18 14 2.23 12 2.29
96 0.321 0.009 0.787- 28 2.17 13 2.22 32 2.25 11 2.28
97 0.678 0.392 0.179- 121 0.99 2 2.07
98 0.698 0.402 0.556- 122 1.05
99 0.797 0.423 0.629- 101 1.89 103 1.90 102 1.94
100 0.818 0.369 0.348- 105 1.44 104 1.44
101 0.788 0.322 0.797- 106 1.10 108 1.10 107 1.11 99 1.89
102 0.874 0.368 0.592- 110 1.09 109 1.10 111 1.11 99 1.94
103 0.800 0.605 0.612- 114 1.10 112 1.11 113 1.11 99 1.90
104 0.849 0.465 0.261- 115 1.11 117 1.12 116 1.12 100 1.44
105 0.833 0.238 0.341- 118 1.11 120 1.11 119 1.12 100 1.44
106 0.750 0.261 0.795- 101 1.10
107 0.826 0.260 0.817- 101 1.11
108 0.783 0.376 0.880- 101 1.10
109 0.875 0.263 0.603- 102 1.10
110 0.893 0.406 0.498- 102 1.09
111 0.900 0.395 0.673- 102 1.11
112 0.793 0.632 0.711- 103 1.11
113 0.842 0.642 0.574- 103 1.11
114 0.766 0.651 0.545- 103 1.10
115 0.888 0.432 0.218- 104 1.11
116 0.823 0.511 0.174- 104 1.12
117 0.860 0.548 0.311- 104 1.12
118 0.832 0.177 0.440- 105 1.11
119 0.801 0.190 0.283- 105 1.12
120 0.875 0.224 0.297- 105 1.11
121 0.710 0.351 0.137- 97 0.99
122 0.699 0.393 0.456- 98 1.05
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)
0.174150170 0.114300670 0.364999350
0.591332270 0.419799550 0.152208760
0.390390130 0.123313540 0.369608930
0.368950290 0.413877180 0.145612900
0.278530490 0.165567280 0.151969860
0.482491750 0.371434190 0.363727590
0.507447650 0.164668050 0.146344230
0.252275830 0.371918820 0.367788650
0.174164440 0.114249560 0.864841970
0.592632800 0.424571340 0.638826870
0.390620350 0.123972670 0.870032700
0.368926660 0.413867870 0.646192280
0.278585200 0.165654330 0.652056840
0.484196730 0.371860840 0.864462280
0.507206160 0.164935320 0.647236740
0.252223940 0.371940200 0.867760690
0.174101050 0.613731710 0.365652610
0.583333350 0.918487090 0.152933140
0.389976070 0.621316300 0.370512920
0.367967760 0.914888060 0.146962790
0.278475020 0.665517190 0.152557430
0.478886510 0.869927920 0.365131440
0.507025950 0.658646800 0.149024820
0.251805940 0.871923490 0.367888300
0.174138220 0.613847180 0.865555350
0.583058350 0.919761140 0.652012210
0.390025740 0.621115300 0.871086740
0.367866680 0.915156880 0.647025250
0.278559180 0.665538260 0.652497110
0.479068480 0.870396030 0.865630770
0.506082750 0.659259400 0.650298480
0.251877450 0.871959750 0.867881120
0.226101710 0.180706990 0.483392580
0.537574040 0.348700840 0.029275680
0.459316600 0.185999840 0.471826190
0.299172520 0.352846160 0.044132940
0.343712710 0.103107570 0.043806470
0.416022700 0.435013050 0.473676020
0.579092010 0.092294590 0.058907830
0.176910070 0.435850370 0.452837260
0.324895960 0.259659350 0.287315610
0.433447790 0.277736050 0.229490790
0.549115930 0.266407900 0.272705790
0.208715570 0.268799370 0.240708420
0.216811500 0.031328200 0.234902600
0.545535530 0.503149270 0.284316990
0.436689390 0.028444640 0.229988780
0.321722010 0.507724280 0.286682070
0.226110170 0.180635880 0.983292590
0.537680660 0.350460820 0.528958560
0.459886240 0.185851250 0.970813110
0.299285690 0.352801450 0.544375330
0.343449770 0.102710130 0.543516110
0.416334600 0.435146420 0.973404670
0.577958620 0.092738370 0.557469570
0.176845620 0.435832200 0.952643110
0.325021300 0.259799410 0.787396680
0.433911810 0.278176180 0.730162500
0.551301650 0.269946390 0.768148420
0.208744920 0.268799880 0.740643300
0.216884410 0.031314430 0.734825910
0.547650020 0.502461690 0.778412950
0.436767670 0.028779720 0.730113580
0.321839890 0.507761680 0.786941800
0.225787140 0.680631490 0.484093860
0.530927220 0.851583560 0.035375010
0.457340420 0.684781360 0.474170780
0.298683930 0.852779600 0.044583280
0.343553160 0.601309570 0.044410070
0.414341630 0.936474480 0.473269860
0.578298860 0.598770740 0.060018300
0.176526520 0.936594140 0.452652300
0.323981990 0.759444260 0.288415430
0.431589860 0.776757270 0.230859620
0.547761100 0.764693870 0.277603950
0.208202100 0.768332660 0.241159850
0.217086990 0.531170750 0.235479270
0.541527050 0.003438440 0.282398140
0.438303520 0.527586730 0.231289930
0.321162720 0.008421280 0.286747130
0.225794810 0.680643370 0.984104810
0.530637320 0.851523960 0.535625820
0.457939010 0.684256920 0.973366810
0.298679390 0.852734440 0.544574360
0.343507670 0.601049780 0.544559870
0.414454690 0.936536950 0.973315390
0.576891330 0.598236420 0.554504120
0.176498250 0.936580490 0.952467630
0.323994760 0.759568820 0.788458030
0.431700730 0.776898890 0.731178200
0.547884120 0.765139000 0.777417620
0.208190250 0.768393940 0.741161350
0.217168950 0.531235680 0.735487530
0.541652220 0.004465120 0.782540050
0.438755380 0.527911670 0.731768680
0.321241980 0.008677760 0.786995560
0.678097720 0.391502590 0.178768470
0.697584000 0.401684250 0.556167580
0.797147900 0.422830760 0.629289650
0.817638340 0.368612480 0.347658700
0.787842130 0.321809250 0.797374880
0.873513000 0.367753700 0.592187480
0.799506760 0.604557800 0.611909310
0.848616740 0.465298620 0.260573740
0.832690130 0.237968680 0.340738230
0.750174320 0.260638490 0.794815970
0.825769530 0.259556940 0.816920500
0.783341970 0.376040650 0.879803320
0.875462300 0.262799620 0.602881610
0.893447570 0.406287480 0.497846810
0.900063050 0.395080280 0.673330220
0.792890810 0.632025460 0.710841320
0.841703640 0.642161830 0.573745710
0.765987350 0.651362770 0.545334900
0.888474910 0.432080940 0.218040740
0.822552620 0.511351660 0.174495330
0.860306250 0.547711580 0.310913760
0.831673700 0.177202320 0.439832840
0.801115970 0.190064460 0.282738890
0.875161480 0.224175540 0.296817900
0.709950310 0.351395650 0.137249410
0.698601670 0.392726290 0.455574940
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)
0.17415017 0.11430067 0.36499935
0.59133227 0.41979955 0.15220876
0.39039013 0.12331354 0.36960893
0.36895029 0.41387718 0.14561290
0.27853049 0.16556728 0.15196986
0.48249175 0.37143419 0.36372759
0.50744765 0.16466805 0.14634423
0.25227583 0.37191882 0.36778865
0.17416444 0.11424956 0.86484197
0.59263280 0.42457134 0.63882687
0.39062035 0.12397267 0.87003270
0.36892666 0.41386787 0.64619228
0.27858520 0.16565433 0.65205684
0.48419673 0.37186084 0.86446228
0.50720616 0.16493532 0.64723674
0.25222394 0.37194020 0.86776069
0.17410105 0.61373171 0.36565261
0.58333335 0.91848709 0.15293314
0.38997607 0.62131630 0.37051292
0.36796776 0.91488806 0.14696279
0.27847502 0.66551719 0.15255743
0.47888651 0.86992792 0.36513144
0.50702595 0.65864680 0.14902482
0.25180594 0.87192349 0.36788830
0.17413822 0.61384718 0.86555535
0.58305835 0.91976114 0.65201221
0.39002574 0.62111530 0.87108674
0.36786668 0.91515688 0.64702525
0.27855918 0.66553826 0.65249711
0.47906848 0.87039603 0.86563077
0.50608275 0.65925940 0.65029848
0.25187745 0.87195975 0.86788112
0.22610171 0.18070699 0.48339258
0.53757404 0.34870084 0.02927568
0.45931660 0.18599984 0.47182619
0.29917252 0.35284616 0.04413294
0.34371271 0.10310757 0.04380647
0.41602270 0.43501305 0.47367602
0.57909201 0.09229459 0.05890783
0.17691007 0.43585037 0.45283726
0.32489596 0.25965935 0.28731561
0.43344779 0.27773605 0.22949079
0.54911593 0.26640790 0.27270579
0.20871557 0.26879937 0.24070842
0.21681150 0.03132820 0.23490260
0.54553553 0.50314927 0.28431699
0.43668939 0.02844464 0.22998878
0.32172201 0.50772428 0.28668207
0.22611017 0.18063588 0.98329259
0.53768066 0.35046082 0.52895856
0.45988624 0.18585125 0.97081311
0.29928569 0.35280145 0.54437533
0.34344977 0.10271013 0.54351611
0.41633460 0.43514642 0.97340467
0.57795862 0.09273837 0.55746957
0.17684562 0.43583220 0.95264311
0.32502130 0.25979941 0.78739668
0.43391181 0.27817618 0.73016250
0.55130165 0.26994639 0.76814842
0.20874492 0.26879988 0.74064330
0.21688441 0.03131443 0.73482591
0.54765002 0.50246169 0.77841295
0.43676767 0.02877972 0.73011358
0.32183989 0.50776168 0.78694180
0.22578714 0.68063149 0.48409386
0.53092722 0.85158356 0.03537501
0.45734042 0.68478136 0.47417078
0.29868393 0.85277960 0.04458328
0.34355316 0.60130957 0.04441007
0.41434163 0.93647448 0.47326986
0.57829886 0.59877074 0.06001830
0.17652652 0.93659414 0.45265230
0.32398199 0.75944426 0.28841543
0.43158986 0.77675727 0.23085962
0.54776110 0.76469387 0.27760395
0.20820210 0.76833266 0.24115985
0.21708699 0.53117075 0.23547927
0.54152705 0.00343844 0.28239814
0.43830352 0.52758673 0.23128993
0.32116272 0.00842128 0.28674713
0.22579481 0.68064337 0.98410481
0.53063732 0.85152396 0.53562582
0.45793901 0.68425692 0.97336681
0.29867939 0.85273444 0.54457436
0.34350767 0.60104978 0.54455987
0.41445469 0.93653695 0.97331539
0.57689133 0.59823642 0.55450412
0.17649825 0.93658049 0.95246763
0.32399476 0.75956882 0.78845803
0.43170073 0.77689889 0.73117820
0.54788412 0.76513900 0.77741762
0.20819025 0.76839394 0.74116135
0.21716895 0.53123568 0.73548753
0.54165222 0.00446512 0.78254005
0.43875538 0.52791167 0.73176868
0.32124198 0.00867776 0.78699556
0.67809772 0.39150259 0.17876847
0.69758400 0.40168425 0.55616758
0.79714790 0.42283076 0.62928965
0.81763834 0.36861248 0.34765870
0.78784213 0.32180925 0.79737488
0.87351300 0.36775370 0.59218748
0.79950676 0.60455780 0.61190931
0.84861674 0.46529862 0.26057374
0.83269013 0.23796868 0.34073823
0.75017432 0.26063849 0.79481597
0.82576953 0.25955694 0.81692050
0.78334197 0.37604065 0.87980332
0.87546230 0.26279962 0.60288161
0.89344757 0.40628748 0.49784681
0.90006305 0.39508028 0.67333022
0.79289081 0.63202546 0.71084132
0.84170364 0.64216183 0.57374571
0.76598735 0.65136277 0.54533490
0.88847491 0.43208094 0.21804074
0.82255262 0.51135166 0.17449533
0.86030625 0.54771158 0.31091376
0.83167370 0.17720232 0.43983284
0.80111597 0.19006446 0.28273889
0.87516148 0.22417554 0.29681790
0.70995031 0.35139565 0.13724941
0.69860167 0.39272629 0.45557494
position of ions in cartesian coordinates (Angst):
4.08556647 1.80885267 3.69301009
13.87266688 4.69078437 1.54002599
9.15856026 1.91176604 3.73964914
8.65558118 4.61729868 1.47329004
6.53433087 2.00110252 1.53760884
11.31926610 4.52674184 3.68014260
11.90473202 1.98234629 1.48068953
5.91839602 4.53854148 3.72123182
4.08590125 2.62965904 8.75034467
13.90317734 5.54087710 6.46355692
9.16396122 2.74104034 8.80286372
8.65502682 5.43975786 6.53807906
6.53561436 2.82377189 6.59741582
11.35926497 5.35406786 8.74650303
11.89906666 2.80824570 6.54864675
5.91717868 5.36032732 8.77987586
4.08441412 7.09294761 3.69961968
13.68501206 9.96713137 1.54735516
9.14884640 7.18116453 3.74879558
8.63253101 9.91925000 1.48694803
6.53302954 7.29057816 1.54355378
11.23468710 9.80215522 3.69434655
11.89483893 7.21209780 1.50781135
5.90737239 9.82779462 3.72224006
4.08528612 7.91561487 8.75756255
13.67856055 10.80070072 6.59696426
9.15001166 8.00158686 8.81352834
8.63015967 10.74380186 6.54650693
6.53500393 8.11230755 6.60187041
11.23895612 10.62953306 8.75832564
11.87271144 8.04227645 6.57962499
5.90905001 10.64977201 8.78109435
5.30435064 2.70584912 4.89089549
12.61149773 3.73669151 0.29620705
10.77557662 2.74283129 4.77386844
7.01859330 3.80495465 0.44653064
8.06350705 1.16266341 0.44322746
9.75990086 5.37995261 4.79258475
13.58551014 1.07309757 0.59602082
4.15031378 5.35456736 4.58174122
7.62206572 3.21881762 2.90701736
10.16869382 3.31501600 2.32195428
12.88227070 3.26619730 2.75919733
4.89647145 3.23891602 2.43545262
5.08640213 0.71738680 2.37671018
12.79827444 5.78954611 2.87667776
10.24474182 0.67880983 2.32699287
7.54760479 5.84182725 2.90060729
5.30454911 3.52653824 9.94881074
12.61399904 4.57639325 5.35192541
10.78894039 3.56120041 9.82254518
7.02124827 4.62648563 5.50791004
8.05733847 1.97958776 5.49921658
9.76721804 6.20252315 9.84876621
13.55892078 1.89703417 5.64039565
4.14880178 6.17566175 9.63870378
7.62500620 4.04203803 7.96676455
10.17957974 4.14238112 7.38767748
12.93354774 4.11774463 7.77201346
4.89716000 4.06042004 7.49372068
5.08811260 1.53872075 7.43486118
12.84788042 6.59417687 7.87586848
10.24657827 1.50416503 7.38718251
7.55037026 6.66425529 7.96216214
5.29697082 7.99524283 4.89799093
12.45556320 9.06624764 0.35791918
10.72921540 8.02283477 4.79759066
7.00713097 9.09403058 0.45108711
8.05976400 6.43367586 0.44933460
9.72046293 10.68378433 4.78847528
13.56690282 6.43246754 0.60725639
4.14131569 10.65117109 4.57986983
7.60062397 8.50738962 2.91814517
10.12510675 8.59595167 2.33580390
12.85048636 8.54515487 2.80875620
4.88442543 8.52376092 2.44002012
5.09286513 6.00570887 2.38254484
12.70423542 0.50041189 2.85726311
10.28260935 5.96091285 2.34015771
7.53448383 0.56026708 2.90126556
5.29715076 8.81699211 9.95702866
12.44876214 9.88763494 5.41938378
10.74325833 8.83757173 9.84838315
7.00702446 9.91514384 5.50992380
8.05869681 7.25277956 5.50977719
9.72311532 11.50612558 9.84786289
13.53388214 7.23936012 5.61039166
4.14065247 11.47232887 9.63692830
7.60092355 9.33038285 7.97750313
10.12770776 9.41957885 7.39795418
12.85337241 9.37116293 7.86579788
4.88414743 9.34601724 7.49896223
5.09478791 6.82801491 7.44155535
12.70717191 1.33311101 7.91762587
10.29320999 6.78674241 7.40392857
7.53634328 1.38499400 7.96270607
15.90818607 4.43510008 1.80875326
16.36533459 5.16294896 5.62722230
18.70110568 5.50679344 6.36706072
19.18181181 4.47048899 3.51755992
18.48279213 4.71437936 8.06772252
20.49263245 4.86321719 5.99166639
18.75644458 7.40055704 6.19120898
19.90856569 5.35014373 2.63644702
19.53492710 3.07715663 3.44753962
17.59910455 4.06310534 8.04183184
19.37256969 4.08798703 8.26548224
18.37721828 5.42349079 8.90172143
20.53836307 3.77057725 6.09986803
20.96029786 5.11580895 5.03714127
21.11549715 5.28561460 6.81265677
18.60123426 7.85367833 7.19218860
19.74638423 7.73562462 5.80507525
17.97007855 7.78626793 5.51761883
20.84363916 4.92887375 2.20610435
19.29710092 5.69585146 1.76551825
20.18280183 6.30463390 3.14577999
19.51108164 2.59719859 4.45016440
18.79419668 2.47511679 2.86071077
20.53130582 2.85908131 3.00316014
16.65544847 3.94262107 1.38866947
16.38920915 4.90289598 4.60944067
--------------------------------------------------------------------------------------------------------
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 1876267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23794. 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 2359
Maximum index for augmentation-charges 5228 (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) : 0.7900988E+04 (-0.3800589E+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 = 194549.67275183
-Hartree energ DENC = -259118.70003688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.70276922
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00567264
eigenvalues EBANDS = -4234.57057790
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7900.98750176 eV
energy without entropy = 7900.98182913 energy(sigma->0) = 7900.98561088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4861
total energy-change (2. order) :-0.8200962E+04 (-0.7973375E+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 = 194549.67275183
-Hartree energ DENC = -259118.70003688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.70276922
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01712337
eigenvalues EBANDS = -12435.54408478
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299.97455439 eV
energy without entropy = -299.99167776 energy(sigma->0) = -299.98026218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.8619429E+03 (-0.8557404E+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 = 194549.67275183
-Hartree energ DENC = -259118.70003688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.70276922
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01476007
eigenvalues EBANDS = -13297.48465785
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1161.91749075 eV
energy without entropy = -1161.93225083 energy(sigma->0) = -1161.92241078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7408
total energy-change (2. order) :-0.7606197E+02 (-0.7595675E+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 = 194549.67275183
-Hartree energ DENC = -259118.70003688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.70276922
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01452273
eigenvalues EBANDS = -13373.54639468
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1237.97946493 eV
energy without entropy = -1237.99398766 energy(sigma->0) = -1237.98430584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5736
total energy-change (2. order) :-0.1125614E+02 (-0.1125505E+02)
number of electron 826.0000218 magnetization
augmentation part 65.6599115 magnetization
Broyden mixing:
rms(total) = 0.15299E+02 rms(broyden)= 0.15297E+02
rms(prec ) = 0.15674E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -259118.70003688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3537.70276922
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01452189
eigenvalues EBANDS = -13384.80253281
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1249.23560390 eV
energy without entropy = -1249.25012579 energy(sigma->0) = -1249.24044453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2157047E+03 (-0.1212224E+03)
number of electron 826.0000167 magnetization
augmentation part 56.2413678 magnetization
Broyden mixing:
rms(total) = 0.64901E+01 rms(broyden)= 0.64861E+01
rms(prec ) = 0.65620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -260481.56272813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3609.03045135
PAW double counting = 75850.70700085 -75465.24760399
entropy T*S EENTRO = 0.00241218
eigenvalues EBANDS = -11761.34568721
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1033.53088137 eV
energy without entropy = -1033.53329354 energy(sigma->0) = -1033.53168542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5016
total energy-change (2. order) : 0.2525327E+01 (-0.1418589E+02)
number of electron 826.0000185 magnetization
augmentation part 52.8084872 magnetization
Broyden mixing:
rms(total) = 0.35286E+01 rms(broyden)= 0.35274E+01
rms(prec ) = 0.36089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
0.8311 1.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -260465.17962460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3594.60918370
PAW double counting = 89177.62266435 -88792.33245313
entropy T*S EENTRO = 0.01170096
eigenvalues EBANDS = -11760.62229955
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.00555468 eV
energy without entropy = -1031.01725564 energy(sigma->0) = -1031.00945500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) : 0.2559709E+01 (-0.9193693E+01)
number of electron 826.0000161 magnetization
augmentation part 50.3888896 magnetization
Broyden mixing:
rms(total) = 0.14195E+01 rms(broyden)= 0.14156E+01
rms(prec ) = 0.15455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.2230 0.9530 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261027.14898162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.64688388
PAW double counting = 102955.49953346 -102551.49421321
entropy T*S EENTRO = 0.10533963
eigenvalues EBANDS = -11217.93968190
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.44584618 eV
energy without entropy = -1028.55118581 energy(sigma->0) = -1028.48095939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) : 0.2771126E+01 (-0.3457270E+01)
number of electron 826.0000187 magnetization
augmentation part 49.8879038 magnetization
Broyden mixing:
rms(total) = 0.82961E+00 rms(broyden)= 0.82608E+00
rms(prec ) = 0.95484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.2473 0.9702 0.5713 0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261125.46105567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3599.17208332
PAW double counting = 106778.66515394 -106354.36460821
entropy T*S EENTRO = 0.01881344
eigenvalues EBANDS = -11138.59038103
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.67472064 eV
energy without entropy = -1025.69353408 energy(sigma->0) = -1025.68099178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5744
total energy-change (2. order) : 0.4202499E+00 (-0.6411562E+00)
number of electron 826.0000188 magnetization
augmentation part 50.0366762 magnetization
Broyden mixing:
rms(total) = 0.85035E+00 rms(broyden)= 0.84595E+00
rms(prec ) = 0.97882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
2.2252 1.4352 0.8903 0.4201 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261135.47697275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.03670380
PAW double counting = 107184.82550606 -106753.49945668
entropy T*S EENTRO = 0.08077767
eigenvalues EBANDS = -11136.10630246
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.25447078 eV
energy without entropy = -1025.33524845 energy(sigma->0) = -1025.28139667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5016
total energy-change (2. order) :-0.2512845E+00 (-0.2640166E+01)
number of electron 826.0000180 magnetization
augmentation part 49.6519763 magnetization
Broyden mixing:
rms(total) = 0.65722E+00 rms(broyden)= 0.65320E+00
rms(prec ) = 0.76051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
2.2763 1.4706 0.8974 0.4641 0.4641 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261325.90265778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.80138463
PAW double counting = 107647.54072120 -107202.06294372
entropy T*S EENTRO = 0.02530289
eigenvalues EBANDS = -10961.79283603
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.50575523 eV
energy without entropy = -1025.53105812 energy(sigma->0) = -1025.51418953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.4797826E+00 (-0.8680351E-01)
number of electron 826.0000178 magnetization
augmentation part 49.7061715 magnetization
Broyden mixing:
rms(total) = 0.57421E+00 rms(broyden)= 0.57372E+00
rms(prec ) = 0.67056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
2.3486 1.5841 0.9263 0.4026 0.4026 0.4566 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261342.20062039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.19966005
PAW double counting = 107899.13581990 -107450.70321235
entropy T*S EENTRO = 0.05580600
eigenvalues EBANDS = -10948.39869937
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.02597258 eV
energy without entropy = -1025.08177858 energy(sigma->0) = -1025.04457458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5408
total energy-change (2. order) : 0.5223350E+00 (-0.8140761E-01)
number of electron 826.0000176 magnetization
augmentation part 49.7019401 magnetization
Broyden mixing:
rms(total) = 0.55899E+00 rms(broyden)= 0.55851E+00
rms(prec ) = 0.65311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
2.4029 1.6565 0.9328 0.5855 0.5855 0.4596 0.4596 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261357.44694094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.84933376
PAW double counting = 108190.54173591 -107737.84997901
entropy T*S EENTRO = 0.10118884
eigenvalues EBANDS = -10937.58424972
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.50363757 eV
energy without entropy = -1024.60482642 energy(sigma->0) = -1024.53736719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) : 0.4760893E-01 (-0.1012005E+00)
number of electron 826.0000185 magnetization
augmentation part 49.9269362 magnetization
Broyden mixing:
rms(total) = 0.61389E+00 rms(broyden)= 0.60874E+00
rms(prec ) = 0.71950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9028
2.5254 1.7037 0.9330 0.7078 0.7078 0.5557 0.3867 0.3867 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261362.98505860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.23555426
PAW double counting = 108356.36843507 -107901.03252643
entropy T*S EENTRO = 0.13342549
eigenvalues EBANDS = -10935.06113201
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.45602864 eV
energy without entropy = -1024.58945413 energy(sigma->0) = -1024.50050380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) : 0.1533294E+00 (-0.1778104E+00)
number of electron 826.0000182 magnetization
augmentation part 49.7273469 magnetization
Broyden mixing:
rms(total) = 0.30601E+00 rms(broyden)= 0.30169E+00
rms(prec ) = 0.36428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8907
2.5995 1.7797 0.9170 0.8027 0.8027 0.5366 0.5366 0.3588 0.3588 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261427.53898962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.60267495
PAW double counting = 108574.24345807 -108116.15354289
entropy T*S EENTRO = 0.03709956
eigenvalues EBANDS = -10873.37867286
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.30269920 eV
energy without entropy = -1024.33979876 energy(sigma->0) = -1024.31506572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.2342093E-01 (-0.5026794E-01)
number of electron 826.0000181 magnetization
augmentation part 49.8270742 magnetization
Broyden mixing:
rms(total) = 0.13818E+00 rms(broyden)= 0.13634E+00
rms(prec ) = 0.16590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
2.7483 1.7769 1.1796 0.8552 0.8552 0.7428 0.4871 0.4871 0.3516 0.3516
0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261436.94235264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.74557771
PAW double counting = 108626.41264525 -108167.13801507
entropy T*S EENTRO = 0.04110591
eigenvalues EBANDS = -10865.28351301
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.27927826 eV
energy without entropy = -1024.32038418 energy(sigma->0) = -1024.29298024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.9060906E-03 (-0.1126599E-01)
number of electron 826.0000183 magnetization
augmentation part 49.8339818 magnetization
Broyden mixing:
rms(total) = 0.17722E+00 rms(broyden)= 0.17674E+00
rms(prec ) = 0.21047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
2.7860 1.8481 1.3285 0.9395 0.7790 0.6921 0.6921 0.4725 0.4725 0.3563
0.3563 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261473.22468886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.93709368
PAW double counting = 108706.33620957 -108246.15234411
entropy T*S EENTRO = 0.04636809
eigenvalues EBANDS = -10830.10809629
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.28018436 eV
energy without entropy = -1024.32655244 energy(sigma->0) = -1024.29564039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.2820624E-01 (-0.6714454E-01)
number of electron 826.0000180 magnetization
augmentation part 49.7241947 magnetization
Broyden mixing:
rms(total) = 0.32713E+00 rms(broyden)= 0.32520E+00
rms(prec ) = 0.38835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
2.7852 1.9490 1.2585 1.2585 0.8913 0.6546 0.6546 0.5434 0.4411 0.4411
0.3350 0.3350 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261504.43085319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.01344204
PAW double counting = 108701.56766946 -108241.12346961
entropy T*S EENTRO = 0.04472929
eigenvalues EBANDS = -10799.26518217
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.30839060 eV
energy without entropy = -1024.35311988 energy(sigma->0) = -1024.32330036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.4627857E-01 (-0.1855890E-01)
number of electron 826.0000182 magnetization
augmentation part 49.7916603 magnetization
Broyden mixing:
rms(total) = 0.47501E-01 rms(broyden)= 0.44911E-01
rms(prec ) = 0.57683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
2.9153 2.1698 1.7937 0.9941 0.8569 0.8569 0.6754 0.5069 0.5069 0.4504
0.4504 0.3365 0.3365 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261508.95822071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.03125101
PAW double counting = 108672.49619478 -108212.20726312
entropy T*S EENTRO = 0.03111171
eigenvalues EBANDS = -10794.54045928
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.26211202 eV
energy without entropy = -1024.29322374 energy(sigma->0) = -1024.27248259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) :-0.2414811E-01 (-0.3139856E-02)
number of electron 826.0000182 magnetization
augmentation part 49.8358010 magnetization
Broyden mixing:
rms(total) = 0.17649E+00 rms(broyden)= 0.17544E+00
rms(prec ) = 0.20981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
3.0888 2.4981 1.7819 1.1567 0.8832 0.7567 0.7567 0.5913 0.5506 0.5506
0.4382 0.4382 0.3337 0.3337 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261526.08288890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.05803768
PAW double counting = 108658.68447354 -108198.56276930
entropy T*S EENTRO = 0.04870130
eigenvalues EBANDS = -10777.31708803
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.28626013 eV
energy without entropy = -1024.33496143 energy(sigma->0) = -1024.30249390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.3525066E-02 (-0.2222551E-02)
number of electron 826.0000181 magnetization
augmentation part 49.7909028 magnetization
Broyden mixing:
rms(total) = 0.49993E-01 rms(broyden)= 0.48521E-01
rms(prec ) = 0.59620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
3.5426 2.6174 1.8278 1.1577 0.9724 0.8400 0.8400 0.7188 0.7188 0.4603
0.4603 0.4216 0.4216 0.3325 0.3325 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261547.40079216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.08992199
PAW double counting = 108642.63508838 -108182.64132625
entropy T*S EENTRO = 0.03423296
eigenvalues EBANDS = -10755.88513357
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.28273507 eV
energy without entropy = -1024.31696802 energy(sigma->0) = -1024.29414605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4960
total energy-change (2. order) :-0.8839708E-02 (-0.9613239E-03)
number of electron 826.0000181 magnetization
augmentation part 49.7812074 magnetization
Broyden mixing:
rms(total) = 0.51305E-01 rms(broyden)= 0.51026E-01
rms(prec ) = 0.60890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
4.2582 2.6488 1.8034 1.5486 0.9786 0.9786 0.8298 0.6753 0.6753 0.5896
0.4592 0.4592 0.4345 0.4345 0.3328 0.3328 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194549.67275183
-Hartree energ DENC = -261563.06120551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.12272031
PAW double counting = 108637.44513093 -108177.58714966
entropy T*S EENTRO = 0.03188078
eigenvalues EBANDS = -10740.12822520
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.29157478 eV
energy without entropy = -1024.32345556 energy(sigma->0) = -1024.30220170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------