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 0.588 0.421 0.155- 71 1.96 46 1.98 34 1.98 43 2.08 97 2.37 23 3.16 6 3.29 7 3.33
3 0.391 0.123 0.370- 53 2.07 35 2.10 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 2.18 48 2.18 41 2.25 79 2.29 27 3.32
5 3.37 21 3.41 19 3.46 6 3.48
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 16 3.40 8 3.40 3 3.43
6 0.482 0.370 0.367- 38 2.08 46 2.11 50 2.13 35 2.14 42 2.16 43 2.23 79 2.24 2 3.29
15 3.36 3 3.39 7 3.43 19 3.43 4 3.48
7 0.507 0.164 0.147- 43 2.07 51 2.10 39 2.11 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 0.252 0.372 0.368- 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 0.174 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 0.596 0.426 0.642- 87 1.93 50 2.00 62 2.05 59 2.19 31 3.24 15 3.44 14 3.46
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 3.39 14 3.41 13 3.43 28 3.46
12 0.369 0.414 0.647- 38 2.07 52 2.09 85 2.17 64 2.18 58 2.18 57 2.24 95 2.30 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 3.39 16 3.40 8 3.41 11 3.43
14 0.484 0.372 0.864- 34 2.10 54 2.11 62 2.13 58 2.16 51 2.17 95 2.22 59 2.23 7 3.40
15 3.40 11 3.41 27 3.45 10 3.46
15 0.508 0.166 0.647- 59 2.07 55 2.09 35 2.10 94 2.17 50 2.25 63 2.28 58 2.34 26 3.14
6 3.36 14 3.40 10 3.44
16 0.252 0.372 0.868- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.25 49 2.26 57 2.31 25 3.14
9 3.29 13 3.40 5 3.40
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 0.919 0.153- 66 1.93 39 1.94 78 1.98 75 2.07 7 3.14 22 3.26 23 3.28
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 37 2.17 74 2.17 47 2.26 73 2.26 11 3.35
21 3.36 5 3.39 22 3.42 3 3.46
21 0.279 0.666 0.153- 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 3.36 24 3.40 32 3.41 4 3.41 19 3.42
22 0.479 0.870 0.366- 70 2.06 82 2.11 78 2.12 74 2.13 67 2.16 47 2.23 75 2.23 18 3.26
19 3.35 3 3.40 20 3.42 31 3.44 23 3.44
23 0.507 0.660 0.149- 71 2.09 75 2.09 83 2.11 46 2.18 79 2.21 66 2.24 74 2.37 2 3.16
18 3.28 30 3.42 22 3.44
24 0.252 0.872 0.368- 76 2.09 84 2.10 72 2.12 45 2.15 80 2.25 65 2.26 73 2.30 1 3.14
17 3.29 21 3.40 29 3.41
25 0.174 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- 55 1.93 82 1.94 94 1.98 91 2.08 15 3.14 30 3.27 31 3.30
27 0.390 0.621 0.871- 69 2.07 83 2.08 54 2.17 95 2.19 89 2.20 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 3.39 30 3.42 11 3.46
29 0.279 0.666 0.653- 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 0.865- 86 2.06 66 2.11 94 2.12 90 2.13 83 2.16 63 2.23 91 2.23 26 3.27
27 3.36 11 3.39 28 3.42 23 3.42 31 3.45
31 0.507 0.658 0.650- 91 2.09 87 2.10 67 2.12 62 2.17 95 2.18 82 2.25 90 2.38 10 3.24
26 3.30 22 3.44 30 3.45
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 0.484- 1 1.93 13 2.11 8 2.26
34 0.538 0.350 0.030- 2 1.98 14 2.10 7 2.25
35 0.460 0.186 0.472- 3 2.10 15 2.10 6 2.14
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 2.17
38 0.416 0.435 0.474- 12 2.07 6 2.08 19 2.17
39 0.579 0.093 0.060- 18 1.94 7 2.11
40 0.177 0.436 0.453- 17 1.95 8 2.12
41 0.325 0.260 0.288- 5 2.13 3 2.18 4 2.25 8 2.31
42 0.434 0.278 0.230- 6 2.16 4 2.18 3 2.24 7 2.34
43 0.550 0.267 0.273- 7 2.07 2 2.08 6 2.23
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 0.545 0.503 0.284- 2 1.98 6 2.11 23 2.18
47 0.437 0.029 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 0.984- 9 1.93 5 2.11 16 2.26
50 0.539 0.351 0.531- 10 2.00 6 2.13 15 2.25
51 0.460 0.186 0.971- 11 2.09 7 2.10 14 2.17
52 0.299 0.353 0.545- 12 2.09 8 2.10 13 2.16
53 0.344 0.103 0.544- 13 2.06 3 2.07 28 2.17
54 0.417 0.435 0.974- 4 2.07 14 2.11 27 2.17
55 0.578 0.092 0.558- 26 1.93 15 2.09
56 0.177 0.436 0.953- 25 1.95 16 2.12
57 0.325 0.260 0.788- 13 2.13 11 2.18 12 2.24 16 2.31
58 0.434 0.278 0.730- 14 2.16 12 2.18 11 2.24 15 2.34
59 0.552 0.270 0.769- 15 2.07 10 2.19 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 2.13 31 2.17
63 0.437 0.029 0.730- 11 2.17 30 2.23 28 2.26 15 2.28
64 0.322 0.508 0.787- 12 2.18 29 2.23 16 2.25 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 2.24
67 0.458 0.684 0.474- 19 2.08 31 2.12 22 2.16
68 0.299 0.853 0.045- 20 2.10 32 2.10 21 2.16
69 0.344 0.601 0.045- 21 2.07 27 2.07 4 2.17
70 0.415 0.936 0.473- 22 2.06 28 2.07 3 2.16
71 0.579 0.597 0.060- 2 1.96 23 2.09
72 0.177 0.937 0.453- 1 1.95 24 2.12
73 0.324 0.759 0.289- 21 2.13 19 2.20 20 2.26 24 2.30
74 0.432 0.777 0.231- 22 2.13 20 2.17 19 2.23 23 2.37
75 0.548 0.765 0.278- 18 2.07 23 2.09 22 2.23
76 0.208 0.768 0.241- 17 2.07 24 2.09 21 2.24
77 0.217 0.531 0.236- 17 1.98 21 2.10 8 2.15
78 0.542 0.004 0.283- 18 1.98 22 2.12 7 2.17
79 0.439 0.527 0.232- 19 2.18 23 2.21 6 2.24 4 2.29
80 0.321 0.008 0.287- 20 2.17 5 2.22 24 2.25 3 2.27
81 0.226 0.681 0.984- 25 1.93 21 2.11 32 2.26
82 0.531 0.851 0.536- 26 1.94 22 2.11 31 2.25
83 0.458 0.684 0.974- 27 2.08 23 2.11 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 0.415 0.936 0.974- 30 2.06 20 2.07 11 2.17
87 0.578 0.596 0.555- 10 1.93 31 2.10
88 0.177 0.937 0.953- 9 1.95 32 2.13
89 0.324 0.760 0.789- 29 2.12 27 2.20 28 2.26 32 2.29
90 0.432 0.777 0.731- 30 2.13 28 2.17 27 2.23 31 2.38
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 0.736- 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 2.19 14 2.22 12 2.30
96 0.321 0.009 0.787- 28 2.17 13 2.22 32 2.25 11 2.28
97 0.685 0.389 0.222- 121 0.93 122 0.97 2 2.37
98 0.710 0.412 0.611- 99 1.65
99 0.779 0.423 0.635- 98 1.65 101 1.90 103 1.94 102 2.18
100 0.815 0.367 0.333- 105 1.43 104 1.44
101 0.788 0.322 0.805- 108 1.09 107 1.10 106 1.10 99 1.90
102 0.865 0.367 0.588- 110 1.10 109 1.10 111 1.12 99 2.18
103 0.797 0.604 0.614- 114 1.11 112 1.11 113 1.12 99 1.94
104 0.849 0.465 0.256- 115 1.11 116 1.12 117 1.12 100 1.44
105 0.833 0.237 0.336- 120 1.11 118 1.11 119 1.12 100 1.43
106 0.752 0.257 0.803- 101 1.10
107 0.828 0.266 0.820- 101 1.10
108 0.783 0.374 0.888- 101 1.09
109 0.871 0.262 0.602- 102 1.10
110 0.887 0.404 0.496- 102 1.10
111 0.891 0.399 0.668- 102 1.12
112 0.791 0.637 0.711- 103 1.11
113 0.840 0.636 0.577- 103 1.12
114 0.765 0.655 0.545- 103 1.11
115 0.889 0.433 0.214- 104 1.11
116 0.824 0.516 0.171- 104 1.12
117 0.860 0.544 0.312- 104 1.12
118 0.832 0.181 0.437- 105 1.11
119 0.802 0.184 0.282- 105 1.12
120 0.876 0.223 0.293- 105 1.11
121 0.710 0.358 0.166- 97 0.93
122 0.705 0.382 0.306- 97 0.97
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)
0.174205090 0.114215010 0.365343550
0.588278920 0.421394960 0.155001610
0.390502370 0.123178570 0.370001480
0.369106910 0.413898380 0.145900570
0.278649250 0.165599480 0.152224270
0.482444540 0.370480950 0.367037960
0.507364540 0.164220060 0.147008860
0.252339690 0.371969440 0.368086240
0.174197040 0.114196120 0.865099570
0.596329560 0.425997730 0.642384070
0.390862740 0.123836890 0.870258820
0.368947400 0.413793240 0.646591960
0.278705190 0.165626640 0.652333700
0.484226920 0.372126990 0.863513460
0.507949780 0.165557720 0.646975010
0.252289100 0.371969450 0.868136040
0.174138930 0.613673660 0.365952920
0.583373010 0.918524650 0.153323640
0.390092680 0.621318940 0.370750030
0.368109400 0.914902510 0.147051320
0.278597890 0.665515390 0.152739000
0.479123610 0.869890010 0.365649840
0.506794880 0.660251630 0.148822050
0.251917450 0.871964740 0.368217340
0.174164340 0.613774850 0.865786880
0.583465750 0.919546560 0.652400160
0.390198450 0.621218670 0.871286120
0.368064180 0.915095280 0.647347320
0.278665420 0.665624360 0.652743890
0.479190260 0.870416440 0.865465640
0.506762540 0.658320460 0.649934000
0.251979550 0.872001760 0.868162730
0.226230870 0.180748000 0.483663400
0.537817270 0.349961030 0.029986020
0.459648830 0.186146010 0.472373660
0.299387900 0.352820560 0.044449310
0.343909150 0.103035040 0.044034740
0.416174800 0.434802880 0.474062110
0.579481460 0.093340220 0.059922550
0.177249270 0.435906780 0.453181950
0.325173040 0.259630490 0.287523620
0.433921410 0.277827190 0.230143680
0.549802830 0.266914380 0.273167930
0.208927120 0.268762630 0.241046120
0.216951830 0.031381840 0.235188030
0.544905210 0.503232770 0.284071340
0.436856880 0.028517230 0.230187880
0.321920200 0.507692250 0.286921740
0.226226250 0.180687210 0.983558670
0.539460390 0.351471330 0.530816850
0.460318510 0.186187210 0.971036990
0.299455770 0.352783460 0.544703040
0.343635630 0.102686120 0.543758960
0.416667790 0.435061270 0.973608210
0.578244330 0.092357890 0.557611790
0.177181710 0.435899970 0.953021660
0.325278190 0.259744290 0.787628970
0.434211570 0.278323660 0.730368140
0.552122900 0.270176760 0.768521830
0.208979870 0.268762330 0.740995010
0.217005330 0.031358500 0.735080800
0.548318020 0.501539370 0.777869160
0.436936050 0.028753770 0.730378500
0.322059450 0.507782220 0.787203410
0.225908760 0.680651260 0.484335460
0.531133900 0.851553860 0.035394200
0.457686940 0.684358630 0.474416930
0.298850390 0.852750270 0.044889870
0.343753760 0.601231610 0.044636220
0.414517760 0.936385330 0.473416630
0.579230850 0.596730880 0.060444590
0.176873020 0.936638460 0.453018380
0.324280320 0.759420650 0.288579500
0.432006130 0.776518730 0.230882200
0.547985270 0.764517710 0.277510540
0.208422200 0.768285350 0.241491350
0.217220010 0.531229400 0.235754670
0.541523290 0.003527590 0.282596160
0.438669580 0.527496030 0.231812310
0.321354750 0.008469620 0.287001270
0.225892510 0.680658060 0.984338220
0.531034420 0.851045930 0.535783570
0.458144230 0.684266720 0.973959980
0.298865540 0.852697380 0.544866130
0.343671370 0.600962000 0.544813730
0.414640410 0.936451080 0.973545580
0.578426550 0.596422930 0.555272790
0.176837870 0.936673730 0.952845220
0.324236110 0.759522620 0.788702790
0.431935730 0.776666940 0.731292410
0.547923350 0.764891610 0.777421270
0.208407650 0.768363180 0.741465060
0.217319480 0.531277770 0.735773880
0.541880240 0.004487950 0.782754640
0.439107020 0.527909600 0.732055650
0.321410200 0.008679140 0.787249220
0.684563380 0.388744990 0.222359880
0.709621710 0.412027790 0.610773110
0.778669980 0.422822210 0.635499330
0.815033950 0.366784520 0.333005510
0.788122950 0.322329380 0.804771150
0.864801530 0.366716860 0.587954040
0.797215380 0.603666150 0.614261060
0.848858640 0.464518400 0.255810410
0.833242240 0.236988830 0.335928980
0.751861100 0.256660370 0.803334960
0.827561740 0.266103550 0.820058260
0.782669780 0.374332240 0.888015200
0.870770320 0.262028570 0.602282780
0.886973570 0.404148990 0.495563850
0.891295760 0.398899450 0.667788800
0.791395220 0.636802680 0.710885150
0.840441650 0.635961850 0.577060210
0.765433400 0.655032240 0.545167280
0.888891230 0.432666580 0.213713160
0.823616470 0.515638060 0.171093490
0.859879090 0.543565910 0.311633090
0.832434000 0.180809500 0.437415310
0.801887470 0.184158030 0.282377080
0.875705800 0.222985310 0.292778260
0.709897280 0.357751750 0.165577650
0.704771240 0.382409300 0.306265610
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)
0.17420509 0.11421501 0.36534355
0.58827892 0.42139496 0.15500161
0.39050237 0.12317857 0.37000148
0.36910691 0.41389838 0.14590057
0.27864925 0.16559948 0.15222427
0.48244454 0.37048095 0.36703796
0.50736454 0.16422006 0.14700886
0.25233969 0.37196944 0.36808624
0.17419704 0.11419612 0.86509957
0.59632956 0.42599773 0.64238407
0.39086274 0.12383689 0.87025882
0.36894740 0.41379324 0.64659196
0.27870519 0.16562664 0.65233370
0.48422692 0.37212699 0.86351346
0.50794978 0.16555772 0.64697501
0.25228910 0.37196945 0.86813604
0.17413893 0.61367366 0.36595292
0.58337301 0.91852465 0.15332364
0.39009268 0.62131894 0.37075003
0.36810940 0.91490251 0.14705132
0.27859789 0.66551539 0.15273900
0.47912361 0.86989001 0.36564984
0.50679488 0.66025163 0.14882205
0.25191745 0.87196474 0.36821734
0.17416434 0.61377485 0.86578688
0.58346575 0.91954656 0.65240016
0.39019845 0.62121867 0.87128612
0.36806418 0.91509528 0.64734732
0.27866542 0.66562436 0.65274389
0.47919026 0.87041644 0.86546564
0.50676254 0.65832046 0.64993400
0.25197955 0.87200176 0.86816273
0.22623087 0.18074800 0.48366340
0.53781727 0.34996103 0.02998602
0.45964883 0.18614601 0.47237366
0.29938790 0.35282056 0.04444931
0.34390915 0.10303504 0.04403474
0.41617480 0.43480288 0.47406211
0.57948146 0.09334022 0.05992255
0.17724927 0.43590678 0.45318195
0.32517304 0.25963049 0.28752362
0.43392141 0.27782719 0.23014368
0.54980283 0.26691438 0.27316793
0.20892712 0.26876263 0.24104612
0.21695183 0.03138184 0.23518803
0.54490521 0.50323277 0.28407134
0.43685688 0.02851723 0.23018788
0.32192020 0.50769225 0.28692174
0.22622625 0.18068721 0.98355867
0.53946039 0.35147133 0.53081685
0.46031851 0.18618721 0.97103699
0.29945577 0.35278346 0.54470304
0.34363563 0.10268612 0.54375896
0.41666779 0.43506127 0.97360821
0.57824433 0.09235789 0.55761179
0.17718171 0.43589997 0.95302166
0.32527819 0.25974429 0.78762897
0.43421157 0.27832366 0.73036814
0.55212290 0.27017676 0.76852183
0.20897987 0.26876233 0.74099501
0.21700533 0.03135850 0.73508080
0.54831802 0.50153937 0.77786916
0.43693605 0.02875377 0.73037850
0.32205945 0.50778222 0.78720341
0.22590876 0.68065126 0.48433546
0.53113390 0.85155386 0.03539420
0.45768694 0.68435863 0.47441693
0.29885039 0.85275027 0.04488987
0.34375376 0.60123161 0.04463622
0.41451776 0.93638533 0.47341663
0.57923085 0.59673088 0.06044459
0.17687302 0.93663846 0.45301838
0.32428032 0.75942065 0.28857950
0.43200613 0.77651873 0.23088220
0.54798527 0.76451771 0.27751054
0.20842220 0.76828535 0.24149135
0.21722001 0.53122940 0.23575467
0.54152329 0.00352759 0.28259616
0.43866958 0.52749603 0.23181231
0.32135475 0.00846962 0.28700127
0.22589251 0.68065806 0.98433822
0.53103442 0.85104593 0.53578357
0.45814423 0.68426672 0.97395998
0.29886554 0.85269738 0.54486613
0.34367137 0.60096200 0.54481373
0.41464041 0.93645108 0.97354558
0.57842655 0.59642293 0.55527279
0.17683787 0.93667373 0.95284522
0.32423611 0.75952262 0.78870279
0.43193573 0.77666694 0.73129241
0.54792335 0.76489161 0.77742127
0.20840765 0.76836318 0.74146506
0.21731948 0.53127777 0.73577388
0.54188024 0.00448795 0.78275464
0.43910702 0.52790960 0.73205565
0.32141020 0.00867914 0.78724922
0.68456338 0.38874499 0.22235988
0.70962171 0.41202779 0.61077311
0.77866998 0.42282221 0.63549933
0.81503395 0.36678452 0.33300551
0.78812295 0.32232938 0.80477115
0.86480153 0.36671686 0.58795404
0.79721538 0.60366615 0.61426106
0.84885864 0.46451840 0.25581041
0.83324224 0.23698883 0.33592898
0.75186110 0.25666037 0.80333496
0.82756174 0.26610355 0.82005826
0.78266978 0.37433224 0.88801520
0.87077032 0.26202857 0.60228278
0.88697357 0.40414899 0.49556385
0.89129576 0.39889945 0.66778880
0.79139522 0.63680268 0.71088515
0.84044165 0.63596185 0.57706021
0.76543340 0.65503224 0.54516728
0.88889123 0.43266658 0.21371316
0.82361647 0.51563806 0.17109349
0.85987909 0.54356591 0.31163309
0.83243400 0.18080950 0.43741531
0.80188747 0.18415803 0.28237708
0.87570580 0.22298531 0.29277826
0.70989728 0.35775175 0.16557765
0.70477124 0.38240930 0.30626561
position of ions in cartesian coordinates (Angst):
4.08685490 1.80851214 3.69649265
13.80103523 4.71224999 1.56828364
9.16119341 1.91098336 3.74362091
8.65925549 4.61799563 1.47620065
6.53711698 2.00186118 1.54018292
11.31815856 4.52209803 3.71363644
11.90278226 1.97869954 1.48741416
5.91989417 4.53956594 3.72424279
4.08666604 2.62951704 8.75295103
13.98990340 5.56181080 6.49954815
9.16964770 2.73997561 8.80515157
8.65551338 5.43962518 6.54212296
6.53842933 2.82393392 6.60021705
11.35997323 5.35532410 8.73690300
11.91651200 2.81439942 6.54599861
5.91870733 5.36125351 8.78367359
4.08530278 7.09282702 3.70265817
13.68594248 9.96817036 1.55130618
9.15158207 7.18158207 3.75119463
8.63585389 9.91954833 1.48784377
6.53591207 7.29085748 1.54539088
11.24024947 9.80260605 3.69959165
11.88941802 7.22874063 1.50575975
5.90998842 9.82877165 3.72556924
4.08589890 7.91523021 8.75990513
13.68811816 10.79906836 6.60088948
9.15406344 8.00300794 8.81554564
8.63479302 10.74367948 6.54976559
6.53749633 8.11362383 6.60436729
11.24181308 10.62947761 8.75665488
11.88865932 8.03174535 6.57593724
5.91144528 10.65067914 8.78394364
5.30738073 2.70672794 4.89363560
12.61720391 3.75118914 0.30339417
10.78337074 2.74527710 4.77940766
7.02364612 3.80520372 0.44973162
8.06811554 1.16227128 0.44553706
9.76346913 5.37836384 4.79649115
13.59464664 1.08582572 0.60628760
4.15827142 5.35573047 4.58522875
7.62856602 3.21885414 2.90912197
10.17980496 3.31705293 2.32856012
12.89838539 3.27231428 2.76387320
4.90143441 3.23908230 2.43886942
5.08969427 0.71842323 2.37959812
12.78348712 5.79002572 2.87419231
10.24867114 0.67990485 2.32900733
7.55225433 5.84188227 2.90303224
5.30727235 3.52751843 9.95150290
12.65575154 4.59013607 5.37072732
10.79908145 3.56512211 9.82481037
7.02523835 4.62683383 5.51122576
8.06169875 1.97973283 5.50167370
9.77503469 6.20195688 9.85082560
13.56562355 1.89324312 5.64183461
4.15668646 6.17700067 9.64253389
7.63103284 4.04183666 7.96911482
10.18661212 4.14427909 7.38975811
12.95281428 4.12079510 7.77579157
4.90267193 4.06060076 7.49727923
5.09094938 1.53960576 7.43744012
12.86355172 6.58352693 7.87036649
10.25052847 1.50432585 7.38986293
7.55552114 6.66490245 7.96480907
5.29982403 7.99584896 4.90043541
12.46041192 9.06596500 0.35811334
10.73734477 8.01876757 4.80008117
7.01103613 9.09422412 0.45418914
8.06447008 6.43322281 0.45162275
9.72459494 10.68308246 4.78996028
13.58876733 6.41159022 0.61156953
4.14944459 10.65224146 4.58357377
7.60762279 8.50740947 2.91980521
10.13487245 8.59346548 2.33603236
12.85574539 8.54313794 2.80781109
4.88958898 8.52380520 2.44337419
5.09598578 6.00678182 2.38533130
12.70414721 0.50168032 2.85926665
10.29119712 5.96081180 2.34544308
7.53898886 0.56119603 2.90383691
5.29944280 8.81753105 9.95939027
12.45807811 9.88283752 5.42097987
10.74807280 8.83865010 9.85438475
7.01139155 9.91523126 5.51287588
8.06253721 7.25226816 5.51234571
9.72747231 11.50559549 9.85019191
13.56989843 7.22143996 5.61816895
4.14861997 11.47393563 9.64074870
7.60658563 9.33029633 7.97997958
10.13322086 9.41731294 7.39910974
12.85429275 9.36855202 7.86583481
4.88924764 9.34619092 7.50203513
5.09831935 6.82893067 7.44445260
12.71252127 1.33370512 7.91979706
10.30145947 6.78719206 7.40683209
7.54028972 1.38542541 7.96527257
16.05987059 4.47755986 2.24980477
16.64773951 5.36209217 6.17971307
18.26761330 5.51690681 6.42988936
19.12071277 4.42707440 3.36930109
18.48938017 4.73203498 8.14255689
20.28826119 4.84529298 5.94883306
18.70268876 7.39498951 6.21500364
19.91424067 5.33406334 2.58825235
19.54787962 3.05888908 3.39888033
17.63867644 4.03502297 8.12802573
19.41461497 4.16239360 8.29722964
18.36144869 5.41891295 8.98480803
20.42828912 3.76143702 6.09380916
20.80841769 5.08943644 5.01404262
20.90981636 5.31690836 6.75658949
18.56614769 7.90428417 7.19263207
19.71677792 7.67548716 5.83861088
17.95708287 7.82480844 5.51592287
20.85340603 4.92795757 2.16231852
19.32205886 5.73560340 1.73109893
20.17278065 6.26196268 3.15305807
19.52891829 2.63138311 4.42570419
18.81229608 2.41204357 2.85705003
20.54407558 2.83985298 2.96228765
16.65420439 4.05640569 1.67529047
16.53394739 4.54841526 3.09875069
--------------------------------------------------------------------------------------------------------
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 1876257. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23784. 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 2356
Maximum index for augmentation-charges 5230 (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 : 4360
total energy-change (2. order) : 0.7893890E+04 (-0.3802935E+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 = 194054.60815070
-Hartree energ DENC = -258611.79614289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.33107386
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = -0.01230310
eigenvalues EBANDS = -4254.11811578
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7893.88958564 eV
energy without entropy = 7893.90188874 energy(sigma->0) = 7893.89368667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4877
total energy-change (2. order) :-0.8200470E+04 (-0.7976342E+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 = 194054.60815070
-Hartree energ DENC = -258611.79614289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.33107386
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01346216
eigenvalues EBANDS = -12454.61383764
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.58037096 eV
energy without entropy = -306.59383312 energy(sigma->0) = -306.58485835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.8567847E+03 (-0.8507677E+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 = 194054.60815070
-Hartree energ DENC = -258611.79614289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.33107386
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01284926
eigenvalues EBANDS = -13311.39796716
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163.36511338 eV
energy without entropy = -1163.37796264 energy(sigma->0) = -1163.36939647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7416
total energy-change (2. order) :-0.7572556E+02 (-0.7561740E+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 = 194054.60815070
-Hartree energ DENC = -258611.79614289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.33107386
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01269199
eigenvalues EBANDS = -13387.12337397
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.09067746 eV
energy without entropy = -1239.10336945 energy(sigma->0) = -1239.09490812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) :-0.1124895E+02 (-0.1124780E+02)
number of electron 826.0000058 magnetization
augmentation part 65.6949343 magnetization
Broyden mixing:
rms(total) = 0.15266E+02 rms(broyden)= 0.15265E+02
rms(prec ) = 0.15642E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -258611.79614289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3538.33107386
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01269185
eigenvalues EBANDS = -13398.37232364
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.33962727 eV
energy without entropy = -1250.35231911 energy(sigma->0) = -1250.34385788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.2164773E+03 (-0.1206563E+03)
number of electron 826.0000040 magnetization
augmentation part 56.2548172 magnetization
Broyden mixing:
rms(total) = 0.64584E+01 rms(broyden)= 0.64544E+01
rms(prec ) = 0.65312E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -259926.71920105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3609.54806466
PAW double counting = 75849.24324380 -75464.10497947
entropy T*S EENTRO = 0.02785575
eigenvalues EBANDS = -11821.67797655
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1033.86232041 eV
energy without entropy = -1033.89017617 energy(sigma->0) = -1033.87160567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.2408095E+01 (-0.1399797E+02)
number of electron 826.0000054 magnetization
augmentation part 52.8443425 magnetization
Broyden mixing:
rms(total) = 0.34904E+01 rms(broyden)= 0.34891E+01
rms(prec ) = 0.35600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
0.8381 1.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -259863.72711167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3595.45210780
PAW double counting = 89231.61590305 -88846.30204604
entropy T*S EENTRO = 0.01162961
eigenvalues EBANDS = -11868.32538038
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.45422520 eV
energy without entropy = -1031.46585481 energy(sigma->0) = -1031.45810173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5488
total energy-change (2. order) : 0.3752953E+01 (-0.6472813E+01)
number of electron 826.0000042 magnetization
augmentation part 50.4939499 magnetization
Broyden mixing:
rms(total) = 0.12972E+01 rms(broyden)= 0.12941E+01
rms(prec ) = 0.14121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.2232 0.9618 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260373.75767223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3598.46836579
PAW double counting = 103235.39745339 -102831.26009948
entropy T*S EENTRO = 0.10335557
eigenvalues EBANDS = -11376.47334722
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.70127171 eV
energy without entropy = -1027.80462729 energy(sigma->0) = -1027.73572357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5392
total energy-change (2. order) : 0.1653527E+01 (-0.1805495E+01)
number of electron 826.0000052 magnetization
augmentation part 50.2415739 magnetization
Broyden mixing:
rms(total) = 0.68791E+00 rms(broyden)= 0.68324E+00
rms(prec ) = 0.79474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.2263 1.2627 0.8945 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260425.10566204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.01246851
PAW double counting = 106775.26712751 -106351.05993069
entropy T*S EENTRO = 0.06242683
eigenvalues EBANDS = -11345.04484752
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1026.04774495 eV
energy without entropy = -1026.11017178 energy(sigma->0) = -1026.06855390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.5399432E+00 (-0.1268914E+01)
number of electron 826.0000052 magnetization
augmentation part 49.7499613 magnetization
Broyden mixing:
rms(total) = 0.72173E+00 rms(broyden)= 0.71784E+00
rms(prec ) = 0.83950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0388
2.2589 1.2462 0.8919 0.5479 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260636.26828744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.20086842
PAW double counting = 107446.33864130 -107006.84022347
entropy T*S EENTRO = 0.08637787
eigenvalues EBANDS = -11150.84585084
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.50780172 eV
energy without entropy = -1025.59417959 energy(sigma->0) = -1025.53659435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) : 0.5839726E+00 (-0.1493711E+00)
number of electron 826.0000054 magnetization
augmentation part 49.9134635 magnetization
Broyden mixing:
rms(total) = 0.25528E+00 rms(broyden)= 0.25160E+00
rms(prec ) = 0.28662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
2.3833 1.6776 0.9282 0.5563 0.5563 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260627.94980219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.50751063
PAW double counting = 107671.89238621 -107229.74054599
entropy T*S EENTRO = 0.07157956
eigenvalues EBANDS = -11161.52562976
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.92382909 eV
energy without entropy = -1024.99540865 energy(sigma->0) = -1024.94768895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.1244325E+00 (-0.2516585E+00)
number of electron 826.0000051 magnetization
augmentation part 49.7262480 magnetization
Broyden mixing:
rms(total) = 0.57480E+00 rms(broyden)= 0.57302E+00
rms(prec ) = 0.68270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
2.4887 1.6606 0.9724 0.6395 0.6064 0.6064 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260764.61325783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.99320698
PAW double counting = 108309.77275496 -107855.96949769
entropy T*S EENTRO = 0.07365212
eigenvalues EBANDS = -11038.12579263
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.04826164 eV
energy without entropy = -1025.12191376 energy(sigma->0) = -1025.07281235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) : 0.4116851E-01 (-0.5752357E-01)
number of electron 826.0000055 magnetization
augmentation part 49.9971919 magnetization
Broyden mixing:
rms(total) = 0.55923E+00 rms(broyden)= 0.55323E+00
rms(prec ) = 0.65533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
2.5366 1.7076 0.9100 0.8188 0.8188 0.4337 0.4337 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260764.98049089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.36750669
PAW double counting = 108537.22709188 -108080.96668210
entropy T*S EENTRO = 0.16830022
eigenvalues EBANDS = -11040.64349138
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.00709313 eV
energy without entropy = -1025.17539335 energy(sigma->0) = -1025.06319320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) : 0.1957320E+00 (-0.6267605E-01)
number of electron 826.0000055 magnetization
augmentation part 49.8510759 magnetization
Broyden mixing:
rms(total) = 0.21036E+00 rms(broyden)= 0.20599E+00
rms(prec ) = 0.24517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9579
2.5935 1.7690 0.9593 0.9593 0.8953 0.4645 0.4645 0.3200 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260804.28795288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.50920554
PAW double counting = 108607.66209183 -108149.91283260
entropy T*S EENTRO = 0.03385583
eigenvalues EBANDS = -11002.63640130
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.81136113 eV
energy without entropy = -1024.84521695 energy(sigma->0) = -1024.82264640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.2682993E-01 (-0.1829358E-01)
number of electron 826.0000052 magnetization
augmentation part 49.8424458 magnetization
Broyden mixing:
rms(total) = 0.27641E+00 rms(broyden)= 0.27569E+00
rms(prec ) = 0.33530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
2.7030 1.7356 1.2698 0.9728 0.9041 0.5038 0.5038 0.3614 0.2552 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260830.22856201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.68578494
PAW double counting = 108669.75071123 -108210.74520795
entropy T*S EENTRO = 0.04414614
eigenvalues EBANDS = -10978.16573586
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.83819106 eV
energy without entropy = -1024.88233720 energy(sigma->0) = -1024.85290644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.4767661E-01 (-0.2861594E-01)
number of electron 826.0000053 magnetization
augmentation part 49.9185776 magnetization
Broyden mixing:
rms(total) = 0.11089E+00 rms(broyden)= 0.10761E+00
rms(prec ) = 0.13234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
2.7711 1.8756 1.4315 0.9807 0.8668 0.6265 0.6265 0.4536 0.3276 0.2604
0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260852.84600284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.85631052
PAW double counting = 108729.39768690 -108269.67252297
entropy T*S EENTRO = 0.06568397
eigenvalues EBANDS = -10956.41234248
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.79051444 eV
energy without entropy = -1024.85619842 energy(sigma->0) = -1024.81240910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) :-0.7051068E-02 (-0.4252220E-02)
number of electron 826.0000054 magnetization
augmentation part 49.8859209 magnetization
Broyden mixing:
rms(total) = 0.49770E-01 rms(broyden)= 0.49215E-01
rms(prec ) = 0.62646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
2.8489 2.1107 1.6182 1.0785 0.8165 0.8165 0.6354 0.5032 0.5032 0.2661
0.2661 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260881.36718760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.96314580
PAW double counting = 108729.56212534 -108269.45991624
entropy T*S EENTRO = 0.04680190
eigenvalues EBANDS = -10928.36320715
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.79756551 eV
energy without entropy = -1024.84436741 energy(sigma->0) = -1024.81316614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) :-0.8045201E-02 (-0.1466187E-02)
number of electron 826.0000054 magnetization
augmentation part 49.8779893 magnetization
Broyden mixing:
rms(total) = 0.77691E-01 rms(broyden)= 0.77545E-01
rms(prec ) = 0.93860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0114
2.9788 2.4906 1.6805 1.3312 0.9223 0.7318 0.6398 0.6398 0.4849 0.4849
0.2758 0.2758 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260903.83327904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.00340939
PAW double counting = 108697.88272555 -108237.96081387
entropy T*S EENTRO = 0.04279197
eigenvalues EBANDS = -10905.76111716
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.80561071 eV
energy without entropy = -1024.84840269 energy(sigma->0) = -1024.81987470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5080
total energy-change (2. order) :-0.4976817E-02 (-0.1719859E-02)
number of electron 826.0000054 magnetization
augmentation part 49.9001894 magnetization
Broyden mixing:
rms(total) = 0.33945E-01 rms(broyden)= 0.33043E-01
rms(prec ) = 0.41581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
3.6002 2.5863 1.7811 1.2911 1.0249 0.8429 0.6765 0.6765 0.5465 0.5465
0.4374 0.2114 0.2758 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260920.26605292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.03675935
PAW double counting = 108668.35362937 -108208.76263037
entropy T*S EENTRO = 0.05581097
eigenvalues EBANDS = -10889.04877637
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.81058753 eV
energy without entropy = -1024.86639850 energy(sigma->0) = -1024.82919119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.8950463E-02 (-0.3956087E-03)
number of electron 826.0000054 magnetization
augmentation part 49.8988589 magnetization
Broyden mixing:
rms(total) = 0.41177E-01 rms(broyden)= 0.41100E-01
rms(prec ) = 0.49410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
3.9225 2.6542 1.8146 1.4391 1.0290 1.0290 0.8059 0.6579 0.6579 0.5609
0.5609 0.4427 0.2114 0.2757 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260937.07154788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.08093835
PAW double counting = 108662.97439761 -108203.54070401
entropy T*S EENTRO = 0.05644490
eigenvalues EBANDS = -10872.13973941
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.81953799 eV
energy without entropy = -1024.87598289 energy(sigma->0) = -1024.83835296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4976
total energy-change (2. order) :-0.5236921E-02 (-0.1656196E-03)
number of electron 826.0000054 magnetization
augmentation part 49.8824253 magnetization
Broyden mixing:
rms(total) = 0.25281E-01 rms(broyden)= 0.24780E-01
rms(prec ) = 0.30142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
4.3779 2.6455 1.8953 1.6539 1.0960 1.0960 0.8023 0.8023 0.6500 0.6500
0.6330 0.4801 0.4801 0.2114 0.2755 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260946.80772519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.09628404
PAW double counting = 108655.92801794 -108196.63221288
entropy T*S EENTRO = 0.04845436
eigenvalues EBANDS = -10862.27826562
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.82477491 eV
energy without entropy = -1024.87322927 energy(sigma->0) = -1024.84092637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.3285444E-02 (-0.8148459E-04)
number of electron 826.0000054 magnetization
augmentation part 49.8877863 magnetization
Broyden mixing:
rms(total) = 0.51123E-02 rms(broyden)= 0.49518E-02
rms(prec ) = 0.67412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
5.0876 2.6082 2.3133 1.7405 1.1991 1.0006 1.0006 0.8376 0.6422 0.6422
0.6645 0.6645 0.4795 0.4795 0.2114 0.2755 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 194054.60815070
-Hartree energ DENC = -260951.98117617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.11035789
PAW double counting = 108658.46530320 -108199.20463315
entropy T*S EENTRO = 0.05214231
eigenvalues EBANDS = -10857.09072689
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1024.82806036 eV
energy without entropy = -1024.88020267 energy(sigma->0) = -1024.84544113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------