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 22:57:55
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 0.172 0.114 0.361- 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 0.147- 71 2.01 34 2.01 97 2.02 46 2.05 43 2.13 23 3.21 6 3.33 7 3.35
3 0.388 0.124 0.366- 35 2.07 53 2.08 47 2.17 70 2.17 41 2.18 42 2.23 80 2.27 28 3.35
6 3.39 22 3.40 5 3.43 20 3.46
4 0.367 0.414 0.142- 54 2.07 36 2.10 42 2.16 69 2.17 48 2.18 41 2.25 79 2.28 27 3.32
5 3.37 21 3.42 6 3.45 19 3.46
5 0.276 0.166 0.148- 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 0.480 0.372 0.360- 50 2.08 38 2.10 46 2.11 42 2.16 35 2.17 43 2.20 79 2.22 2 3.33
3 3.39 15 3.39 7 3.42 19 3.43 4 3.45
7 0.505 0.164 0.143- 43 2.06 51 2.10 39 2.10 78 2.17 34 2.22 47 2.27 42 2.35 18 3.15
2 3.35 14 3.39 6 3.42
8 0.250 0.372 0.364- 44 2.10 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.30 17 3.15
1 3.29 5 3.40 13 3.41
9 0.172 0.114 0.861- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.588 0.423 0.637- 50 1.98 87 2.00 98 2.02 62 2.09 59 2.15 31 3.22 15 3.35 14 3.38
11 0.388 0.124 0.866- 37 2.08 51 2.08 63 2.17 86 2.17 57 2.18 58 2.23 96 2.28 20 3.35
30 3.40 14 3.41 13 3.43 28 3.46
12 0.367 0.414 0.643- 38 2.06 52 2.10 58 2.17 85 2.17 64 2.18 57 2.25 95 2.28 19 3.33
13 3.37 29 3.41 27 3.46
13 0.277 0.166 0.648- 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 0.482 0.372 0.861- 34 2.08 54 2.11 62 2.12 58 2.17 51 2.17 59 2.21 95 2.23 10 3.38
7 3.39 11 3.41 15 3.41 27 3.44
15 0.505 0.165 0.643- 59 2.06 55 2.10 35 2.10 94 2.18 50 2.22 63 2.26 58 2.33 26 3.14
10 3.35 6 3.39 14 3.41
16 0.250 0.372 0.864- 60 2.09 36 2.10 56 2.12 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 0.172 0.614 0.362- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.15 21 3.27 24 3.29
18 0.582 0.919 0.149- 39 1.93 66 1.93 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29
19 0.388 0.622 0.367- 85 2.07 67 2.07 38 2.16 79 2.18 73 2.20 74 2.22 48 2.25 12 3.33
22 3.36 21 3.42 6 3.43 4 3.46
20 0.366 0.915 0.144- 86 2.07 68 2.10 80 2.16 74 2.17 37 2.18 47 2.26 73 2.26 11 3.35
21 3.37 5 3.39 22 3.42 3 3.46
21 0.276 0.666 0.149- 69 2.06 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.24 17 3.27
20 3.37 24 3.40 32 3.41 4 3.42 19 3.42
22 0.477 0.870 0.362- 70 2.07 82 2.11 78 2.12 74 2.13 67 2.15 75 2.23 47 2.23 18 3.27
19 3.36 3 3.40 20 3.42 31 3.43 23 3.44
23 0.504 0.660 0.147- 71 2.04 75 2.09 83 2.12 46 2.17 79 2.20 66 2.25 74 2.37 2 3.21
18 3.29 30 3.43 22 3.44
24 0.250 0.872 0.364- 76 2.10 84 2.10 72 2.12 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 0.172 0.614 0.862- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.581 0.920 0.649- 55 1.93 82 1.93 94 1.98 91 2.08 15 3.14 30 3.27 31 3.30
27 0.388 0.621 0.867- 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 3.44 12 3.46
28 0.366 0.915 0.644- 70 2.07 84 2.10 96 2.16 90 2.17 53 2.17 89 2.26 63 2.26 3 3.35
29 3.36 13 3.39 30 3.42 11 3.46
29 0.276 0.666 0.649- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.36 32 3.40 24 3.41 12 3.41 27 3.43
30 0.477 0.871 0.862- 86 2.07 66 2.11 94 2.12 90 2.13 83 2.16 91 2.23 63 2.23 26 3.27
27 3.36 11 3.40 28 3.42 31 3.43 23 3.43
31 0.504 0.661 0.647- 87 2.04 91 2.09 67 2.12 62 2.18 95 2.19 82 2.25 90 2.36 10 3.22
26 3.30 30 3.43 22 3.43
32 0.250 0.872 0.864- 92 2.10 68 2.10 88 2.13 61 2.15 96 2.24 81 2.26 89 2.29 9 3.14
25 3.29 29 3.40 21 3.41
33 0.224 0.181 0.479- 1 1.93 13 2.11 8 2.26
34 0.535 0.348 0.025- 2 2.01 14 2.08 7 2.22
35 0.457 0.185 0.468- 3 2.07 15 2.10 6 2.17
36 0.297 0.353 0.040- 4 2.10 16 2.10 5 2.16
37 0.342 0.103 0.040- 5 2.06 11 2.08 20 2.18
38 0.414 0.436 0.470- 12 2.06 6 2.10 19 2.16
39 0.577 0.092 0.055- 18 1.93 7 2.10
40 0.175 0.436 0.450- 17 1.95 8 2.12
41 0.323 0.260 0.283- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.431 0.278 0.226- 6 2.16 4 2.16 3 2.23 7 2.35
43 0.546 0.267 0.269- 7 2.06 2 2.13 6 2.20
44 0.207 0.269 0.237- 1 2.07 8 2.10 5 2.24
45 0.215 0.032 0.231- 1 1.98 5 2.11 24 2.15
46 0.543 0.505 0.281- 2 2.05 6 2.11 23 2.17
47 0.435 0.029 0.227- 3 2.17 22 2.23 20 2.26 7 2.27
48 0.320 0.508 0.283- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.224 0.181 0.979- 9 1.93 5 2.11 16 2.26
50 0.533 0.348 0.524- 10 1.98 6 2.08 15 2.22
51 0.458 0.185 0.967- 11 2.08 7 2.10 14 2.17
52 0.297 0.353 0.540- 12 2.10 8 2.10 13 2.16
53 0.341 0.103 0.540- 13 2.06 3 2.08 28 2.17
54 0.414 0.435 0.970- 4 2.07 14 2.11 27 2.17
55 0.575 0.093 0.553- 26 1.93 15 2.10
56 0.175 0.436 0.950- 25 1.95 16 2.12
57 0.323 0.260 0.784- 13 2.13 11 2.18 12 2.25 16 2.31
58 0.432 0.278 0.727- 14 2.17 12 2.17 11 2.23 15 2.33
59 0.548 0.268 0.766- 15 2.06 10 2.15 14 2.21
60 0.207 0.269 0.737- 9 2.07 16 2.09 13 2.24
61 0.215 0.032 0.731- 9 1.98 13 2.11 32 2.15
62 0.545 0.505 0.779- 10 2.09 14 2.12 31 2.18
63 0.435 0.029 0.727- 11 2.17 30 2.23 28 2.26 15 2.26
64 0.320 0.508 0.783- 12 2.18 29 2.23 16 2.24 27 2.25
65 0.224 0.681 0.480- 17 1.93 29 2.11 24 2.26
66 0.529 0.852 0.032- 18 1.93 30 2.11 23 2.25
67 0.455 0.685 0.470- 19 2.07 31 2.12 22 2.15
68 0.297 0.853 0.041- 20 2.10 32 2.10 21 2.16
69 0.341 0.602 0.041- 21 2.06 27 2.07 4 2.17
70 0.412 0.937 0.470- 22 2.07 28 2.07 3 2.17
71 0.575 0.601 0.056- 2 2.01 23 2.04
72 0.175 0.937 0.450- 1 1.95 24 2.12
73 0.322 0.760 0.285- 21 2.12 19 2.20 20 2.26 24 2.29
74 0.430 0.777 0.228- 22 2.13 20 2.17 19 2.22 23 2.37
75 0.546 0.765 0.275- 18 2.08 23 2.09 22 2.23
76 0.206 0.769 0.237- 17 2.07 24 2.10 21 2.24
77 0.215 0.531 0.232- 17 1.98 21 2.11 8 2.15
78 0.540 0.004 0.279- 18 1.98 22 2.12 7 2.17
79 0.436 0.528 0.227- 19 2.18 23 2.20 6 2.22 4 2.28
80 0.319 0.009 0.283- 20 2.16 5 2.22 24 2.24 3 2.27
81 0.224 0.681 0.980- 25 1.93 21 2.11 32 2.26
82 0.529 0.852 0.532- 26 1.93 22 2.11 31 2.25
83 0.456 0.685 0.970- 27 2.08 23 2.12 30 2.16
84 0.297 0.853 0.541- 28 2.10 24 2.10 29 2.16
85 0.341 0.601 0.541- 29 2.06 19 2.07 12 2.17
86 0.412 0.937 0.970- 30 2.07 20 2.07 11 2.17
87 0.572 0.602 0.551- 10 2.00 31 2.04
88 0.175 0.937 0.949- 9 1.95 32 2.13
89 0.322 0.760 0.785- 29 2.12 27 2.21 28 2.26 32 2.29
90 0.430 0.777 0.728- 30 2.13 28 2.17 27 2.23 31 2.36
91 0.546 0.766 0.774- 26 2.08 31 2.09 30 2.23
92 0.206 0.769 0.737- 25 2.07 32 2.10 29 2.25
93 0.215 0.531 0.732- 25 1.98 29 2.11 16 2.15
94 0.540 0.004 0.779- 26 1.98 30 2.12 15 2.18
95 0.436 0.528 0.728- 27 2.18 31 2.19 14 2.23 12 2.28
96 0.319 0.009 0.783- 28 2.16 13 2.22 32 2.24 11 2.28
97 0.673 0.391 0.159- 121 0.94 2 2.02
98 0.672 0.400 0.601- 122 0.98 10 2.02
99 0.830 0.413 0.587- 100 1.81 102 1.88 103 1.91 101 1.94
100 0.829 0.378 0.419- 105 1.47 104 1.48 99 1.81
101 0.796 0.311 0.741- 106 1.10 107 1.10 108 1.11 99 1.94
102 0.907 0.374 0.625- 110 1.10 111 1.10 109 1.10 99 1.88
103 0.817 0.589 0.598- 114 1.10 113 1.11 112 1.11 99 1.91
104 0.852 0.468 0.307- 117 1.10 116 1.11 115 1.12 100 1.48
105 0.833 0.248 0.387- 118 1.10 119 1.11 120 1.12 100 1.47
106 0.750 0.288 0.746- 101 1.10
107 0.820 0.222 0.771- 101 1.10
108 0.803 0.368 0.822- 101 1.11
109 0.910 0.269 0.630- 102 1.10
110 0.934 0.417 0.542- 102 1.10
111 0.923 0.399 0.719- 102 1.10
112 0.814 0.596 0.705- 103 1.11
113 0.852 0.652 0.560- 103 1.11
114 0.777 0.632 0.554- 103 1.10
115 0.892 0.431 0.268- 104 1.12
116 0.823 0.485 0.221- 104 1.11
117 0.863 0.563 0.332- 104 1.10
118 0.826 0.172 0.473- 105 1.10
119 0.801 0.231 0.311- 105 1.11
120 0.875 0.229 0.345- 105 1.12
121 0.704 0.345 0.130- 97 0.94
122 0.688 0.395 0.514- 98 0.98
LATTYP: Found a simple monoclinic cell.
ALAT = 10.2504199986
B/A-ratio = 2.2886886589
C/A-ratio = 1.0319655196
COS(beta) = -0.1603067240
Lattice vectors:
A1 = ( 0.0000000000, 1.6432112500, 10.1178538700)
A2 = ( -23.4600200000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, -10.5780800000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2510.8665
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
position of ions in fractional coordinates (direct lattice)
0.172001330 0.114462840 0.361347120
0.588361930 0.420857040 0.146930420
0.388252910 0.123621620 0.365814750
0.366896100 0.413999960 0.142051540
0.276403700 0.165817690 0.148163600
0.480056060 0.371694840 0.359738050
0.505185480 0.164067260 0.142715390
0.250284380 0.372199980 0.363939870
0.171978810 0.114493370 0.860992310
0.588408970 0.422520100 0.636542690
0.388475440 0.124138820 0.866310580
0.366996720 0.414068530 0.642897600
0.276518750 0.165866770 0.648206830
0.481745480 0.372128430 0.860721280
0.504683370 0.164705590 0.643024340
0.250212000 0.372222750 0.863920620
0.171960220 0.613823600 0.361996370
0.581738650 0.918895030 0.149280690
0.387821470 0.621514770 0.367006690
0.365920050 0.915122660 0.143521190
0.276363350 0.665755640 0.148733270
0.477091340 0.870349140 0.362127390
0.504231180 0.660020760 0.146662350
0.249786900 0.872200620 0.364113570
0.171965490 0.613938330 0.861754990
0.581468440 0.920208950 0.648537200
0.387990580 0.621346480 0.867294170
0.365889190 0.915279770 0.643633000
0.276474020 0.665811500 0.648731520
0.477228750 0.870740680 0.862073600
0.503794040 0.660737270 0.647240280
0.249827450 0.872272450 0.864123780
0.224081320 0.181115710 0.479401640
0.534693740 0.347606590 0.025388820
0.456506510 0.185277780 0.467974830
0.297204140 0.352955750 0.040268890
0.341575430 0.103215620 0.040083670
0.413646340 0.435668130 0.470212940
0.576726430 0.092140420 0.055045640
0.175356990 0.436279540 0.449717010
0.322699050 0.259877950 0.283478040
0.430925980 0.277590010 0.225665430
0.546250830 0.266829730 0.268603900
0.206623850 0.269033080 0.236884390
0.214671050 0.031579180 0.231173350
0.543238570 0.504736180 0.281380880
0.434709480 0.028510010 0.226685170
0.319668460 0.507961760 0.282943940
0.224045660 0.181054190 0.979248210
0.533074280 0.347897450 0.524054150
0.457540030 0.185450670 0.967397890
0.297322900 0.352947720 0.540491080
0.341352430 0.102837990 0.539858800
0.414201530 0.435404420 0.969971040
0.575440440 0.092665550 0.553448140
0.175285120 0.436327700 0.949532600
0.322941450 0.259944080 0.783529690
0.431569740 0.278311320 0.726689850
0.547770430 0.268233980 0.766110110
0.206717510 0.269074420 0.736756840
0.214744760 0.031581110 0.731060280
0.544674910 0.505230750 0.778695840
0.434650040 0.028849980 0.726859150
0.319809530 0.508038490 0.783202530
0.223733840 0.681077450 0.480174940
0.528786760 0.852470940 0.032432130
0.455072930 0.685335840 0.470441810
0.296687960 0.852970570 0.040810680
0.341420500 0.601549550 0.040585210
0.412467770 0.936741230 0.470153090
0.574608420 0.600987890 0.056012000
0.174908660 0.937027990 0.449529760
0.321903740 0.759618920 0.284605670
0.429500230 0.777227190 0.227895570
0.545813370 0.765456170 0.274624540
0.206139370 0.768575310 0.237382400
0.214937350 0.531431970 0.231679200
0.539756760 0.003625010 0.278804250
0.435919470 0.528035630 0.227473610
0.319091370 0.008583170 0.283011710
0.223691060 0.681121390 0.980118380
0.528759790 0.852319770 0.532192500
0.455702410 0.684910250 0.970012510
0.296745940 0.852905760 0.540769770
0.341401900 0.601420230 0.540829100
0.412462130 0.936746730 0.970032710
0.572426520 0.602200290 0.550710560
0.174866750 0.937128540 0.949325910
0.321951800 0.759751870 0.784634060
0.429509510 0.777485070 0.728085530
0.545952970 0.766135460 0.774336310
0.206175550 0.768646340 0.737343150
0.215051880 0.531479310 0.731682880
0.539777470 0.004439180 0.778921330
0.436454650 0.527939450 0.728200190
0.319180140 0.008838620 0.783229880
0.673431730 0.391461210 0.158760630
0.672218920 0.399730430 0.601146950
0.830406750 0.412693460 0.586712820
0.828633570 0.378166400 0.419351440
0.795533240 0.311492170 0.740723380
0.907232840 0.373832960 0.625200870
0.816552090 0.588892830 0.598499810
0.852245490 0.468381520 0.307241870
0.832698220 0.247773640 0.387411220
0.749939930 0.287788580 0.746361720
0.820019450 0.222494700 0.771239570
0.803241450 0.368058590 0.821642490
0.909700410 0.269163150 0.630310190
0.934004630 0.417207190 0.542300340
0.922683770 0.399140150 0.719005810
0.813650870 0.595544760 0.705262390
0.852433300 0.651738560 0.559917050
0.776924780 0.631799070 0.553694090
0.892278230 0.431077540 0.268365710
0.822844230 0.485314320 0.221179520
0.862722030 0.563370020 0.331577840
0.825762030 0.172263460 0.473160630
0.801081840 0.230799650 0.311153700
0.875123140 0.228580970 0.345307580
0.704059380 0.345109810 0.129660760
0.688248940 0.394523000 0.514118580
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)
0.17200133 0.11446284 0.36134712
0.58836193 0.42085704 0.14693042
0.38825291 0.12362162 0.36581475
0.36689610 0.41399996 0.14205154
0.27640370 0.16581769 0.14816360
0.48005606 0.37169484 0.35973805
0.50518548 0.16406726 0.14271539
0.25028438 0.37219998 0.36393987
0.17197881 0.11449337 0.86099231
0.58840897 0.42252010 0.63654269
0.38847544 0.12413882 0.86631058
0.36699672 0.41406853 0.64289760
0.27651875 0.16586677 0.64820683
0.48174548 0.37212843 0.86072128
0.50468337 0.16470559 0.64302434
0.25021200 0.37222275 0.86392062
0.17196022 0.61382360 0.36199637
0.58173865 0.91889503 0.14928069
0.38782147 0.62151477 0.36700669
0.36592005 0.91512266 0.14352119
0.27636335 0.66575564 0.14873327
0.47709134 0.87034914 0.36212739
0.50423118 0.66002076 0.14666235
0.24978690 0.87220062 0.36411357
0.17196549 0.61393833 0.86175499
0.58146844 0.92020895 0.64853720
0.38799058 0.62134648 0.86729417
0.36588919 0.91527977 0.64363300
0.27647402 0.66581150 0.64873152
0.47722875 0.87074068 0.86207360
0.50379404 0.66073727 0.64724028
0.24982745 0.87227245 0.86412378
0.22408132 0.18111571 0.47940164
0.53469374 0.34760659 0.02538882
0.45650651 0.18527778 0.46797483
0.29720414 0.35295575 0.04026889
0.34157543 0.10321562 0.04008367
0.41364634 0.43566813 0.47021294
0.57672643 0.09214042 0.05504564
0.17535699 0.43627954 0.44971701
0.32269905 0.25987795 0.28347804
0.43092598 0.27759001 0.22566543
0.54625083 0.26682973 0.26860390
0.20662385 0.26903308 0.23688439
0.21467105 0.03157918 0.23117335
0.54323857 0.50473618 0.28138088
0.43470948 0.02851001 0.22668517
0.31966846 0.50796176 0.28294394
0.22404566 0.18105419 0.97924821
0.53307428 0.34789745 0.52405415
0.45754003 0.18545067 0.96739789
0.29732290 0.35294772 0.54049108
0.34135243 0.10283799 0.53985880
0.41420153 0.43540442 0.96997104
0.57544044 0.09266555 0.55344814
0.17528512 0.43632770 0.94953260
0.32294145 0.25994408 0.78352969
0.43156974 0.27831132 0.72668985
0.54777043 0.26823398 0.76611011
0.20671751 0.26907442 0.73675684
0.21474476 0.03158111 0.73106028
0.54467491 0.50523075 0.77869584
0.43465004 0.02884998 0.72685915
0.31980953 0.50803849 0.78320253
0.22373384 0.68107745 0.48017494
0.52878676 0.85247094 0.03243213
0.45507293 0.68533584 0.47044181
0.29668796 0.85297057 0.04081068
0.34142050 0.60154955 0.04058521
0.41246777 0.93674123 0.47015309
0.57460842 0.60098789 0.05601200
0.17490866 0.93702799 0.44952976
0.32190374 0.75961892 0.28460567
0.42950023 0.77722719 0.22789557
0.54581337 0.76545617 0.27462454
0.20613937 0.76857531 0.23738240
0.21493735 0.53143197 0.23167920
0.53975676 0.00362501 0.27880425
0.43591947 0.52803563 0.22747361
0.31909137 0.00858317 0.28301171
0.22369106 0.68112139 0.98011838
0.52875979 0.85231977 0.53219250
0.45570241 0.68491025 0.97001251
0.29674594 0.85290576 0.54076977
0.34140190 0.60142023 0.54082910
0.41246213 0.93674673 0.97003271
0.57242652 0.60220029 0.55071056
0.17486675 0.93712854 0.94932591
0.32195180 0.75975187 0.78463406
0.42950951 0.77748507 0.72808553
0.54595297 0.76613546 0.77433631
0.20617555 0.76864634 0.73734315
0.21505188 0.53147931 0.73168288
0.53977747 0.00443918 0.77892133
0.43645465 0.52793945 0.72820019
0.31918014 0.00883862 0.78322988
0.67343173 0.39146121 0.15876063
0.67221892 0.39973043 0.60114695
0.83040675 0.41269346 0.58671282
0.82863357 0.37816640 0.41935144
0.79553324 0.31149217 0.74072338
0.90723284 0.37383296 0.62520087
0.81655209 0.58889283 0.59849981
0.85224549 0.46838152 0.30724187
0.83269822 0.24777364 0.38741122
0.74993993 0.28778858 0.74636172
0.82001945 0.22249470 0.77123957
0.80324145 0.36805859 0.82164249
0.90970041 0.26916315 0.63031019
0.93400463 0.41720719 0.54230034
0.92268377 0.39914015 0.71900581
0.81365087 0.59554476 0.70526239
0.85243330 0.65173856 0.55991705
0.77692478 0.63179907 0.55369409
0.89227823 0.43107754 0.26836571
0.82284423 0.48531432 0.22117952
0.86272203 0.56337002 0.33157784
0.82576203 0.17226346 0.47316063
0.80108184 0.23079965 0.31115370
0.87512314 0.22858097 0.34530758
0.70405938 0.34510981 0.12966076
0.68824894 0.39452300 0.51411858
position of ions in cartesian coordinates (Angst):
4.03515464 1.80456673 3.65605736
13.80298265 4.69329716 1.48662052
9.10842103 1.90879030 3.70126018
8.60738984 4.61274539 1.43725672
6.48443633 1.99749688 1.49909765
11.26212477 4.52294336 3.63977702
11.85166146 1.97002814 1.44397346
5.87167656 4.53519125 3.68229042
4.03462632 2.62591228 8.71139438
13.80408620 5.51542553 6.44044592
9.11364159 2.73668166 8.76520385
8.60975039 5.43646660 6.50474397
6.48713541 2.81969272 6.55846198
11.30175860 5.35075119 8.70865213
11.83988195 2.79889374 6.50602631
5.86997852 5.35700611 8.74102259
4.03419020 7.08791165 3.66262637
13.64760036 9.96544485 1.51040021
9.09829944 7.17750248 3.71332006
8.58449169 9.91607634 1.45212643
6.48348972 7.28681660 1.50486149
11.19257238 9.80167463 3.66395201
11.82927357 7.22274962 1.48390823
5.86000567 9.82452345 3.68404789
4.03431383 7.91033426 8.71911106
13.64126123 10.79972751 6.56180462
9.10226677 7.99780031 8.77515567
8.58376772 10.73952762 6.51218464
6.48608604 8.10901024 6.56377072
11.19579602 10.62733361 8.72233471
11.81901825 8.05288421 6.54868257
5.86095697 10.64690567 8.74307813
5.25695225 2.70361464 4.85051574
12.54392583 3.71872951 0.25688037
10.70965185 2.72886468 4.73490094
6.97241507 3.79976445 0.40743474
8.01336642 1.15768902 0.40556072
9.70415141 5.38119153 4.75754581
13.53001358 1.06512035 0.55694374
4.11387849 5.35397993 4.55017099
7.57052617 3.21482405 2.86818938
10.10953211 3.30718531 2.28324984
12.81505540 3.26391918 2.71769501
4.84739965 3.23510454 2.39676164
5.03618713 0.71391374 2.33897817
12.74438772 5.80150792 2.84697063
10.19829309 0.67407279 2.29356742
7.49942846 5.83819680 2.86278544
5.25611566 3.52431738 9.90789029
12.50593327 4.54121873 5.30230331
10.73389825 3.55135112 9.78799049
6.97520118 4.62165024 5.46860977
8.00813483 1.97493054 5.46221245
9.71717618 6.19961011 9.81402524
13.49984423 1.88965581 5.59970741
4.11219242 6.17579197 9.60723209
7.57621288 4.03721408 7.92763891
10.12463473 4.13810434 7.35254171
12.85070524 4.09628125 7.75139014
4.84959692 4.05693787 7.45439804
5.03791636 1.53535398 7.39676108
12.77808428 6.62393306 7.87873072
10.19689863 1.49956053 7.35425466
7.50273797 6.66103900 7.92432875
5.24880036 7.99352062 4.85833987
12.40534797 9.07079864 0.32814355
10.67602004 8.02257262 4.75986149
6.96030548 9.08985150 0.41291650
8.00973176 6.42992934 0.41063522
9.67650213 10.68148452 4.75694026
13.48032503 6.44933753 0.56672123
4.10336066 10.65062940 4.54827642
7.55186818 8.50297694 2.87959858
10.07608399 8.59605196 2.30581407
12.80479258 8.54832274 2.77861096
4.83603374 8.52012055 2.40180043
5.04243453 6.00222776 2.34409629
12.66270438 0.49647993 2.82090066
10.22667948 5.95939033 2.30154475
7.48588992 0.55584148 2.86347113
5.24779674 8.81549810 9.91669454
12.40471525 9.89041142 5.38464595
10.69078765 8.83897089 9.81444483
6.96166569 9.91070433 5.47142951
8.00929540 7.25056777 5.47202980
9.67636982 11.50295051 9.81464921
13.42913761 7.27505663 5.57200897
4.10237745 11.47296368 9.60514083
7.55299567 9.32603558 7.93881276
10.07630169 9.42069760 7.36666300
12.80806760 9.37664032 7.83462163
4.83688253 9.34241304 7.46033024
5.04512141 6.82434020 7.40306046
12.66319024 1.32689029 7.88101219
10.23923482 6.78117248 7.36782311
7.48797247 1.38050778 7.92460547
15.79872185 4.40178525 1.60631685
15.77026931 5.21619190 6.08231699
19.48135896 5.32959754 5.93627458
19.43976012 4.68935744 4.24293659
18.66322572 4.51215408 7.49453092
21.28370057 4.98177206 6.32569104
19.15632836 7.21281709 6.05553362
19.99369624 5.45944049 3.10862834
19.53511690 3.25756786 3.91977011
17.59360576 4.27068060 7.55157882
19.23767270 3.62087627 7.80328927
18.84406048 5.24348539 8.31325865
21.34158981 3.88296213 6.37738640
21.91176730 5.30436505 5.48691559
21.64617970 5.40361487 7.27479572
19.08826568 7.45861521 7.13574180
19.99810227 7.81420462 5.66515889
18.22667088 7.59305746 5.60219589
20.93286512 5.00095426 2.71528504
19.30394209 5.49713838 2.23786206
20.23947608 6.50422558 3.35485613
19.37239374 2.59971953 4.78737011
18.79339599 2.95270842 3.14820767
20.53040637 2.98536109 3.49377163
16.51724714 3.86365920 1.31188862
16.14633390 5.01810129 5.20177666
--------------------------------------------------------------------------------------------------------
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 1876202. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23729. 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 2326
Maximum index for augmentation-charges 5221 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.7901318E+04 (-0.3804329E+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 = 195420.41194225
-Hartree energ DENC = -259963.78491548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.46440509
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.00408991
eigenvalues EBANDS = -4261.65414924
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7901.31829538 eV
energy without entropy = 7901.31420547 energy(sigma->0) = 7901.31693208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4892
total energy-change (2. order) :-0.8210340E+04 (-0.7988768E+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 = 195420.41194225
-Hartree energ DENC = -259963.78491548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.46440509
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01795353
eigenvalues EBANDS = -12472.00807563
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -309.02176738 eV
energy without entropy = -309.03972091 energy(sigma->0) = -309.02775189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) :-0.8535573E+03 (-0.8472532E+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 = 195420.41194225
-Hartree energ DENC = -259963.78491548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.46440509
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.20144743
eigenvalues EBANDS = -13325.74886953
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1162.57906738 eV
energy without entropy = -1162.78051482 energy(sigma->0) = -1162.64621653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.7644246E+02 (-0.7633388E+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 = 195420.41194225
-Hartree energ DENC = -259963.78491548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.46440509
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.20514086
eigenvalues EBANDS = -13402.19501886
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.02152328 eV
energy without entropy = -1239.22666414 energy(sigma->0) = -1239.08990357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.1121703E+02 (-0.1121601E+02)
number of electron 826.0000563 magnetization
augmentation part 65.6551974 magnetization
Broyden mixing:
rms(total) = 0.15390E+02 rms(broyden)= 0.15388E+02
rms(prec ) = 0.15767E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -259963.78491548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.46440509
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.20434566
eigenvalues EBANDS = -13413.41124905
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.23854868 eV
energy without entropy = -1250.44289433 energy(sigma->0) = -1250.30666390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2134281E+03 (-0.1259299E+03)
number of electron 826.0000441 magnetization
augmentation part 56.3282045 magnetization
Broyden mixing:
rms(total) = 0.65178E+01 rms(broyden)= 0.65135E+01
rms(prec ) = 0.65839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -261374.73218019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3610.79673435
PAW double counting = 76105.15661667 -75719.30596690
entropy T*S EENTRO = -0.00419762
eigenvalues EBANDS = -11744.34588313
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1036.81041281 eV
energy without entropy = -1036.80621519 energy(sigma->0) = -1036.80901360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.5979364E+01 (-0.1377170E+02)
number of electron 826.0000426 magnetization
augmentation part 52.6823529 magnetization
Broyden mixing:
rms(total) = 0.34540E+01 rms(broyden)= 0.34534E+01
rms(prec ) = 0.35192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
0.8803 2.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -261430.84455959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3596.95245451
PAW double counting = 89783.16620215 -89397.25241645
entropy T*S EENTRO = -0.00035395
eigenvalues EBANDS = -11668.47683987
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.83104919 eV
energy without entropy = -1030.83069524 energy(sigma->0) = -1030.83093121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5928
total energy-change (2. order) :-0.2533578E+00 (-0.7073254E+01)
number of electron 826.0000478 magnetization
augmentation part 51.1293232 magnetization
Broyden mixing:
rms(total) = 0.13766E+01 rms(broyden)= 0.13723E+01
rms(prec ) = 0.15064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.2321 0.8857 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -261762.18359121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3599.91626552
PAW double counting = 105328.71911819 -104921.12937940
entropy T*S EENTRO = -0.00465477
eigenvalues EBANDS = -11362.02662931
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.08440697 eV
energy without entropy = -1031.07975221 energy(sigma->0) = -1031.08285539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.1247768E+01 (-0.4473822E+01)
number of electron 826.0000431 magnetization
augmentation part 50.1459987 magnetization
Broyden mixing:
rms(total) = 0.10206E+01 rms(broyden)= 0.10140E+01
rms(prec ) = 0.11313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0666
2.2111 0.8966 0.7054 0.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -261872.54131893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.31548652
PAW double counting = 107665.68540681 -107246.38017466
entropy T*S EENTRO = -0.00220003
eigenvalues EBANDS = -11263.53830290
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.83663919 eV
energy without entropy = -1029.83443916 energy(sigma->0) = -1029.83590585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.1401268E+01 (-0.1328181E+01)
number of electron 826.0000452 magnetization
augmentation part 49.9001831 magnetization
Broyden mixing:
rms(total) = 0.69874E+00 rms(broyden)= 0.69597E+00
rms(prec ) = 0.78331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
2.2079 1.0084 0.8340 0.4477 0.4477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -261906.66322258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.00940395
PAW double counting = 107845.12587862 -107418.24309158
entropy T*S EENTRO = 0.01766450
eigenvalues EBANDS = -11236.30646834
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.43537143 eV
energy without entropy = -1028.45303593 energy(sigma->0) = -1028.44125960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5456
total energy-change (2. order) : 0.4839582E+00 (-0.6897028E+00)
number of electron 826.0000423 magnetization
augmentation part 49.8832540 magnetization
Broyden mixing:
rms(total) = 0.64764E+00 rms(broyden)= 0.64456E+00
rms(prec ) = 0.72486E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
2.2068 1.4261 0.9052 0.5678 0.5678 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -261941.23688941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.83297269
PAW double counting = 108152.90454998 -107718.08667623
entropy T*S EENTRO = 0.01772766
eigenvalues EBANDS = -11210.00756192
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.95141323 eV
energy without entropy = -1027.96914089 energy(sigma->0) = -1027.95732245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5312
total energy-change (2. order) : 0.2758388E+00 (-0.7546227E+00)
number of electron 826.0000463 magnetization
augmentation part 49.8271439 magnetization
Broyden mixing:
rms(total) = 0.61614E+00 rms(broyden)= 0.60994E+00
rms(prec ) = 0.67744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9411
2.2413 1.5333 0.8295 0.7639 0.4835 0.4835 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262035.40526001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.27098097
PAW double counting = 108619.01462000 -108172.46841595
entropy T*S EENTRO = 0.12728087
eigenvalues EBANDS = -11128.83924430
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.67557442 eV
energy without entropy = -1027.80285529 energy(sigma->0) = -1027.71800138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5552
total energy-change (2. order) : 0.2100833E-01 (-0.5831892E+00)
number of electron 826.0000427 magnetization
augmentation part 49.8772694 magnetization
Broyden mixing:
rms(total) = 0.48335E+00 rms(broyden)= 0.48019E+00
rms(prec ) = 0.58563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9254
2.2990 1.7841 0.9011 0.6706 0.6706 0.4867 0.3336 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262055.44361987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.79758322
PAW double counting = 108851.68784459 -108400.82424685
entropy T*S EENTRO = 0.02435573
eigenvalues EBANDS = -11113.52094692
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.65456609 eV
energy without entropy = -1027.67892182 energy(sigma->0) = -1027.66268467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5680
total energy-change (2. order) : 0.8876232E-01 (-0.2623255E+00)
number of electron 826.0000447 magnetization
augmentation part 49.8400421 magnetization
Broyden mixing:
rms(total) = 0.33921E+00 rms(broyden)= 0.33737E+00
rms(prec ) = 0.39173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
2.4466 1.6813 0.9040 0.7233 0.7233 0.4346 0.3816 0.3816 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262112.49155162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.39316000
PAW double counting = 109102.41732377 -108647.30727482
entropy T*S EENTRO = 0.06831332
eigenvalues EBANDS = -11061.27023841
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.56580376 eV
energy without entropy = -1027.63411708 energy(sigma->0) = -1027.58857487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) : 0.1174632E+00 (-0.4908064E-01)
number of electron 826.0000448 magnetization
augmentation part 49.8393265 magnetization
Broyden mixing:
rms(total) = 0.23962E+00 rms(broyden)= 0.23926E+00
rms(prec ) = 0.28168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8551
2.5143 1.5794 0.9105 0.8361 0.8361 0.4684 0.4684 0.3448 0.3448 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262135.40968467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.70865287
PAW double counting = 109332.20142979 -108875.43444713
entropy T*S EENTRO = 0.07573721
eigenvalues EBANDS = -11040.21449265
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.44834057 eV
energy without entropy = -1027.52407779 energy(sigma->0) = -1027.47358631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5392
total energy-change (2. order) : 0.6596040E-01 (-0.2047239E-01)
number of electron 826.0000445 magnetization
augmentation part 49.8334551 magnetization
Broyden mixing:
rms(total) = 0.16549E+00 rms(broyden)= 0.16512E+00
rms(prec ) = 0.19975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
2.5705 1.6136 1.0595 1.0595 0.9055 0.5296 0.5296 0.3970 0.3970 0.2802
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262146.85629918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.85329005
PAW double counting = 109439.13257008 -108981.68498642
entropy T*S EENTRO = 0.08660075
eigenvalues EBANDS = -11029.53801946
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.38238017 eV
energy without entropy = -1027.46898092 energy(sigma->0) = -1027.41124709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5224
total energy-change (2. order) : 0.6933058E-02 (-0.1556172E-01)
number of electron 826.0000446 magnetization
augmentation part 49.8900333 magnetization
Broyden mixing:
rms(total) = 0.17255E+00 rms(broyden)= 0.17104E+00
rms(prec ) = 0.20836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
2.6357 1.7361 1.0249 0.8751 0.8751 0.6723 0.5098 0.5098 0.3376 0.3376
0.2653 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262161.78596649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.03119651
PAW double counting = 109501.05209710 -109042.44737535
entropy T*S EENTRO = 0.04101805
eigenvalues EBANDS = -11015.89088094
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.37544711 eV
energy without entropy = -1027.41646516 energy(sigma->0) = -1027.38911980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) : 0.6322089E-02 (-0.3401091E-01)
number of electron 826.0000440 magnetization
augmentation part 49.8339826 magnetization
Broyden mixing:
rms(total) = 0.11335E+00 rms(broyden)= 0.11206E+00
rms(prec ) = 0.14821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8617
2.6517 1.9859 1.0564 1.0564 0.9608 0.9608 0.5212 0.5212 0.3789 0.3789
0.2869 0.2456 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262188.41359413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.22137460
PAW double counting = 109532.41489421 -109072.76269294
entropy T*S EENTRO = 0.05618356
eigenvalues EBANDS = -10990.50975434
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.36912503 eV
energy without entropy = -1027.42530859 energy(sigma->0) = -1027.38785288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) : 0.6234992E-02 (-0.5910109E-02)
number of electron 826.0000442 magnetization
augmentation part 49.8438138 magnetization
Broyden mixing:
rms(total) = 0.54028E-01 rms(broyden)= 0.53775E-01
rms(prec ) = 0.66016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
2.8498 2.1748 1.3038 0.9747 0.9747 0.9217 0.5187 0.5187 0.4827 0.3833
0.3833 0.2718 0.2511 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262209.04186022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.32508393
PAW double counting = 109509.46843666 -109049.34677623
entropy T*S EENTRO = 0.05756001
eigenvalues EBANDS = -10970.44979818
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.36289003 eV
energy without entropy = -1027.42045004 energy(sigma->0) = -1027.38207670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.4580147E-02 (-0.1780929E-02)
number of electron 826.0000442 magnetization
augmentation part 49.8444179 magnetization
Broyden mixing:
rms(total) = 0.43612E-01 rms(broyden)= 0.43528E-01
rms(prec ) = 0.58277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
2.8516 2.1451 1.2551 1.2551 0.8705 0.8705 0.7220 0.7220 0.5137 0.5137
0.3686 0.3686 0.2746 0.2471 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262229.68571517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.44966784
PAW double counting = 109528.42698325 -109067.86866186
entropy T*S EENTRO = 0.04950384
eigenvalues EBANDS = -10950.36371207
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.36747018 eV
energy without entropy = -1027.41697402 energy(sigma->0) = -1027.38397146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.4991128E-02 (-0.1324284E-02)
number of electron 826.0000443 magnetization
augmentation part 49.8391954 magnetization
Broyden mixing:
rms(total) = 0.43797E-01 rms(broyden)= 0.43626E-01
rms(prec ) = 0.53441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.9617 1.9848 1.9848 1.4377 0.9273 0.9273 0.9119 0.5199 0.5199 0.5110
0.5110 0.3663 0.3663 0.2730 0.2475 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262242.40862235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.45279197
PAW double counting = 109519.27703012 -109058.96605579
entropy T*S EENTRO = 0.05989202
eigenvalues EBANDS = -10937.41196128
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.37246131 eV
energy without entropy = -1027.43235333 energy(sigma->0) = -1027.39242532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) :-0.8217453E-02 (-0.1730699E-02)
number of electron 826.0000444 magnetization
augmentation part 49.8523464 magnetization
Broyden mixing:
rms(total) = 0.37910E-01 rms(broyden)= 0.37469E-01
rms(prec ) = 0.46220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
3.4895 2.3637 1.9662 1.1733 1.1733 0.8206 0.8206 0.8136 0.5199 0.5199
0.5516 0.4329 0.3683 0.3683 0.2731 0.2477 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195420.41194225
-Hartree energ DENC = -262257.63496858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.46644034
PAW double counting = 109518.69411016 -109058.70676536
entropy T*S EENTRO = 0.05280133
eigenvalues EBANDS = -10921.87676066
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1027.38067876 eV
energy without entropy = -1027.43348009 energy(sigma->0) = -1027.39827920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------