vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.05.22 22:57:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.177 0.114 0.371- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.594 0.423 0.162- 97 1.99 71 2.00 46 2.03 34 2.06 43 2.13 23 3.19 6 3.31 7 3.37
3 0.394 0.123 0.375- 53 2.08 35 2.10 70 2.17 47 2.17 41 2.18 42 2.22 80 2.27 28 3.35
6 3.40 22 3.40 5 3.43 20 3.45
4 0.373 0.413 0.152- 54 2.07 36 2.10 42 2.16 69 2.18 48 2.18 41 2.25 79 2.26 27 3.33
5 3.37 21 3.42 19 3.46 6 3.47
5 0.282 0.165 0.158- 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 3.41 3 3.43
6 0.486 0.371 0.373- 38 2.09 46 2.10 50 2.12 35 2.16 42 2.17 43 2.19 79 2.24 2 3.31
15 3.37 3 3.40 19 3.43 7 3.45 4 3.47
7 0.511 0.164 0.152- 43 2.06 39 2.10 51 2.10 78 2.18 34 2.21 47 2.27 42 2.36 18 3.15
14 3.37 2 3.37 6 3.45
8 0.256 0.372 0.374- 44 2.09 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.30 17 3.15
1 3.29 13 3.40 5 3.41
9 0.177 0.114 0.871- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.599 0.425 0.652- 87 1.96 50 2.03 62 2.05 98 2.13 59 2.18 31 3.23 14 3.43 15 3.44
11 0.394 0.123 0.875- 37 2.08 51 2.08 63 2.17 86 2.17 57 2.18 58 2.24 96 2.28 20 3.35
30 3.40 14 3.42 13 3.43 28 3.46
12 0.372 0.413 0.653- 38 2.06 52 2.10 64 2.17 58 2.17 85 2.17 57 2.24 95 2.29 19 3.33
13 3.37 29 3.41 27 3.45
13 0.282 0.165 0.658- 53 2.06 33 2.11 61 2.11 57 2.13 52 2.16 96 2.22 60 2.24 9 3.27
12 3.37 28 3.39 8 3.40 16 3.41 11 3.43
14 0.488 0.371 0.871- 34 2.08 54 2.11 62 2.12 58 2.17 51 2.17 59 2.23 95 2.24 7 3.37
15 3.41 11 3.42 10 3.43 27 3.45
15 0.511 0.165 0.653- 59 2.06 55 2.09 35 2.10 94 2.17 50 2.24 63 2.28 58 2.34 26 3.14
6 3.37 14 3.41 10 3.44
16 0.256 0.372 0.874- 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 5 3.40 13 3.41
17 0.177 0.613 0.372- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.15 21 3.27 24 3.29
18 0.587 0.918 0.159- 39 1.93 66 1.94 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29
19 0.393 0.621 0.377- 85 2.07 67 2.08 38 2.17 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 0.371 0.915 0.153- 86 2.07 68 2.10 80 2.16 74 2.17 37 2.17 47 2.26 73 2.26 11 3.35
21 3.37 5 3.39 22 3.43 3 3.45
21 0.282 0.665 0.158- 69 2.06 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.25 17 3.27
20 3.37 24 3.41 32 3.41 4 3.42 19 3.42
22 0.483 0.870 0.372- 70 2.07 82 2.11 78 2.12 74 2.13 67 2.16 75 2.22 47 2.23 18 3.27
19 3.36 3 3.40 23 3.43 20 3.43 31 3.44
23 0.509 0.660 0.156- 71 2.03 75 2.10 83 2.12 46 2.17 79 2.20 66 2.25 74 2.36 2 3.19
18 3.29 22 3.43 30 3.43
24 0.255 0.872 0.374- 76 2.09 84 2.10 72 2.12 45 2.15 80 2.25 65 2.26 73 2.30 1 3.14
17 3.29 21 3.41 29 3.41
25 0.177 0.613 0.872- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.587 0.919 0.658- 55 1.93 82 1.94 94 1.98 91 2.09 15 3.14 30 3.27 31 3.30
27 0.393 0.621 0.877- 69 2.07 83 2.07 54 2.17 95 2.18 89 2.20 90 2.23 64 2.25 4 3.33
30 3.36 29 3.43 14 3.45 12 3.45
28 0.372 0.915 0.653- 70 2.07 84 2.10 96 2.17 90 2.17 53 2.18 89 2.26 63 2.26 3 3.35
29 3.37 13 3.39 30 3.42 11 3.46
29 0.282 0.665 0.658- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.37 32 3.40 24 3.41 12 3.41 27 3.43
30 0.483 0.870 0.871- 86 2.07 66 2.11 94 2.12 90 2.13 83 2.15 91 2.23 63 2.23 26 3.27
27 3.36 11 3.40 28 3.42 23 3.43 31 3.45
31 0.510 0.658 0.656- 87 2.06 91 2.10 67 2.12 62 2.18 95 2.19 82 2.25 90 2.39 10 3.23
26 3.30 22 3.44 30 3.45
32 0.255 0.872 0.874- 92 2.09 68 2.10 88 2.12 61 2.15 96 2.25 81 2.26 89 2.30 9 3.14
25 3.29 29 3.40 21 3.41
33 0.229 0.181 0.490- 1 1.93 13 2.11 8 2.26
34 0.541 0.346 0.035- 2 2.06 14 2.08 7 2.21
35 0.463 0.185 0.479- 3 2.10 15 2.10 6 2.16
36 0.303 0.352 0.050- 16 2.10 4 2.10 5 2.16
37 0.347 0.103 0.050- 5 2.06 11 2.08 20 2.17
38 0.419 0.435 0.481- 12 2.06 6 2.09 19 2.17
39 0.582 0.091 0.064- 18 1.93 7 2.10
40 0.181 0.436 0.460- 17 1.95 8 2.12
41 0.328 0.259 0.293- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.436 0.277 0.237- 4 2.16 6 2.17 3 2.22 7 2.36
43 0.551 0.267 0.280- 7 2.06 2 2.13 6 2.19
44 0.212 0.268 0.247- 1 2.07 8 2.09 5 2.24
45 0.220 0.031 0.241- 1 1.98 5 2.11 24 2.15
46 0.547 0.506 0.294- 2 2.03 6 2.10 23 2.17
47 0.440 0.028 0.236- 3 2.17 22 2.23 20 2.26 7 2.27
48 0.325 0.507 0.293- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.229 0.181 0.989- 9 1.93 5 2.11 16 2.26
50 0.542 0.349 0.537- 10 2.03 6 2.12 15 2.24
51 0.463 0.185 0.977- 11 2.08 7 2.10 14 2.17
52 0.303 0.352 0.550- 12 2.10 8 2.10 13 2.16
53 0.347 0.102 0.549- 13 2.06 3 2.08 28 2.18
54 0.420 0.435 0.980- 4 2.07 14 2.11 27 2.17
55 0.581 0.091 0.563- 26 1.93 15 2.09
56 0.181 0.436 0.960- 25 1.95 16 2.12
57 0.329 0.259 0.793- 13 2.13 11 2.18 12 2.24 16 2.31
58 0.437 0.278 0.736- 14 2.17 12 2.17 11 2.24 15 2.34
59 0.555 0.269 0.775- 15 2.06 10 2.18 14 2.23
60 0.212 0.268 0.747- 9 2.07 16 2.09 13 2.24
61 0.220 0.031 0.741- 9 1.98 13 2.11 32 2.15
62 0.551 0.502 0.788- 10 2.05 14 2.12 31 2.18
63 0.440 0.028 0.736- 11 2.17 30 2.23 28 2.26 15 2.28
64 0.325 0.507 0.793- 12 2.17 29 2.23 16 2.25 27 2.25
65 0.229 0.681 0.490- 17 1.93 29 2.11 24 2.26
66 0.534 0.852 0.042- 18 1.94 30 2.11 23 2.25
67 0.461 0.684 0.480- 19 2.08 31 2.12 22 2.16
68 0.302 0.852 0.050- 20 2.10 32 2.10 21 2.16
69 0.347 0.601 0.050- 21 2.06 27 2.07 4 2.18
70 0.418 0.936 0.479- 22 2.07 28 2.07 3 2.17
71 0.579 0.601 0.066- 2 2.00 23 2.03
72 0.180 0.937 0.460- 1 1.95 24 2.12
73 0.328 0.759 0.294- 21 2.12 19 2.20 20 2.26 24 2.30
74 0.435 0.777 0.238- 22 2.13 20 2.17 19 2.22 23 2.36
75 0.551 0.765 0.285- 18 2.08 23 2.10 22 2.22
76 0.212 0.768 0.248- 17 2.07 24 2.09 21 2.25
77 0.220 0.531 0.242- 17 1.98 21 2.11 8 2.15
78 0.545 0.003 0.289- 18 1.98 22 2.12 7 2.18
79 0.441 0.527 0.237- 19 2.18 23 2.20 6 2.24 4 2.26
80 0.325 0.008 0.293- 20 2.16 5 2.22 24 2.25 3 2.27
81 0.229 0.681 0.990- 25 1.93 21 2.11 32 2.26
82 0.534 0.851 0.542- 26 1.94 22 2.11 31 2.25
83 0.461 0.685 0.979- 27 2.07 23 2.12 30 2.15
84 0.302 0.852 0.550- 28 2.10 24 2.10 29 2.16
85 0.347 0.601 0.550- 29 2.06 19 2.07 12 2.17
86 0.418 0.936 0.979- 30 2.07 20 2.07 11 2.17
87 0.581 0.599 0.562- 10 1.96 31 2.06
88 0.180 0.937 0.959- 9 1.95 32 2.12
89 0.328 0.759 0.794- 29 2.12 27 2.20 28 2.26 32 2.30
90 0.435 0.777 0.737- 30 2.13 28 2.17 27 2.23 31 2.39
91 0.551 0.765 0.784- 26 2.09 31 2.10 30 2.23
92 0.212 0.768 0.747- 25 2.07 32 2.09 29 2.25
93 0.220 0.531 0.742- 25 1.98 29 2.11 16 2.15
94 0.545 0.004 0.789- 26 1.98 30 2.12 15 2.17
95 0.442 0.527 0.738- 27 2.18 31 2.19 14 2.24 12 2.29
96 0.325 0.008 0.793- 28 2.17 13 2.22 32 2.25 11 2.28
97 0.677 0.395 0.189- 122 0.97 2 1.99
98 0.689 0.411 0.640- 99 1.65 10 2.13
99 0.758 0.430 0.659- 98 1.65 101 1.89 103 1.91 102 1.93
100 0.804 0.347 0.220- 121 1.01 104 1.45 105 1.45
101 0.782 0.354 0.829- 108 1.10 106 1.10 107 1.10 99 1.89
102 0.817 0.355 0.562- 110 1.10 109 1.10 111 1.11 99 1.93
103 0.776 0.608 0.622- 112 1.10 114 1.11 113 1.11 99 1.91
104 0.840 0.459 0.199- 116 1.10 117 1.11 115 1.11 100 1.45
105 0.831 0.227 0.274- 119 1.10 118 1.10 120 1.11 100 1.45
106 0.769 0.253 0.842- 101 1.10
107 0.829 0.353 0.835- 101 1.10
108 0.766 0.395 0.913- 101 1.10
109 0.819 0.250 0.582- 102 1.10
110 0.819 0.385 0.455- 102 1.10
111 0.856 0.389 0.604- 102 1.11
112 0.764 0.656 0.706- 103 1.10
113 0.822 0.625 0.602- 103 1.11
114 0.752 0.655 0.534- 103 1.11
115 0.881 0.446 0.151- 104 1.11
116 0.818 0.537 0.135- 104 1.10
117 0.849 0.494 0.293- 104 1.11
118 0.838 0.220 0.381- 105 1.10
119 0.804 0.146 0.259- 105 1.10
120 0.874 0.212 0.230- 105 1.11
121 0.780 0.339 0.138- 100 1.01
122 0.707 0.383 0.255- 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)
0.177366910 0.113849170 0.371335320
0.593514670 0.423155720 0.162475230
0.393808880 0.123073510 0.375245490
0.372564330 0.413363760 0.152264560
0.281886530 0.165308430 0.157948820
0.485911270 0.370953850 0.373138720
0.510951160 0.163870290 0.151830020
0.255701110 0.371671970 0.373966040
0.177373020 0.113800880 0.871125560
0.598874980 0.425175470 0.652105690
0.394007690 0.123344700 0.875467600
0.372418060 0.413390860 0.653043300
0.281981470 0.165238560 0.657909460
0.487698600 0.371251240 0.871147510
0.511258670 0.164636910 0.652778790
0.255601980 0.371676350 0.873987160
0.177292160 0.613224500 0.371958030
0.587246720 0.917981370 0.159131510
0.393251670 0.621032940 0.376595760
0.371393600 0.914694300 0.152979540
0.281854140 0.665034630 0.158495540
0.482742550 0.869969190 0.371819690
0.509112620 0.660469880 0.156472580
0.255217540 0.871651000 0.374017820
0.177329040 0.613367070 0.871810340
0.587152060 0.918942490 0.658385460
0.393483690 0.620952250 0.876608680
0.371502920 0.914618620 0.653078170
0.281925310 0.665204020 0.658426670
0.482673520 0.870002160 0.871250410
0.510369810 0.657911570 0.655830640
0.255283770 0.871695570 0.873910610
0.229343530 0.180669950 0.489621200
0.540944100 0.345681720 0.035455440
0.462644890 0.185181230 0.478789790
0.302748420 0.352356080 0.049998740
0.346993280 0.102562030 0.049500400
0.419251660 0.434856540 0.480734360
0.581779530 0.090654070 0.063977070
0.180762000 0.435786040 0.459746630
0.328234310 0.259302280 0.293133900
0.436489700 0.277161140 0.236669520
0.550968200 0.267203680 0.279520480
0.212166700 0.268430740 0.247096750
0.220139370 0.031048220 0.241278850
0.547475050 0.505817010 0.293579340
0.440200110 0.027952650 0.235998800
0.325069310 0.507377410 0.292686300
0.229344530 0.180589810 0.989484870
0.542183420 0.349079290 0.536623870
0.463010200 0.184729910 0.976682790
0.302898200 0.352321330 0.550311170
0.346874570 0.102379900 0.549280060
0.419775390 0.434621510 0.979560580
0.581236310 0.091271320 0.563353010
0.180733940 0.435781300 0.959553010
0.328554100 0.259368760 0.793036840
0.437496930 0.277820300 0.736244280
0.554747950 0.268560360 0.775122130
0.212234930 0.268406580 0.747022070
0.220173370 0.031027740 0.741161060
0.551197150 0.502376710 0.787644840
0.440214460 0.028199550 0.736157490
0.325276780 0.507473430 0.792678250
0.229042800 0.680543120 0.490243210
0.533964550 0.852146840 0.042298780
0.460977920 0.684072190 0.480154890
0.302183420 0.852306740 0.050465090
0.346888330 0.600970740 0.050071360
0.417977470 0.936258370 0.479461930
0.579185040 0.600752990 0.066389220
0.180431040 0.936511700 0.459556740
0.327518630 0.759077580 0.294054350
0.435009480 0.776727600 0.237582530
0.551155700 0.765392310 0.284689900
0.211710900 0.767935580 0.247503550
0.220373740 0.530844120 0.241816810
0.545420870 0.003491410 0.288686120
0.440977740 0.527011390 0.237486800
0.324619900 0.008202500 0.292562250
0.229038330 0.680507240 0.990228350
0.534449160 0.850608800 0.542105740
0.460930350 0.684545980 0.979458580
0.302243440 0.852266300 0.550396050
0.346879880 0.600747100 0.550439220
0.417882120 0.935988340 0.979401050
0.580936170 0.598606770 0.562412460
0.180429070 0.936501260 0.959390540
0.327575520 0.759160630 0.794030360
0.435198710 0.776590960 0.736982730
0.551323380 0.764565310 0.783807620
0.211730190 0.767987970 0.747473390
0.220480210 0.530926010 0.741801220
0.545380470 0.003798690 0.788698050
0.442392570 0.527480420 0.738106660
0.324618230 0.008235700 0.792550280
0.676944790 0.395162270 0.188657040
0.689023370 0.410724050 0.640455210
0.758191270 0.430019850 0.658680670
0.803688080 0.346609900 0.219500170
0.782378400 0.353546430 0.829124810
0.816567270 0.355207600 0.562183550
0.776072450 0.607948350 0.622096860
0.839703760 0.459288370 0.198993310
0.831404430 0.227164310 0.273581180
0.768625230 0.252515330 0.842025570
0.829369980 0.352595460 0.834994360
0.765672140 0.395099400 0.912815610
0.818832360 0.249739150 0.582306600
0.819030570 0.385157280 0.454730230
0.856420580 0.389211270 0.604330140
0.764020430 0.656390960 0.705861840
0.822079920 0.624604430 0.602122520
0.752448640 0.654772840 0.533910130
0.881480670 0.445676350 0.151402600
0.817901540 0.537487640 0.135253420
0.848703870 0.493744880 0.293438910
0.837585090 0.219546640 0.381304870
0.804473090 0.146058050 0.258672990
0.873806980 0.212006440 0.229839010
0.780317080 0.339442090 0.137881600
0.706681520 0.382648020 0.254596470
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)
0.17736691 0.11384917 0.37133532
0.59351467 0.42315572 0.16247523
0.39380888 0.12307351 0.37524549
0.37256433 0.41336376 0.15226456
0.28188653 0.16530843 0.15794882
0.48591127 0.37095385 0.37313872
0.51095116 0.16387029 0.15183002
0.25570111 0.37167197 0.37396604
0.17737302 0.11380088 0.87112556
0.59887498 0.42517547 0.65210569
0.39400769 0.12334470 0.87546760
0.37241806 0.41339086 0.65304330
0.28198147 0.16523856 0.65790946
0.48769860 0.37125124 0.87114751
0.51125867 0.16463691 0.65277879
0.25560198 0.37167635 0.87398716
0.17729216 0.61322450 0.37195803
0.58724672 0.91798137 0.15913151
0.39325167 0.62103294 0.37659576
0.37139360 0.91469430 0.15297954
0.28185414 0.66503463 0.15849554
0.48274255 0.86996919 0.37181969
0.50911262 0.66046988 0.15647258
0.25521754 0.87165100 0.37401782
0.17732904 0.61336707 0.87181034
0.58715206 0.91894249 0.65838546
0.39348369 0.62095225 0.87660868
0.37150292 0.91461862 0.65307817
0.28192531 0.66520402 0.65842667
0.48267352 0.87000216 0.87125041
0.51036981 0.65791157 0.65583064
0.25528377 0.87169557 0.87391061
0.22934353 0.18066995 0.48962120
0.54094410 0.34568172 0.03545544
0.46264489 0.18518123 0.47878979
0.30274842 0.35235608 0.04999874
0.34699328 0.10256203 0.04950040
0.41925166 0.43485654 0.48073436
0.58177953 0.09065407 0.06397707
0.18076200 0.43578604 0.45974663
0.32823431 0.25930228 0.29313390
0.43648970 0.27716114 0.23666952
0.55096820 0.26720368 0.27952048
0.21216670 0.26843074 0.24709675
0.22013937 0.03104822 0.24127885
0.54747505 0.50581701 0.29357934
0.44020011 0.02795265 0.23599880
0.32506931 0.50737741 0.29268630
0.22934453 0.18058981 0.98948487
0.54218342 0.34907929 0.53662387
0.46301020 0.18472991 0.97668279
0.30289820 0.35232133 0.55031117
0.34687457 0.10237990 0.54928006
0.41977539 0.43462151 0.97956058
0.58123631 0.09127132 0.56335301
0.18073394 0.43578130 0.95955301
0.32855410 0.25936876 0.79303684
0.43749693 0.27782030 0.73624428
0.55474795 0.26856036 0.77512213
0.21223493 0.26840658 0.74702207
0.22017337 0.03102774 0.74116106
0.55119715 0.50237671 0.78764484
0.44021446 0.02819955 0.73615749
0.32527678 0.50747343 0.79267825
0.22904280 0.68054312 0.49024321
0.53396455 0.85214684 0.04229878
0.46097792 0.68407219 0.48015489
0.30218342 0.85230674 0.05046509
0.34688833 0.60097074 0.05007136
0.41797747 0.93625837 0.47946193
0.57918504 0.60075299 0.06638922
0.18043104 0.93651170 0.45955674
0.32751863 0.75907758 0.29405435
0.43500948 0.77672760 0.23758253
0.55115570 0.76539231 0.28468990
0.21171090 0.76793558 0.24750355
0.22037374 0.53084412 0.24181681
0.54542087 0.00349141 0.28868612
0.44097774 0.52701139 0.23748680
0.32461990 0.00820250 0.29256225
0.22903833 0.68050724 0.99022835
0.53444916 0.85060880 0.54210574
0.46093035 0.68454598 0.97945858
0.30224344 0.85226630 0.55039605
0.34687988 0.60074710 0.55043922
0.41788212 0.93598834 0.97940105
0.58093617 0.59860677 0.56241246
0.18042907 0.93650126 0.95939054
0.32757552 0.75916063 0.79403036
0.43519871 0.77659096 0.73698273
0.55132338 0.76456531 0.78380762
0.21173019 0.76798797 0.74747339
0.22048021 0.53092601 0.74180122
0.54538047 0.00379869 0.78869805
0.44239257 0.52748042 0.73810666
0.32461823 0.00823570 0.79255028
0.67694479 0.39516227 0.18865704
0.68902337 0.41072405 0.64045521
0.75819127 0.43001985 0.65868067
0.80368808 0.34660990 0.21950017
0.78237840 0.35354643 0.82912481
0.81656727 0.35520760 0.56218355
0.77607245 0.60794835 0.62209686
0.83970376 0.45928837 0.19899331
0.83140443 0.22716431 0.27358118
0.76862523 0.25251533 0.84202557
0.82936998 0.35259546 0.83499436
0.76567214 0.39509940 0.91281561
0.81883236 0.24973915 0.58230660
0.81903057 0.38515728 0.45473023
0.85642058 0.38921127 0.60433014
0.76402043 0.65639096 0.70586184
0.82207992 0.62460443 0.60212252
0.75244864 0.65477284 0.53391013
0.88148067 0.44567635 0.15140260
0.81790154 0.53748764 0.13525342
0.84870387 0.49374488 0.29343891
0.83758509 0.21954664 0.38130487
0.80447309 0.14605805 0.25867299
0.87380698 0.21200644 0.22983901
0.78031708 0.33944209 0.13788160
0.70668152 0.38264802 0.25459647
position of ions in cartesian coordinates (Angst):
4.16103126 1.81448800 3.75711650
13.92386603 4.74315618 1.64390063
9.23876420 1.91848905 3.79667903
8.74036663 4.62279776 1.54059057
6.61306363 2.00818908 1.59810308
11.39948811 4.53712524 3.77536304
11.98692443 1.98292183 1.53619396
5.99875315 4.54608104 3.78373375
4.16117460 2.63523813 8.81392112
14.04961901 5.56908754 6.59791008
9.24342829 2.74332831 8.85785324
8.73693514 5.44596969 6.60739668
6.61529093 2.82899093 6.65663178
11.44141891 5.35860471 8.81414321
11.99413862 2.81419586 6.60472041
5.99642756 5.36776770 8.84287437
4.15927762 7.09794344 3.76341699
13.77681980 9.97196706 1.61006936
9.22569204 7.18816251 3.81034087
8.71290128 9.92708718 1.54782463
6.61230376 7.29523117 1.60363471
11.32514988 9.81358199 3.76201729
11.94379225 7.24362073 1.58316670
5.98740859 9.83498430 3.78425765
4.16014282 7.92081449 8.82084962
13.77459907 10.80251357 6.66144787
9.23113524 8.00893582 8.86939853
8.71546593 10.74805433 6.60774949
6.61397341 8.11851545 6.66186483
11.32353043 10.63460092 8.81518433
11.97328595 8.03710951 6.63559858
5.98896235 10.65688522 8.84209985
5.38040380 2.71569225 4.95391575
12.69055940 3.71490967 0.35873296
10.85365837 2.74561463 4.84432513
7.10248399 3.80940929 0.50587995
8.14046929 1.16624897 0.50083781
9.83565233 5.38989538 4.86400000
13.64855941 1.06407385 0.64731065
4.24068014 5.36524043 4.65164922
7.70038348 3.22460118 2.96588596
10.24005709 3.32073073 2.39458762
12.92572499 3.28581310 2.82814737
4.97743503 3.24551400 2.50008881
5.16447402 0.72490268 2.44122415
12.84377562 5.83298567 2.97039286
10.32710338 0.68348125 2.38780137
7.62613251 5.84802425 2.96135721
5.38042726 3.53622613 10.01146332
12.71963388 4.57437504 5.42948190
10.86222855 3.55898391 9.88193375
7.10599783 4.63116072 5.56796800
8.13768435 1.98556595 5.55753538
9.84793904 6.20708607 9.91105081
13.63581546 1.89118333 5.69992343
4.24002185 6.18647775 9.70861714
7.70788576 4.04675055 8.02383086
10.26368673 4.14861024 7.44921204
13.01439800 4.11454238 7.84257244
4.97903570 4.06674135 7.55826014
5.16527166 1.54609811 7.49895930
12.93109616 6.60844789 7.96927539
10.32744004 1.50795937 7.44833391
7.63099976 6.67063236 8.02020270
5.37334867 8.00441272 4.96020916
12.52681902 9.08358328 0.42797287
10.81455122 8.02516627 4.85813701
7.08922908 9.09869368 0.51059841
8.13800716 6.43939439 0.50661470
9.80575981 10.69167318 4.85112574
13.58769262 6.46390470 0.67171643
4.23291581 10.66164449 4.64972794
7.68359361 8.51277678 2.97519894
10.20533110 8.60668498 2.40382532
12.93012375 8.56418673 2.88045081
4.96674195 8.52998462 2.50420475
5.16997235 6.01266767 2.44666715
12.79558452 0.51130469 2.92088398
10.34534660 5.96500963 2.40285674
7.61558935 0.56750828 2.96010209
5.37324380 8.82561439 10.01898574
12.53818798 9.88860219 5.48494666
10.81343523 8.85063950 9.91001878
7.09063715 9.91975808 5.56882680
8.13780892 7.25923880 5.56926359
9.80352289 11.51032236 9.90943670
13.62877417 7.25627278 5.69040708
4.23286959 11.48286658 9.70697329
7.68492825 9.33522150 8.03388315
10.20977044 9.42585962 7.45668357
12.93405752 9.37559451 7.93045096
4.96719449 9.35209487 7.56282653
5.17247014 6.83511392 7.50543634
12.79463673 1.33618036 7.97993162
10.37853854 6.79259525 7.46805533
7.61555017 1.38944543 8.01890792
15.88113831 4.49006148 1.90880436
16.16450204 5.39707507 6.48003223
17.78718236 5.63113586 6.66443477
18.85453843 4.02715240 2.22087064
18.35461291 5.10226964 8.38896367
19.15668449 4.68120074 5.68809101
18.20667520 7.45316284 6.29428512
19.69946700 5.18537717 2.01338523
19.50476456 2.85251392 2.76805440
18.03196327 4.05475325 8.51949167
19.45703632 5.10185511 8.44835092
17.96268372 5.67934194 9.23573495
19.20982354 3.59861346 5.89169309
19.21447355 4.82144235 4.60089402
20.09164394 5.11015004 6.11452405
17.92393457 8.10323620 7.14180695
19.28601136 7.59653013 6.09218767
17.65246014 7.80356662 5.40202468
20.67955415 4.96318654 1.53186938
19.18798649 5.90783720 1.36847434
19.91060976 5.70505496 2.96897201
19.64976296 2.94894637 3.85798695
18.87295478 1.97006810 2.61721551
20.49952923 2.62029513 2.32547752
18.30625430 3.81721418 1.39506588
16.57876259 4.46603715 2.57596988
--------------------------------------------------------------------------------------------------------
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 1876272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23799. 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 2348
Maximum index for augmentation-charges 5237 (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) : 0.7909959E+04 (-0.3804872E+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 = 196808.85061774
-Hartree energ DENC = -261354.38642082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.49726557
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01776724
eigenvalues EBANDS = -4250.89736794
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7909.95878464 eV
energy without entropy = 7909.94101740 energy(sigma->0) = 7909.95286223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) :-0.8218645E+04 (-0.7998616E+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 = 196808.85061774
-Hartree energ DENC = -261354.38642082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.49726557
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.02533631
eigenvalues EBANDS = -12469.55007942
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.68635777 eV
energy without entropy = -308.71169408 energy(sigma->0) = -308.69480321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) :-0.8549615E+03 (-0.8486367E+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 = 196808.85061774
-Hartree energ DENC = -261354.38642082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.49726557
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.03255542
eigenvalues EBANDS = -13324.51878949
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163.64784873 eV
energy without entropy = -1163.68040415 energy(sigma->0) = -1163.65870054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7432
total energy-change (2. order) :-0.7594831E+02 (-0.7584026E+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 = 196808.85061774
-Hartree energ DENC = -261354.38642082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.49726557
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.03066026
eigenvalues EBANDS = -13400.46520272
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.59615712 eV
energy without entropy = -1239.62681738 energy(sigma->0) = -1239.60637720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.1134076E+02 (-0.1133969E+02)
number of electron 826.0000666 magnetization
augmentation part 65.7191241 magnetization
Broyden mixing:
rms(total) = 0.15334E+02 rms(broyden)= 0.15332E+02
rms(prec ) = 0.15713E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -261354.38642082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3539.49726557
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.03052613
eigenvalues EBANDS = -13411.80582388
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.93691240 eV
energy without entropy = -1250.96743854 energy(sigma->0) = -1250.94708778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2129499E+03 (-0.1268523E+03)
number of electron 826.0000523 magnetization
augmentation part 56.2796973 magnetization
Broyden mixing:
rms(total) = 0.64763E+01 rms(broyden)= 0.64725E+01
rms(prec ) = 0.65397E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -262761.28961100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3610.77458162
PAW double counting = 76027.66602263 -75642.21242474
entropy T*S EENTRO = -0.00085970
eigenvalues EBANDS = -11746.98783335
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1037.98698503 eV
energy without entropy = -1037.98612533 energy(sigma->0) = -1037.98669846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) : 0.6395254E+01 (-0.1218853E+02)
number of electron 826.0000506 magnetization
augmentation part 52.7720778 magnetization
Broyden mixing:
rms(total) = 0.34293E+01 rms(broyden)= 0.34289E+01
rms(prec ) = 0.34898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5147
0.8865 2.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -262801.24962342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3596.88294958
PAW double counting = 89645.53246701 -89259.78819322
entropy T*S EENTRO = 0.02011706
eigenvalues EBANDS = -11687.05258731
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.59173080 eV
energy without entropy = -1031.61184787 energy(sigma->0) = -1031.59843649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6008
total energy-change (2. order) :-0.2617514E+00 (-0.6458794E+01)
number of electron 826.0000551 magnetization
augmentation part 51.1544556 magnetization
Broyden mixing:
rms(total) = 0.11279E+01 rms(broyden)= 0.11259E+01
rms(prec ) = 0.12418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.2515 0.8922 0.6975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263142.85223566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3599.97127498
PAW double counting = 105560.15903934 -105152.96700725
entropy T*S EENTRO = 0.01794875
eigenvalues EBANDS = -11370.24564189
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.85348224 eV
energy without entropy = -1031.87143098 energy(sigma->0) = -1031.85946515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.1619115E+01 (-0.2257286E+01)
number of electron 826.0000525 magnetization
augmentation part 50.2292278 magnetization
Broyden mixing:
rms(total) = 0.86424E+00 rms(broyden)= 0.86088E+00
rms(prec ) = 0.95913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.2238 0.9102 0.6763 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263220.04778595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.40654155
PAW double counting = 107671.95880848 -107252.51592482
entropy T*S EENTRO = -0.00153508
eigenvalues EBANDS = -11305.09761136
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.23436767 eV
energy without entropy = -1030.23283260 energy(sigma->0) = -1030.23385598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.9603764E+00 (-0.9156388E+00)
number of electron 826.0000534 magnetization
augmentation part 49.9460302 magnetization
Broyden mixing:
rms(total) = 0.55376E+00 rms(broyden)= 0.55071E+00
rms(prec ) = 0.62171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.1637 1.1880 0.8531 0.6283 0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263255.98597479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.13184134
PAW double counting = 107779.36687915 -107352.37251542
entropy T*S EENTRO = 0.00589521
eigenvalues EBANDS = -11276.48325624
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.27399125 eV
energy without entropy = -1029.27988647 energy(sigma->0) = -1029.27595632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5432
total energy-change (2. order) : 0.2581491E+00 (-0.6082829E+00)
number of electron 826.0000534 magnetization
augmentation part 49.9294805 magnetization
Broyden mixing:
rms(total) = 0.63532E+00 rms(broyden)= 0.63317E+00
rms(prec ) = 0.71118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0036
2.1357 1.5948 0.8580 0.7315 0.3508 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263314.90377322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.29129706
PAW double counting = 107996.08750269 -107557.79614343
entropy T*S EENTRO = 0.10943126
eigenvalues EBANDS = -11229.86729601
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.01584215 eV
energy without entropy = -1029.12527340 energy(sigma->0) = -1029.05231923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.1460800E+00 (-0.6533112E+00)
number of electron 826.0000503 magnetization
augmentation part 49.8877791 magnetization
Broyden mixing:
rms(total) = 0.51096E+00 rms(broyden)= 0.50864E+00
rms(prec ) = 0.62028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
2.2690 1.7497 0.9027 0.6358 0.6358 0.3260 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263360.27542272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.31645524
PAW double counting = 108343.79216185 -107896.95932085
entropy T*S EENTRO = 0.05209458
eigenvalues EBANDS = -11193.85886977
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.86976217 eV
energy without entropy = -1028.92185675 energy(sigma->0) = -1028.88712703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5864
total energy-change (2. order) : 0.1358498E+00 (-0.4334057E+00)
number of electron 826.0000527 magnetization
augmentation part 49.9133261 magnetization
Broyden mixing:
rms(total) = 0.22987E+00 rms(broyden)= 0.22767E+00
rms(prec ) = 0.28434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9319
2.4009 1.6809 0.9078 0.6895 0.6895 0.4455 0.3206 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263399.47096605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.00784362
PAW double counting = 108787.66050815 -108335.82697075
entropy T*S EENTRO = 0.02879054
eigenvalues EBANDS = -11160.19625736
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.73391235 eV
energy without entropy = -1028.76270289 energy(sigma->0) = -1028.74350920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.6449063E-01 (-0.6953878E-01)
number of electron 826.0000529 magnetization
augmentation part 49.9280967 magnetization
Broyden mixing:
rms(total) = 0.19283E+00 rms(broyden)= 0.19220E+00
rms(prec ) = 0.24297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
2.4935 1.6559 0.9573 0.7280 0.7280 0.4422 0.4422 0.3160 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263424.05294338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.39624477
PAW double counting = 109035.73700876 -108581.74482902
entropy T*S EENTRO = 0.02425515
eigenvalues EBANDS = -11138.09229750
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.66942172 eV
energy without entropy = -1028.69367688 energy(sigma->0) = -1028.67750677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.7433065E-01 (-0.2243718E-01)
number of electron 826.0000530 magnetization
augmentation part 49.8865344 magnetization
Broyden mixing:
rms(total) = 0.17236E+00 rms(broyden)= 0.17202E+00
rms(prec ) = 0.22216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.5641 1.7093 0.9285 0.9018 0.9018 0.5728 0.5728 0.3185 0.3185 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263461.18661077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.77158445
PAW double counting = 109198.00799479 -108741.77125077
entropy T*S EENTRO = 0.07488026
eigenvalues EBANDS = -11103.55482853
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.59509107 eV
energy without entropy = -1028.66997133 energy(sigma->0) = -1028.62005116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 5560
total energy-change (2. order) : 0.6324601E-01 (-0.2339861E-01)
number of electron 826.0000521 magnetization
augmentation part 49.9173999 magnetization
Broyden mixing:
rms(total) = 0.12666E+00 rms(broyden)= 0.12582E+00
rms(prec ) = 0.15122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
2.6276 1.8688 1.0429 0.8070 0.8070 0.5739 0.5739 0.5153 0.3226 0.3226
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263485.68809839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.03083258
PAW double counting = 109264.71205492 -108806.58948019
entropy T*S EENTRO = 0.05448512
eigenvalues EBANDS = -11081.11477860
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.53184506 eV
energy without entropy = -1028.58633018 energy(sigma->0) = -1028.55000676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5088
total energy-change (2. order) :-0.2948147E-01 (-0.3981803E-01)
number of electron 826.0000518 magnetization
augmentation part 49.8623918 magnetization
Broyden mixing:
rms(total) = 0.17839E+00 rms(broyden)= 0.17787E+00
rms(prec ) = 0.22473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.6910 1.9190 1.2504 1.2504 0.7534 0.7534 0.4900 0.4900 0.3248 0.3248
0.2594 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263512.34810949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.20452221
PAW double counting = 109285.30060285 -108826.11176773
entropy T*S EENTRO = 0.06635093
eigenvalues EBANDS = -11055.73606478
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.56132652 eV
energy without entropy = -1028.62767745 energy(sigma->0) = -1028.58344350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.2946195E-01 (-0.6410400E-02)
number of electron 826.0000522 magnetization
augmentation part 49.8824514 magnetization
Broyden mixing:
rms(total) = 0.97141E-01 rms(broyden)= 0.97029E-01
rms(prec ) = 0.11664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
2.7925 2.0588 1.5368 1.0582 0.8077 0.8077 0.5075 0.5075 0.5668 0.3253
0.3253 0.2894 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263533.54661612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.27556303
PAW double counting = 109306.30916206 -108846.64728752
entropy T*S EENTRO = 0.06919425
eigenvalues EBANDS = -11035.05501978
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.53186457 eV
energy without entropy = -1028.60105883 energy(sigma->0) = -1028.55492932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.1489648E-02 (-0.2668160E-02)
number of electron 826.0000522 magnetization
augmentation part 49.8877388 magnetization
Broyden mixing:
rms(total) = 0.62060E-01 rms(broyden)= 0.61970E-01
rms(prec ) = 0.80678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.8134 2.1658 1.4605 1.2238 0.8280 0.8280 0.5357 0.5357 0.5980 0.5980
0.3247 0.3247 0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263553.62539868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.37277120
PAW double counting = 109322.92868877 -108863.10539129
entropy T*S EENTRO = 0.06270849
eigenvalues EBANDS = -11015.22987221
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.53335422 eV
energy without entropy = -1028.59606271 energy(sigma->0) = -1028.55425705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5776
total energy-change (2. order) :-0.1860601E-02 (-0.1575375E-02)
number of electron 826.0000525 magnetization
augmentation part 49.8857046 magnetization
Broyden mixing:
rms(total) = 0.23446E-01 rms(broyden)= 0.22989E-01
rms(prec ) = 0.33838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
3.1010 2.2351 1.5837 1.5837 0.9360 0.8129 0.8129 0.5220 0.5220 0.5224
0.5224 0.3249 0.3249 0.2649 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263567.10432703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.38998747
PAW double counting = 109307.91427888 -108848.31879516
entropy T*S EENTRO = 0.06954419
eigenvalues EBANDS = -11001.54904266
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.53521482 eV
energy without entropy = -1028.60475901 energy(sigma->0) = -1028.55839622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.8194685E-02 (-0.1210659E-02)
number of electron 826.0000525 magnetization
augmentation part 49.8834605 magnetization
Broyden mixing:
rms(total) = 0.24735E-01 rms(broyden)= 0.24683E-01
rms(prec ) = 0.30199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0043
3.5963 2.4007 1.8427 1.5777 1.0843 0.7315 0.7315 0.7055 0.7055 0.5267
0.5267 0.4590 0.3248 0.3248 0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263587.10987630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.44917693
PAW double counting = 109311.66653651 -108852.11031231
entropy T*S EENTRO = 0.06815152
eigenvalues EBANDS = -10981.57022536
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.54340951 eV
energy without entropy = -1028.61156102 energy(sigma->0) = -1028.56612668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5176
total energy-change (2. order) :-0.7314139E-02 (-0.3785425E-03)
number of electron 826.0000525 magnetization
augmentation part 49.8784597 magnetization
Broyden mixing:
rms(total) = 0.25388E-01 rms(broyden)= 0.25353E-01
rms(prec ) = 0.29671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0331
4.0564 2.5427 1.9791 1.2575 1.1201 0.9969 0.9969 0.7299 0.7299 0.5211
0.5211 0.4656 0.4656 0.3247 0.3247 0.2650 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 196808.85061774
-Hartree energ DENC = -263602.19068021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.46108439
PAW double counting = 109299.88771591 -108840.56748228
entropy T*S EENTRO = 0.07138853
eigenvalues EBANDS = -10966.27588948
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.55072365 eV
energy without entropy = -1028.62211218 energy(sigma->0) = -1028.57451983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------