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 2024.05.21 07:50:50
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 183
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
NPAR = 3
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 0.180 0.114 0.377- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.597 0.423 0.164- 97 1.97 71 2.01 34 2.04 46 2.05 43 2.14 23 3.21 6 3.33 7 3.38
3 0.396 0.122 0.380- 35 2.08 53 2.08 70 2.17 47 2.17 41 2.18 42 2.23 80 2.26 28 3.35
6 3.39 22 3.40 5 3.42 20 3.45
4 0.375 0.413 0.158- 54 2.06 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 3.41 6 3.45 19 3.46
5 0.285 0.165 0.164- 37 2.06 49 2.10 45 2.11 41 2.13 36 2.16 80 2.22 44 2.24 1 3.27
4 3.37 20 3.39 16 3.40 8 3.40 3 3.42
6 0.488 0.370 0.376- 50 2.08 38 2.10 46 2.11 42 2.17 35 2.17 43 2.19 79 2.24 2 3.33
15 3.38 3 3.39 19 3.43 7 3.43 4 3.45
7 0.514 0.163 0.157- 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 3.38 6 3.43
8 0.259 0.371 0.380- 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 3.40
9 0.180 0.113 0.877- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.595 0.423 0.661- 87 1.99 50 2.02 98 2.02 62 2.04 59 2.13 31 3.19 14 3.32 15 3.36
11 0.396 0.123 0.881- 37 2.08 51 2.08 86 2.17 63 2.17 57 2.18 58 2.23 96 2.27 20 3.35
14 3.40 30 3.40 13 3.42 28 3.45
12 0.375 0.413 0.658- 38 2.07 52 2.10 58 2.16 85 2.18 64 2.18 57 2.25 95 2.26 19 3.33
13 3.37 29 3.41 27 3.45 14 3.47
13 0.285 0.165 0.664- 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 3.40 11 3.42
14 0.489 0.371 0.878- 34 2.08 54 2.10 62 2.11 51 2.17 58 2.18 59 2.19 95 2.25 10 3.32
7 3.37 11 3.40 27 3.44 15 3.44 12 3.47
15 0.513 0.163 0.657- 59 2.06 55 2.10 35 2.10 94 2.18 50 2.21 63 2.26 58 2.35 26 3.15
10 3.36 6 3.38 14 3.44
16 0.259 0.371 0.879- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.24 49 2.26 57 2.30 25 3.15
9 3.29 13 3.40 5 3.40
17 0.180 0.613 0.377- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.15 21 3.27 24 3.29
18 0.590 0.918 0.164- 39 1.93 66 1.93 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29
19 0.396 0.621 0.382- 85 2.07 67 2.07 38 2.17 79 2.18 73 2.19 74 2.23 48 2.25 12 3.33
22 3.37 21 3.42 6 3.43 4 3.46
20 0.374 0.914 0.158- 86 2.07 68 2.10 74 2.16 80 2.17 37 2.17 47 2.26 73 2.26 11 3.35
21 3.37 5 3.39 22 3.42 3 3.45
21 0.285 0.665 0.164- 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 3.40 32 3.41 4 3.41 19 3.42
22 0.486 0.870 0.377- 70 2.07 82 2.11 78 2.12 74 2.14 67 2.15 75 2.22 47 2.22 18 3.27
19 3.37 3 3.40 20 3.42 23 3.42 31 3.43
23 0.512 0.660 0.162- 71 2.04 75 2.10 83 2.12 46 2.17 79 2.20 66 2.26 74 2.35 2 3.21
18 3.29 22 3.42 30 3.43
24 0.258 0.871 0.380- 76 2.09 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 0.180 0.613 0.877- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.15 29 3.27 32 3.29
26 0.590 0.919 0.664- 55 1.93 82 1.93 94 1.98 91 2.08 15 3.15 30 3.27 31 3.30
27 0.396 0.621 0.882- 69 2.07 83 2.08 54 2.17 95 2.18 89 2.20 90 2.23 64 2.25 4 3.33
30 3.37 29 3.42 14 3.44 12 3.45
28 0.374 0.914 0.658- 70 2.07 84 2.10 96 2.17 90 2.17 53 2.17 63 2.26 89 2.26 3 3.35
29 3.37 13 3.39 30 3.43 11 3.45
29 0.285 0.665 0.664- 85 2.06 93 2.10 65 2.11 89 2.12 84 2.16 64 2.23 92 2.25 25 3.27
28 3.37 32 3.40 24 3.41 12 3.41 27 3.42
30 0.486 0.870 0.877- 86 2.07 66 2.11 94 2.12 90 2.14 83 2.16 91 2.22 63 2.23 26 3.27
27 3.37 11 3.40 31 3.42 28 3.43 23 3.43
31 0.511 0.661 0.663- 87 2.04 91 2.10 67 2.12 62 2.17 95 2.19 82 2.26 90 2.34 10 3.19
26 3.30 30 3.42 22 3.43
32 0.258 0.871 0.879- 92 2.09 68 2.10 88 2.12 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 0.232 0.180 0.495- 1 1.93 13 2.11 8 2.26
34 0.543 0.346 0.041- 2 2.04 14 2.08 7 2.21
35 0.465 0.183 0.483- 3 2.08 15 2.10 6 2.17
36 0.305 0.352 0.056- 4 2.10 16 2.10 5 2.16
37 0.350 0.102 0.056- 5 2.06 11 2.08 20 2.17
38 0.422 0.435 0.485- 12 2.07 6 2.10 19 2.17
39 0.585 0.090 0.069- 18 1.93 7 2.10
40 0.184 0.435 0.465- 17 1.95 8 2.12
41 0.331 0.259 0.299- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.439 0.276 0.241- 4 2.16 6 2.17 3 2.23 7 2.36
43 0.554 0.267 0.283- 7 2.06 2 2.14 6 2.19
44 0.215 0.268 0.253- 1 2.07 8 2.09 5 2.24
45 0.223 0.031 0.247- 1 1.98 5 2.11 24 2.15
46 0.550 0.505 0.297- 2 2.05 6 2.11 23 2.17
47 0.443 0.027 0.241- 3 2.17 22 2.22 20 2.26 7 2.27
48 0.328 0.507 0.298- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.232 0.180 0.995- 9 1.93 5 2.10 16 2.26
50 0.542 0.345 0.540- 10 2.02 6 2.08 15 2.21
51 0.465 0.183 0.983- 11 2.08 7 2.10 14 2.17
52 0.306 0.352 0.556- 8 2.10 12 2.10 13 2.16
53 0.350 0.102 0.555- 13 2.06 3 2.08 28 2.17
54 0.422 0.434 0.985- 4 2.06 14 2.10 27 2.17
55 0.584 0.091 0.569- 26 1.93 15 2.10
56 0.184 0.435 0.965- 25 1.95 16 2.12
57 0.331 0.259 0.799- 13 2.13 11 2.18 12 2.25 16 2.30
58 0.439 0.277 0.741- 12 2.16 14 2.18 11 2.23 15 2.35
59 0.554 0.267 0.783- 15 2.06 10 2.13 14 2.19
60 0.215 0.268 0.753- 9 2.07 16 2.09 13 2.24
61 0.223 0.031 0.747- 9 1.98 13 2.11 32 2.15
62 0.551 0.505 0.797- 10 2.04 14 2.11 31 2.17
63 0.443 0.028 0.741- 11 2.17 30 2.23 28 2.26 15 2.26
64 0.328 0.507 0.799- 12 2.18 29 2.23 16 2.24 27 2.25
65 0.232 0.680 0.496- 17 1.93 29 2.11 24 2.26
66 0.537 0.852 0.048- 18 1.93 30 2.11 23 2.26
67 0.463 0.685 0.485- 19 2.07 31 2.12 22 2.15
68 0.305 0.852 0.056- 20 2.10 32 2.10 21 2.16
69 0.350 0.601 0.056- 21 2.06 27 2.07 4 2.18
70 0.421 0.935 0.485- 28 2.07 22 2.07 3 2.17
71 0.582 0.601 0.071- 2 2.01 23 2.04
72 0.183 0.936 0.465- 1 1.95 24 2.12
73 0.330 0.759 0.300- 21 2.12 19 2.19 20 2.26 24 2.29
74 0.438 0.776 0.242- 22 2.14 20 2.16 19 2.23 23 2.35
75 0.554 0.765 0.290- 18 2.08 23 2.10 22 2.22
76 0.215 0.768 0.253- 17 2.07 24 2.09 21 2.25
77 0.223 0.530 0.247- 17 1.98 21 2.11 8 2.15
78 0.549 0.003 0.294- 18 1.98 22 2.12 7 2.18
79 0.444 0.527 0.242- 19 2.18 23 2.20 6 2.24 4 2.26
80 0.328 0.008 0.298- 20 2.17 5 2.22 24 2.24 3 2.26
81 0.232 0.680 0.996- 25 1.93 21 2.11 32 2.26
82 0.537 0.852 0.548- 26 1.93 22 2.11 31 2.26
83 0.464 0.684 0.984- 27 2.08 23 2.12 30 2.16
84 0.305 0.852 0.556- 28 2.10 24 2.10 29 2.16
85 0.350 0.601 0.556- 29 2.06 19 2.07 12 2.18
86 0.421 0.935 0.985- 30 2.07 20 2.07 11 2.17
87 0.580 0.600 0.568- 10 1.99 31 2.04
88 0.183 0.936 0.965- 9 1.95 32 2.12
89 0.330 0.759 0.800- 29 2.12 27 2.20 28 2.26 32 2.29
90 0.438 0.777 0.743- 30 2.14 28 2.17 27 2.23 31 2.34
91 0.554 0.766 0.790- 26 2.08 31 2.10 30 2.22
92 0.215 0.768 0.753- 25 2.07 32 2.09 29 2.25
93 0.223 0.531 0.747- 25 1.98 29 2.10 16 2.15
94 0.548 0.003 0.794- 26 1.98 30 2.12 15 2.18
95 0.444 0.527 0.743- 27 2.18 31 2.19 14 2.25 12 2.26
96 0.328 0.008 0.798- 28 2.17 13 2.22 32 2.24 11 2.27
97 0.680 0.397 0.179- 122 0.98 2 1.97
98 0.680 0.400 0.665- 99 1.63 10 2.02
99 0.748 0.432 0.665- 98 1.63 102 1.88 101 1.89 103 1.89
100 0.801 0.338 0.169- 121 1.02 105 1.46 104 1.46
101 0.777 0.375 0.836- 106 1.10 107 1.10 108 1.10 99 1.89
102 0.787 0.349 0.542- 110 1.10 109 1.10 111 1.10 99 1.88
103 0.761 0.611 0.624- 114 1.10 113 1.10 112 1.10 99 1.89
104 0.834 0.456 0.163- 116 1.10 117 1.10 115 1.11 100 1.46
105 0.832 0.225 0.232- 119 1.10 118 1.10 120 1.11 100 1.46
106 0.775 0.270 0.860- 101 1.10
107 0.822 0.404 0.847- 101 1.10
108 0.751 0.416 0.907- 101 1.10
109 0.781 0.245 0.566- 102 1.10
110 0.770 0.379 0.442- 102 1.10
111 0.833 0.370 0.540- 102 1.10
112 0.742 0.660 0.701- 103 1.10
113 0.807 0.634 0.617- 103 1.10
114 0.741 0.650 0.529- 103 1.10
115 0.876 0.452 0.113- 104 1.11
116 0.810 0.537 0.110- 104 1.10
117 0.843 0.474 0.264- 104 1.10
118 0.840 0.232 0.336- 105 1.10
119 0.805 0.139 0.229- 105 1.10
120 0.873 0.211 0.185- 105 1.11
121 0.791 0.327 0.074- 100 1.02
122 0.720 0.371 0.193- 97 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)
0.180439170 0.113560620 0.376924080
0.596789320 0.422558920 0.164104890
0.396374560 0.122376010 0.380412070
0.375101610 0.413051500 0.158055180
0.284758100 0.164956520 0.163612070
0.488354870 0.370422400 0.376145910
0.513694320 0.163004040 0.156958960
0.258677750 0.371277820 0.379619000
0.180447040 0.113486330 0.876740900
0.594778980 0.423028760 0.660608520
0.396495610 0.122708450 0.880889460
0.375274530 0.413198240 0.658358680
0.284885010 0.165055500 0.663633930
0.488967440 0.370512090 0.877576300
0.513040710 0.163160020 0.657367740
0.258642230 0.371256980 0.879481740
0.180353160 0.612933350 0.377448950
0.590253790 0.917684500 0.164186940
0.395931420 0.620813320 0.382082480
0.374299770 0.914285300 0.158370030
0.284727640 0.664784120 0.164122800
0.485621110 0.870052980 0.376799420
0.511645840 0.659861200 0.162251480
0.258216660 0.871273720 0.379523700
0.180380170 0.612983820 0.877334860
0.590157540 0.918707990 0.663712650
0.396017960 0.620672550 0.882277390
0.374274850 0.914424810 0.658425280
0.284791050 0.664809330 0.664089930
0.485705670 0.870165630 0.877013610
0.511326900 0.660635610 0.662577450
0.258276030 0.871272700 0.879497020
0.232421000 0.180089250 0.495250570
0.542886970 0.345698330 0.041101700
0.464727410 0.183498020 0.482687090
0.305409850 0.352097000 0.056030690
0.349921150 0.102281390 0.055511670
0.421755920 0.434691830 0.485105130
0.584696360 0.090325270 0.069082620
0.183640500 0.435307270 0.465077650
0.330922450 0.258986530 0.299171490
0.438978870 0.276447520 0.240766270
0.554011210 0.266821310 0.283279390
0.215040300 0.268063680 0.252736520
0.223102360 0.030681030 0.246779570
0.550485700 0.505013380 0.297451160
0.443234860 0.027273290 0.241459040
0.327859480 0.507127560 0.298486040
0.232416310 0.179986910 0.995117750
0.541834200 0.345227670 0.539946610
0.465292650 0.183424760 0.982777210
0.305577470 0.352089790 0.556076920
0.349749440 0.101970470 0.555271470
0.421847690 0.434430100 0.985231890
0.584116560 0.091180520 0.568797620
0.183605120 0.435293680 0.964881010
0.331065680 0.259053570 0.799213530
0.439179760 0.276713180 0.741424030
0.554121300 0.267351090 0.782672560
0.215109420 0.268053470 0.752626430
0.223197980 0.030681710 0.746672840
0.550665760 0.505387420 0.796810250
0.443059160 0.027521420 0.741496000
0.327939350 0.507159410 0.798588310
0.232112430 0.680021490 0.495781170
0.536851290 0.852068760 0.047743630
0.463350520 0.684928740 0.484818090
0.305065990 0.852076390 0.056167050
0.349735140 0.600904470 0.056002000
0.420663350 0.935487630 0.484855510
0.581595930 0.600939450 0.070799120
0.183376860 0.936030640 0.464938510
0.330312370 0.758835950 0.299802430
0.437845020 0.776479630 0.242338980
0.554022290 0.765233190 0.289860050
0.214608860 0.767657800 0.253126750
0.223320730 0.530496220 0.247269830
0.548604710 0.003174370 0.293956090
0.443570620 0.527038740 0.242188940
0.327508620 0.007606730 0.298238740
0.232165890 0.680006630 0.995672380
0.536914130 0.852154500 0.547576460
0.463847070 0.684262170 0.984392940
0.305086300 0.851999680 0.556192690
0.349705550 0.600874620 0.556067940
0.420665070 0.935424860 0.984754200
0.580153540 0.600105270 0.568028420
0.183380210 0.936021770 0.964812490
0.330382370 0.758864350 0.799783120
0.437921520 0.776701770 0.742531290
0.554315730 0.765561850 0.789581070
0.214620960 0.767693970 0.753017640
0.223384810 0.530522830 0.747207090
0.548384940 0.003480580 0.793846610
0.443734920 0.527118340 0.742569500
0.327587910 0.007803890 0.798426130
0.679825120 0.397316310 0.178837270
0.680255780 0.400265060 0.664898310
0.748160520 0.432262630 0.665103410
0.801139220 0.338242510 0.168893490
0.777245930 0.374831620 0.836066750
0.786768970 0.349389150 0.541563550
0.760905840 0.610680880 0.623975920
0.834441260 0.455560480 0.162894740
0.831735310 0.224654320 0.232027290
0.774684930 0.269681290 0.859997770
0.821843700 0.404159600 0.846893790
0.750549900 0.415578440 0.907484490
0.781259630 0.244860730 0.566048450
0.769502050 0.379460910 0.441512190
0.832857680 0.370131740 0.539742690
0.742415860 0.659691140 0.701154130
0.806681770 0.634023320 0.616676180
0.740629250 0.649764480 0.529217190
0.876266650 0.451703970 0.112658080
0.810004910 0.536696110 0.110263240
0.842665040 0.474321070 0.263814280
0.839738950 0.231720120 0.336393380
0.805431400 0.139132650 0.229108060
0.873436100 0.210734700 0.184703330
0.790538560 0.327038430 0.074432340
0.719908620 0.371309900 0.192818460
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 = 183; 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)
0.18043917 0.11356062 0.37692408
0.59678932 0.42255892 0.16410489
0.39637456 0.12237601 0.38041207
0.37510161 0.41305150 0.15805518
0.28475810 0.16495652 0.16361207
0.48835487 0.37042240 0.37614591
0.51369432 0.16300404 0.15695896
0.25867775 0.37127782 0.37961900
0.18044704 0.11348633 0.87674090
0.59477898 0.42302876 0.66060852
0.39649561 0.12270845 0.88088946
0.37527453 0.41319824 0.65835868
0.28488501 0.16505550 0.66363393
0.48896744 0.37051209 0.87757630
0.51304071 0.16316002 0.65736774
0.25864223 0.37125698 0.87948174
0.18035316 0.61293335 0.37744895
0.59025379 0.91768450 0.16418694
0.39593142 0.62081332 0.38208248
0.37429977 0.91428530 0.15837003
0.28472764 0.66478412 0.16412280
0.48562111 0.87005298 0.37679942
0.51164584 0.65986120 0.16225148
0.25821666 0.87127372 0.37952370
0.18038017 0.61298382 0.87733486
0.59015754 0.91870799 0.66371265
0.39601796 0.62067255 0.88227739
0.37427485 0.91442481 0.65842528
0.28479105 0.66480933 0.66408993
0.48570567 0.87016563 0.87701361
0.51132690 0.66063561 0.66257745
0.25827603 0.87127270 0.87949702
0.23242100 0.18008925 0.49525057
0.54288697 0.34569833 0.04110170
0.46472741 0.18349802 0.48268709
0.30540985 0.35209700 0.05603069
0.34992115 0.10228139 0.05551167
0.42175592 0.43469183 0.48510513
0.58469636 0.09032527 0.06908262
0.18364050 0.43530727 0.46507765
0.33092245 0.25898653 0.29917149
0.43897887 0.27644752 0.24076627
0.55401121 0.26682131 0.28327939
0.21504030 0.26806368 0.25273652
0.22310236 0.03068103 0.24677957
0.55048570 0.50501338 0.29745116
0.44323486 0.02727329 0.24145904
0.32785948 0.50712756 0.29848604
0.23241631 0.17998691 0.99511775
0.54183420 0.34522767 0.53994661
0.46529265 0.18342476 0.98277721
0.30557747 0.35208979 0.55607692
0.34974944 0.10197047 0.55527147
0.42184769 0.43443010 0.98523189
0.58411656 0.09118052 0.56879762
0.18360512 0.43529368 0.96488101
0.33106568 0.25905357 0.79921353
0.43917976 0.27671318 0.74142403
0.55412130 0.26735109 0.78267256
0.21510942 0.26805347 0.75262643
0.22319798 0.03068171 0.74667284
0.55066576 0.50538742 0.79681025
0.44305916 0.02752142 0.74149600
0.32793935 0.50715941 0.79858831
0.23211243 0.68002149 0.49578117
0.53685129 0.85206876 0.04774363
0.46335052 0.68492874 0.48481809
0.30506599 0.85207639 0.05616705
0.34973514 0.60090447 0.05600200
0.42066335 0.93548763 0.48485551
0.58159593 0.60093945 0.07079912
0.18337686 0.93603064 0.46493851
0.33031237 0.75883595 0.29980243
0.43784502 0.77647963 0.24233898
0.55402229 0.76523319 0.28986005
0.21460886 0.76765780 0.25312675
0.22332073 0.53049622 0.24726983
0.54860471 0.00317437 0.29395609
0.44357062 0.52703874 0.24218894
0.32750862 0.00760673 0.29823874
0.23216589 0.68000663 0.99567238
0.53691413 0.85215450 0.54757646
0.46384707 0.68426217 0.98439294
0.30508630 0.85199968 0.55619269
0.34970555 0.60087462 0.55606794
0.42066507 0.93542486 0.98475420
0.58015354 0.60010527 0.56802842
0.18338021 0.93602177 0.96481249
0.33038237 0.75886435 0.79978312
0.43792152 0.77670177 0.74253129
0.55431573 0.76556185 0.78958107
0.21462096 0.76769397 0.75301764
0.22338481 0.53052283 0.74720709
0.54838494 0.00348058 0.79384661
0.44373492 0.52711834 0.74256950
0.32758791 0.00780389 0.79842613
0.67982512 0.39731631 0.17883727
0.68025578 0.40026506 0.66489831
0.74816052 0.43226263 0.66510341
0.80113922 0.33824251 0.16889349
0.77724593 0.37483162 0.83606675
0.78676897 0.34938915 0.54156355
0.76090584 0.61068088 0.62397592
0.83444126 0.45556048 0.16289474
0.83173531 0.22465432 0.23202729
0.77468493 0.26968129 0.85999777
0.82184370 0.40415960 0.84689379
0.75054990 0.41557844 0.90748449
0.78125963 0.24486073 0.56604845
0.76950205 0.37946091 0.44151219
0.83285768 0.37013174 0.53974269
0.74241586 0.65969114 0.70115413
0.80668177 0.63402332 0.61667618
0.74062925 0.64976448 0.52921719
0.87626665 0.45170397 0.11265808
0.81000491 0.53669611 0.11026324
0.84266504 0.47432107 0.26381428
0.83973895 0.23172012 0.33639338
0.80543140 0.13913265 0.22910806
0.87343610 0.21073470 0.18470333
0.79053856 0.32703843 0.07443234
0.71990862 0.37130990 0.19281846
position of ions in cartesian coordinates (Angst):
4.23310654 1.82061921 3.81366276
14.00068938 4.73952106 1.66038930
9.29895511 1.91960062 3.84895373
8.79989127 4.62900986 1.59917921
6.68043072 2.01377246 1.65540302
11.45681502 4.53644497 3.80578935
12.05127902 1.98218650 1.58808782
6.06858519 4.55120069 3.84092957
4.23329117 2.64113799 8.87073631
13.95352677 5.56035142 6.68394047
9.30179494 2.74550727 8.91271083
8.80394798 5.45266643 6.66117692
6.68340803 2.83646102 6.71455113
11.47118592 5.36134978 8.87918876
12.03594532 2.80611381 6.65115073
6.06775189 5.37236032 8.89846773
4.23108874 7.10388637 3.81897332
13.84736572 9.97713388 1.66121947
9.28855903 7.19485519 3.86585470
8.78108009 9.93161846 1.60236482
6.67971613 7.30182804 1.66057051
11.39268095 9.82265107 3.81240147
12.00322164 7.24667802 1.64163676
6.05776801 9.84004073 3.83996534
4.23172240 7.92583840 8.87674591
13.84510769 10.80878671 6.71534760
9.29058926 8.01529202 8.92675370
8.78049547 10.75479062 6.66185077
6.68120373 8.12364632 6.71916487
11.39466473 10.64580028 8.87349555
11.99573930 8.07701105 6.70386182
6.05916083 10.66159172 8.89862233
5.45260131 2.71879980 5.01087290
12.73613917 3.72436337 0.41586099
10.90251433 2.73421359 4.88375744
7.16492119 3.81658049 0.56691033
8.20915718 1.17315813 0.56165897
9.89440232 5.39533516 4.90822282
13.71698830 1.06898527 0.69896785
4.30820980 5.36893595 4.70558770
7.76344730 3.23118219 3.02697342
10.29845307 3.31991383 2.43603794
12.99711407 3.28794504 2.86617947
5.04484974 3.25089855 2.55715118
5.23398583 0.73005736 2.49687963
12.91440553 5.83084703 3.00956737
10.39829868 0.68526725 2.44304728
7.69158996 5.85491152 3.02003813
5.45249128 3.53910461 10.06845598
12.71144117 4.53909226 5.46310090
10.91577487 3.55519235 9.94359620
7.16885356 4.63818582 5.62630502
8.20512886 1.99108012 5.61815559
9.89655524 6.21438048 9.96843229
13.70338618 1.89916948 5.75501120
4.30737979 6.19007470 9.76252506
7.76680747 4.05356605 8.08632571
10.30316595 4.14541046 7.50161999
12.99969678 4.11415757 7.91896659
5.04647130 4.07221527 7.61496424
5.23622907 1.55149479 7.55472668
12.91862974 6.65535613 8.06200967
10.39417675 1.50955835 7.50234817
7.69346371 6.67702211 8.07999982
5.44536225 8.00799492 5.01624143
12.59454200 9.09170438 0.48306307
10.87021247 8.04188955 4.90531859
7.15685423 9.10562655 0.56829000
8.20479338 6.44843867 0.56662005
9.86877060 10.69238302 4.90569720
13.64425215 6.47312349 0.71633515
4.30202480 10.66539918 4.70417990
7.74913481 8.51966611 3.03335718
10.27185293 8.61187778 2.45195039
12.99737400 8.57099920 2.93276163
5.03472815 8.53628634 2.56109947
5.23910879 6.01794802 2.50184001
12.87027747 0.51661069 2.97420476
10.40617562 5.97302555 2.45043230
7.68335878 0.57053385 3.01753599
5.44661642 8.82926459 10.07406764
12.59601623 9.91394227 5.54029860
10.88186154 8.85574553 9.95994392
7.15733070 9.92646286 5.62747636
8.20409920 7.26983690 5.62621416
9.86881096 11.51315818 9.96359909
13.61041365 7.28135224 5.74722855
4.30210339 11.48670390 9.76183179
7.75077701 9.34154042 8.09208874
10.27364762 9.43614923 7.51282309
13.00425811 9.39562299 7.98886588
5.03501201 9.35809529 7.61892244
5.24061211 6.83973203 7.56013215
12.86512166 1.34127553 8.03202400
10.41003010 6.79609853 7.51320969
7.68521892 1.39453297 8.07835891
15.94871091 4.49671113 1.80944936
15.95881420 5.32660421 6.72734394
17.55186076 5.66541409 6.72941911
18.79474212 3.85548401 1.70883965
18.23420506 5.33883315 8.45920120
18.45761577 4.58576970 5.47946086
17.85086622 7.48515545 6.31329718
19.57600865 5.08662567 1.64814518
19.51252701 2.75768122 2.34761821
18.17412395 4.26586827 8.70133177
19.28046964 5.66685798 8.56874761
17.60791566 5.88721071 9.18179546
18.32836654 3.52029357 5.72719550
18.05253348 4.73946566 4.46715582
19.53885783 4.80219442 5.46103766
17.41709092 8.13041001 7.09417503
18.92477046 7.72007864 6.23943947
17.37517702 7.74287629 5.35454219
20.55723313 4.96328176 1.13985799
19.00273139 5.85840018 1.11562735
19.76893869 5.45090882 2.66923433
19.70029256 3.00391935 3.40357906
18.89543675 1.84822924 2.31808187
20.49082837 2.53267511 1.86880130
18.54605043 3.58174673 0.75309554
16.88907062 4.24458729 1.95090900
--------------------------------------------------------------------------------------------------------
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 672162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23779. kBytes
fftplans : 30894. kBytes
grid : 90339. kBytes
one-center: 1897. kBytes
wavefun : 495253. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 77 NGY = 35 NGZ = 33
(NGX =240 NGY =108 NGZ =100)
gives a total of 88935 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 826.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 1748 (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 : 4365
total energy-change (2. order) : 0.7922419E+04 (-0.3806912E+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 = 200219.24648825
-Hartree energ DENC = -264749.16007612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.57744083
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = -0.01841115
eigenvalues EBANDS = -4255.10381741
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7922.41854726 eV
energy without entropy = 7922.43695841 energy(sigma->0) = 7922.42468431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4905
total energy-change (2. order) :-0.8235909E+04 (-0.8011614E+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 = 200219.24648825
-Hartree energ DENC = -264749.16007612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.57744083
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01469328
eigenvalues EBANDS = -12491.04557479
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.49010569 eV
energy without entropy = -313.50479897 energy(sigma->0) = -313.49500345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4842
total energy-change (2. order) :-0.8496038E+03 (-0.8428781E+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 = 200219.24648825
-Hartree energ DENC = -264749.16007612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.57744083
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.17551690
eigenvalues EBANDS = -13340.81022585
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1163.09393313 eV
energy without entropy = -1163.26945003 energy(sigma->0) = -1163.15243877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7380
total energy-change (2. order) :-0.7623253E+02 (-0.7612596E+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 = 200219.24648825
-Hartree energ DENC = -264749.16007612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.57744083
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.17778004
eigenvalues EBANDS = -13417.04501588
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.32646001 eV
energy without entropy = -1239.50424006 energy(sigma->0) = -1239.38572003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5769
total energy-change (2. order) :-0.1113762E+02 (-0.1113653E+02)
number of electron 825.9999724 magnetization
augmentation part 65.7369250 magnetization
Broyden mixing:
rms(total) = 0.15447E+02 rms(broyden)= 0.15446E+02
rms(prec ) = 0.15826E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -264749.16007612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.57744083
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.17710938
eigenvalues EBANDS = -13428.18196645
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.46408126 eV
energy without entropy = -1250.64119063 energy(sigma->0) = -1250.52311772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) : 0.2114970E+03 (-0.1300972E+03)
number of electron 825.9999774 magnetization
augmentation part 56.1397869 magnetization
Broyden mixing:
rms(total) = 0.65382E+01 rms(broyden)= 0.65342E+01
rms(prec ) = 0.66038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266202.40985876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3612.03110630
PAW double counting = 76263.27228919 -75877.47401994
entropy T*S EENTRO = 0.00520658
eigenvalues EBANDS = -11718.85082998
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.96709660 eV
energy without entropy = -1038.97230318 energy(sigma->0) = -1038.96883213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4887
total energy-change (2. order) : 0.6023487E+01 (-0.1387784E+02)
number of electron 825.9999805 magnetization
augmentation part 52.7906257 magnetization
Broyden mixing:
rms(total) = 0.35085E+01 rms(broyden)= 0.35078E+01
rms(prec ) = 0.35706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
0.8767 2.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266257.04747559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3598.13404466
PAW double counting = 90108.32857018 -89721.30400506
entropy T*S EENTRO = 0.01493138
eigenvalues EBANDS = -11645.52868555
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.94360998 eV
energy without entropy = -1032.95854135 energy(sigma->0) = -1032.94858710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5823
total energy-change (2. order) : 0.2009174E+00 (-0.7266951E+01)
number of electron 825.9999751 magnetization
augmentation part 51.2149004 magnetization
Broyden mixing:
rms(total) = 0.14373E+01 rms(broyden)= 0.14324E+01
rms(prec ) = 0.15805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.2524 0.8915 0.6062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266593.01695004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3601.13676070
PAW double counting = 105965.34259568 -105557.66982275
entropy T*S EENTRO = 0.04047467
eigenvalues EBANDS = -11333.03476081
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.74269255 eV
energy without entropy = -1032.78316721 energy(sigma->0) = -1032.75618410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5580
total energy-change (2. order) : 0.6455757E+00 (-0.5840799E+01)
number of electron 825.9999768 magnetization
augmentation part 50.1584960 magnetization
Broyden mixing:
rms(total) = 0.11373E+01 rms(broyden)= 0.11290E+01
rms(prec ) = 0.12539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
2.2314 0.8991 0.6947 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266689.74867112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.59156868
PAW double counting = 108386.74005210 -107967.69036553
entropy T*S EENTRO = 0.01596352
eigenvalues EBANDS = -11248.46467448
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1032.09711682 eV
energy without entropy = -1032.11308034 energy(sigma->0) = -1032.10243799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5418
total energy-change (2. order) : 0.1465497E+01 (-0.1534261E+01)
number of electron 825.9999778 magnetization
augmentation part 49.8863515 magnetization
Broyden mixing:
rms(total) = 0.74200E+00 rms(broyden)= 0.73879E+00
rms(prec ) = 0.82824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
2.1978 1.0244 0.8644 0.4001 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266721.52121611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.24965208
PAW double counting = 108509.13521127 -108083.26875129
entropy T*S EENTRO = -0.00219185
eigenvalues EBANDS = -11222.68333398
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1030.63161987 eV
energy without entropy = -1030.62942803 energy(sigma->0) = -1030.63088926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5364
total energy-change (2. order) : 0.8605654E+00 (-0.4394028E+00)
number of electron 825.9999782 magnetization
augmentation part 49.8431894 magnetization
Broyden mixing:
rms(total) = 0.56224E+00 rms(broyden)= 0.56031E+00
rms(prec ) = 0.63274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9899
2.2132 1.4474 0.8848 0.5530 0.5530 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266757.98940825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.04393614
PAW double counting = 108669.91936664 -108236.02244049
entropy T*S EENTRO = 0.04663012
eigenvalues EBANDS = -11194.22814866
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.77105450 eV
energy without entropy = -1029.81768462 energy(sigma->0) = -1029.78659787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) : 0.3947740E+00 (-0.3900440E+00)
number of electron 825.9999787 magnetization
augmentation part 49.8518833 magnetization
Broyden mixing:
rms(total) = 0.34216E+00 rms(broyden)= 0.33780E+00
rms(prec ) = 0.37666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9894
2.2469 1.6954 0.8847 0.6011 0.6011 0.6225 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266825.41662027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.50419136
PAW double counting = 109219.90176647 -108773.43458147
entropy T*S EENTRO = 0.06177140
eigenvalues EBANDS = -11140.45181795
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.37628045 eV
energy without entropy = -1029.43805186 energy(sigma->0) = -1029.39687092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5526
total energy-change (2. order) : 0.2568480E-01 (-0.1674581E+00)
number of electron 825.9999788 magnetization
augmentation part 49.8606309 magnetization
Broyden mixing:
rms(total) = 0.25775E+00 rms(broyden)= 0.25683E+00
rms(prec ) = 0.28869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
2.4016 1.6618 0.9050 0.7486 0.7486 0.4864 0.4864 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266871.48362109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.41214807
PAW double counting = 109547.17506296 -109093.61345630
entropy T*S EENTRO = 0.06004863
eigenvalues EBANDS = -11102.35978794
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.35059565 eV
energy without entropy = -1029.41064428 energy(sigma->0) = -1029.37061186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5580
total energy-change (2. order) : 0.6188213E-01 (-0.4726915E-01)
number of electron 825.9999782 magnetization
augmentation part 49.8770521 magnetization
Broyden mixing:
rms(total) = 0.16460E+00 rms(broyden)= 0.16398E+00
rms(prec ) = 0.20396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
2.5070 1.5671 0.9664 0.6888 0.6888 0.6398 0.4806 0.4806 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266906.03085751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.83895452
PAW double counting = 109838.22918168 -109382.09933935
entropy T*S EENTRO = 0.07183876
eigenvalues EBANDS = -11070.75750164
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.28871352 eV
energy without entropy = -1029.36055228 energy(sigma->0) = -1029.31265977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) : 0.3665581E-01 (-0.2968108E-01)
number of electron 825.9999785 magnetization
augmentation part 49.8721353 magnetization
Broyden mixing:
rms(total) = 0.11213E+00 rms(broyden)= 0.11149E+00
rms(prec ) = 0.13618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9490
2.5956 1.6548 1.0088 1.0088 0.9419 0.5575 0.5575 0.5688 0.2720 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 200219.24648825
-Hartree energ DENC = -266928.90115029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3607.11531891
PAW double counting = 109998.55441235 -109540.94188044
entropy T*S EENTRO = 0.05126532
eigenvalues EBANDS = -11049.58903356
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -1029.25205771 eV
energy without entropy = -1029.30332303 energy(sigma->0) = -1029.26914615
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