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 2024.05.23 00:24:56
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (CH3)3-Si- O-ZrO2 surface, + DMA+H (test-2)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 20
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 = 4
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: (CH3)3-Si- O-ZrO2 surface, + DMA+H (test
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 0.171 0.113 0.358- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.585 0.423 0.144- 71 1.99 34 2.02 97 2.03 46 2.04 43 2.13 23 3.17 6 3.31 7 3.34
3 0.387 0.122 0.362- 53 2.08 35 2.09 47 2.17 70 2.17 41 2.19 42 2.22 80 2.27 28 3.34
6 3.38 22 3.39 5 3.43 20 3.45
4 0.365 0.413 0.140- 54 2.07 36 2.09 42 2.17 69 2.17 48 2.17 41 2.24 79 2.26 27 3.34
5 3.36 21 3.40 6 3.43 19 3.46
5 0.275 0.165 0.145- 37 2.06 45 2.11 49 2.11 41 2.13 36 2.16 80 2.23 44 2.24 1 3.27
4 3.36 20 3.39 8 3.41 16 3.41 3 3.43
6 0.477 0.372 0.355- 38 2.09 46 2.09 50 2.11 42 2.15 35 2.18 43 2.18 79 2.22 2 3.31
3 3.38 19 3.41 7 3.42 15 3.42 4 3.43
7 0.504 0.163 0.139- 43 2.06 51 2.10 39 2.11 78 2.17 34 2.20 47 2.28 42 2.37 18 3.15
2 3.34 14 3.35 6 3.42
8 0.249 0.371 0.361- 44 2.10 52 2.10 40 2.12 77 2.15 48 2.24 33 2.26 41 2.30 17 3.14
1 3.29 13 3.40 5 3.41
9 0.171 0.114 0.857- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.581 0.422 0.644- 50 1.93 87 1.95 62 1.98 59 2.08 31 3.15 14 3.28 15 3.30
11 0.386 0.122 0.863- 37 2.07 51 2.08 86 2.17 63 2.17 57 2.18 58 2.24 96 2.26 20 3.34
14 3.38 30 3.40 13 3.42 28 3.46
12 0.365 0.414 0.639- 38 2.06 52 2.10 85 2.17 64 2.18 58 2.18 57 2.25 95 2.26 19 3.32
13 3.37 29 3.41 27 3.45 14 3.46
13 0.275 0.165 0.644- 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 0.478 0.369 0.861- 54 2.07 34 2.08 62 2.11 51 2.15 58 2.15 59 2.25 95 2.26 10 3.28
7 3.35 11 3.38 15 3.42 27 3.42 12 3.46
15 0.502 0.164 0.642- 59 2.09 35 2.10 55 2.12 94 2.16 63 2.24 50 2.25 58 2.30 26 3.14
10 3.30 14 3.42 6 3.42
16 0.249 0.372 0.860- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.24 49 2.26 57 2.31 25 3.14
9 3.29 13 3.40 5 3.41
17 0.171 0.613 0.358- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.14 21 3.27 24 3.29
18 0.581 0.918 0.145- 66 1.93 39 1.94 78 1.98 75 2.07 7 3.15 22 3.27 23 3.29
19 0.386 0.621 0.364- 85 2.06 67 2.09 38 2.16 79 2.18 73 2.19 74 2.23 48 2.26 12 3.32
22 3.37 6 3.41 21 3.43 4 3.46
20 0.364 0.914 0.140- 86 2.07 68 2.10 80 2.16 74 2.17 37 2.17 73 2.25 47 2.26 11 3.34
21 3.37 5 3.39 22 3.42 3 3.45
21 0.275 0.665 0.145- 69 2.06 77 2.11 81 2.11 73 2.13 68 2.16 48 2.23 76 2.24 17 3.27
20 3.37 4 3.40 24 3.40 32 3.41 19 3.43
22 0.476 0.871 0.357- 70 2.07 82 2.11 78 2.12 74 2.13 67 2.16 47 2.22 75 2.22 18 3.27
19 3.37 3 3.39 31 3.41 23 3.42 20 3.42
23 0.502 0.661 0.143- 71 2.04 75 2.10 83 2.12 46 2.15 79 2.21 66 2.26 74 2.35 2 3.17
18 3.29 22 3.42 30 3.42
24 0.248 0.871 0.360- 76 2.09 84 2.10 72 2.12 45 2.15 80 2.24 65 2.26 73 2.30 1 3.14
17 3.29 21 3.40 29 3.41
25 0.171 0.613 0.858- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.580 0.921 0.645- 82 1.93 55 1.95 94 1.98 91 2.08 15 3.14 30 3.27 31 3.29
27 0.386 0.621 0.863- 69 2.07 83 2.07 95 2.16 54 2.17 89 2.19 90 2.24 64 2.26 4 3.34
30 3.36 14 3.42 29 3.42 12 3.45
28 0.365 0.914 0.639- 70 2.06 84 2.09 53 2.17 96 2.17 90 2.18 89 2.25 63 2.26 3 3.34
29 3.36 13 3.39 30 3.43 11 3.46
29 0.275 0.665 0.645- 85 2.06 93 2.11 65 2.11 89 2.13 84 2.16 64 2.23 92 2.24 25 3.27
28 3.36 32 3.40 24 3.41 12 3.41 27 3.42
30 0.476 0.870 0.859- 86 2.06 66 2.10 94 2.11 90 2.14 83 2.15 63 2.23 91 2.23 26 3.27
27 3.36 11 3.40 31 3.41 23 3.42 28 3.43
31 0.502 0.663 0.642- 91 2.09 67 2.10 87 2.11 62 2.16 95 2.23 82 2.26 90 2.32 10 3.15
26 3.29 30 3.41 22 3.41
32 0.249 0.872 0.860- 92 2.09 68 2.10 88 2.12 61 2.15 96 2.24 81 2.26 89 2.30 9 3.14
25 3.29 29 3.40 21 3.41
33 0.223 0.180 0.476- 1 1.93 13 2.11 8 2.26
34 0.533 0.346 0.022- 2 2.02 14 2.08 7 2.20
35 0.456 0.184 0.465- 3 2.09 15 2.10 6 2.18
36 0.296 0.352 0.037- 4 2.09 16 2.10 5 2.16
37 0.340 0.101 0.036- 5 2.06 11 2.07 20 2.17
38 0.411 0.435 0.466- 12 2.06 6 2.09 19 2.16
39 0.577 0.092 0.052- 18 1.94 7 2.11
40 0.174 0.436 0.446- 17 1.95 8 2.12
41 0.321 0.259 0.280- 5 2.13 3 2.19 4 2.24 8 2.30
42 0.429 0.277 0.222- 6 2.15 4 2.17 3 2.22 7 2.37
43 0.544 0.268 0.267- 7 2.06 2 2.13 6 2.18
44 0.205 0.268 0.233- 1 2.07 8 2.10 5 2.24
45 0.213 0.031 0.228- 1 1.98 5 2.11 24 2.15
46 0.539 0.506 0.279- 2 2.04 6 2.09 23 2.15
47 0.434 0.027 0.223- 3 2.17 22 2.22 20 2.26 7 2.28
48 0.318 0.508 0.280- 4 2.17 21 2.23 8 2.24 19 2.26
49 0.223 0.180 0.976- 9 1.93 5 2.11 16 2.26
50 0.528 0.355 0.527- 10 1.93 6 2.11 15 2.25
51 0.455 0.182 0.966- 11 2.08 7 2.10 14 2.15
52 0.296 0.352 0.537- 8 2.10 12 2.10 13 2.16
53 0.340 0.102 0.536- 13 2.06 3 2.08 28 2.17
54 0.412 0.434 0.967- 14 2.07 4 2.07 27 2.17
55 0.576 0.098 0.556- 26 1.95 15 2.12
56 0.174 0.436 0.946- 25 1.95 16 2.12
57 0.322 0.259 0.780- 13 2.13 11 2.18 12 2.25 16 2.31
58 0.430 0.276 0.723- 14 2.15 12 2.18 11 2.24 15 2.30
59 0.546 0.266 0.767- 10 2.08 15 2.09 14 2.25
60 0.205 0.268 0.733- 9 2.07 16 2.09 13 2.24
61 0.213 0.031 0.727- 9 1.98 13 2.11 32 2.15
62 0.538 0.504 0.774- 10 1.98 14 2.11 31 2.16
63 0.433 0.028 0.723- 11 2.17 30 2.23 15 2.24 28 2.26
64 0.318 0.507 0.779- 12 2.18 29 2.23 16 2.24 27 2.26
65 0.222 0.680 0.476- 17 1.93 29 2.11 24 2.26
66 0.527 0.853 0.029- 18 1.93 30 2.10 23 2.26
67 0.455 0.684 0.466- 19 2.09 31 2.10 22 2.16
68 0.295 0.852 0.037- 20 2.10 32 2.10 21 2.16
69 0.339 0.600 0.036- 21 2.06 27 2.07 4 2.17
70 0.411 0.935 0.466- 28 2.06 22 2.07 3 2.17
71 0.572 0.600 0.050- 2 1.99 23 2.04
72 0.174 0.936 0.446- 1 1.95 24 2.12
73 0.321 0.759 0.281- 21 2.13 19 2.19 20 2.25 24 2.30
74 0.428 0.776 0.224- 22 2.13 20 2.17 19 2.23 23 2.35
75 0.545 0.766 0.271- 18 2.07 23 2.10 22 2.22
76 0.205 0.768 0.234- 17 2.07 24 2.09 21 2.24
77 0.213 0.531 0.228- 17 1.98 21 2.11 8 2.15
78 0.539 0.003 0.275- 18 1.98 22 2.12 7 2.17
79 0.433 0.527 0.223- 19 2.18 23 2.21 6 2.22 4 2.26
80 0.318 0.008 0.279- 20 2.16 5 2.23 24 2.24 3 2.27
81 0.222 0.680 0.976- 25 1.93 21 2.11 32 2.26
82 0.528 0.854 0.527- 26 1.93 22 2.11 31 2.26
83 0.454 0.684 0.966- 27 2.07 23 2.12 30 2.15
84 0.295 0.852 0.537- 28 2.09 24 2.10 29 2.16
85 0.340 0.601 0.537- 29 2.06 19 2.06 12 2.17
86 0.411 0.934 0.966- 30 2.06 20 2.07 11 2.17
87 0.576 0.600 0.556- 10 1.95 31 2.11
88 0.174 0.936 0.946- 9 1.95 32 2.12
89 0.321 0.759 0.780- 29 2.13 27 2.19 28 2.25 32 2.30
90 0.429 0.776 0.722- 30 2.14 28 2.18 27 2.24 31 2.32
91 0.545 0.767 0.770- 26 2.08 31 2.09 30 2.23
92 0.205 0.768 0.734- 25 2.07 32 2.09 29 2.24
93 0.213 0.531 0.728- 25 1.98 29 2.11 16 2.15
94 0.537 0.004 0.775- 26 1.98 30 2.11 15 2.16
95 0.433 0.528 0.724- 27 2.16 31 2.23 12 2.26 14 2.26
96 0.318 0.008 0.779- 28 2.17 13 2.22 32 2.24 11 2.26
97 0.670 0.394 0.161- 120 0.97 2 2.03
98 0.857 0.459 0.524- 99 1.74 102 1.88 100 1.89 101 1.90
99 0.829 0.305 0.554- 104 1.45 103 1.45 98 1.74
100 0.822 0.558 0.639- 106 1.10 105 1.10 107 1.10 98 1.89
101 0.937 0.465 0.551- 109 1.10 108 1.10 110 1.10 98 1.90
102 0.841 0.532 0.348- 112 1.10 113 1.10 111 1.10 98 1.88
103 0.829 0.220 0.455- 116 1.10 115 1.11 114 1.11 99 1.45
104 0.825 0.234 0.688- 117 1.10 118 1.11 119 1.11 99 1.45
105 0.775 0.562 0.623- 100 1.10
106 0.830 0.521 0.744- 100 1.10
107 0.838 0.657 0.619- 100 1.10
108 0.948 0.419 0.651- 101 1.10
109 0.960 0.416 0.481- 101 1.10
110 0.952 0.565 0.538- 101 1.10
111 0.854 0.633 0.331- 102 1.10
112 0.864 0.485 0.275- 102 1.10
113 0.795 0.527 0.325- 102 1.10
114 0.866 0.152 0.468- 103 1.11
115 0.790 0.162 0.461- 103 1.11
116 0.832 0.275 0.355- 103 1.10
117 0.824 0.299 0.761- 104 1.10
118 0.785 0.177 0.701- 104 1.11
119 0.861 0.166 0.713- 104 1.11
120 0.690 0.313 0.181- 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)
0.170607580 0.113474210 0.357919210
0.584821240 0.423474940 0.144392790
0.386935570 0.122346780 0.362219440
0.364630810 0.413250790 0.139539870
0.274845130 0.165013410 0.144612700
0.477442530 0.371551640 0.355079170
0.504371840 0.163474620 0.139003180
0.248714730 0.371392820 0.360734890
0.170643760 0.113596860 0.857164870
0.580949300 0.422168150 0.643514340
0.386379420 0.121616290 0.863037360
0.365397610 0.413808810 0.639278710
0.275183090 0.165248420 0.644282170
0.477561840 0.368771660 0.861261880
0.502193350 0.163793740 0.641565580
0.248721740 0.371543980 0.860136750
0.170519920 0.612982140 0.358271860
0.580669500 0.917751480 0.145122210
0.386229860 0.621172070 0.363692020
0.364482770 0.914080680 0.140021000
0.274829900 0.664975480 0.144631790
0.476068220 0.870592190 0.357497290
0.502002180 0.660542220 0.143399040
0.248379940 0.871330490 0.360480900
0.170535490 0.613245860 0.857741710
0.580096730 0.921414300 0.645438230
0.386360980 0.620865180 0.862978380
0.364533900 0.914296340 0.638941030
0.274963610 0.665048430 0.644833820
0.475654540 0.869548490 0.858769970
0.502119840 0.663075300 0.642166050
0.248522970 0.871540830 0.860404610
0.222673550 0.180196640 0.475861380
0.532531240 0.345545280 0.022162840
0.455602300 0.184012580 0.464949640
0.295608470 0.351642460 0.036594850
0.339774040 0.101481680 0.036477270
0.411456230 0.434614830 0.466020300
0.576644770 0.092043560 0.052442770
0.173884060 0.435572980 0.446458640
0.321118810 0.259044830 0.280162130
0.428961120 0.276578640 0.221981060
0.543880410 0.267951070 0.266720820
0.205168920 0.268102480 0.233494850
0.213301970 0.030636440 0.227762930
0.539377250 0.505946290 0.278758180
0.433539640 0.027464920 0.223161570
0.317863900 0.507604930 0.279597940
0.222551800 0.180203570 0.975593270
0.528282300 0.354667990 0.526996790
0.455181470 0.182220510 0.965514610
0.295736930 0.352267230 0.536895860
0.340088850 0.101692110 0.536090790
0.411804560 0.434181090 0.967016240
0.576204480 0.097808000 0.555581270
0.173977960 0.435879360 0.946038280
0.321607300 0.259100380 0.779770850
0.429989100 0.276267170 0.723424800
0.546431610 0.266285270 0.767097050
0.205379230 0.268260140 0.733044200
0.213454370 0.030833600 0.727348840
0.538187860 0.503702340 0.774192560
0.432947650 0.027585650 0.723177700
0.317837210 0.507311220 0.779326390
0.222482750 0.680188500 0.476154920
0.527239810 0.853032890 0.028518130
0.455001650 0.684031480 0.466086550
0.295334430 0.851961930 0.037088900
0.339379230 0.600332160 0.036139600
0.411237450 0.935114750 0.466234880
0.571673870 0.600485540 0.050389710
0.173582210 0.936055010 0.446172080
0.320711370 0.758881510 0.280570610
0.428356130 0.776498470 0.224172310
0.544797010 0.765582030 0.270747440
0.204812050 0.767838180 0.233703180
0.213386580 0.530583860 0.228054700
0.538834940 0.003419250 0.274678460
0.433150520 0.527279270 0.223035390
0.317759050 0.007814910 0.279491010
0.222230420 0.680471310 0.976100820
0.528117450 0.854463550 0.527209490
0.453901870 0.684052910 0.965957050
0.295360880 0.852179810 0.536821670
0.340101980 0.601443790 0.537062520
0.410662770 0.934490020 0.966301380
0.576436290 0.600015790 0.556169330
0.173602770 0.936218370 0.945509390
0.321168780 0.759111710 0.780175210
0.429093720 0.776396000 0.722367120
0.545046570 0.766586070 0.769694900
0.205144810 0.767950990 0.733534960
0.213414100 0.530769030 0.727632650
0.537390610 0.004031720 0.775326480
0.433489660 0.527542050 0.723847680
0.317720250 0.007741450 0.779222350
0.670352330 0.394024840 0.160684450
0.856580800 0.459057800 0.523710740
0.828647450 0.304576370 0.554129160
0.821569330 0.558087200 0.638622320
0.936521710 0.465444130 0.550871800
0.840817050 0.531509740 0.347572050
0.829297190 0.220213720 0.455426080
0.824969820 0.233822370 0.687538600
0.775123740 0.562436130 0.623423050
0.829522010 0.521498930 0.743676390
0.838044130 0.656848880 0.619063630
0.948328680 0.419358630 0.651346470
0.959974160 0.416060110 0.480676880
0.952047150 0.565047510 0.538209440
0.853728280 0.632990260 0.330986850
0.864171640 0.484654260 0.275361450
0.795051880 0.527338140 0.324926770
0.865623310 0.151783190 0.468123880
0.789759560 0.162424230 0.460712770
0.831765560 0.275448780 0.355234880
0.824446160 0.299119360 0.760890070
0.785249160 0.176624230 0.700975110
0.860995400 0.165915110 0.712585030
0.690069640 0.312767800 0.181051310
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
----------------------------------------------------------------------------------------
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= 492
number of dos NEDOS = 301 number of ions NIONS = 120
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 65 1 1 5 16
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 = (CH3)3-Si- O-ZrO2 surface, + DMA+H (test
POSCAR = (CH3)3-Si- O-ZrO2 surface, + DMA+H (test
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 = 20; 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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 819.0000 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 = 0.0010 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. = 20.92 141.20
Fermi-wavevector in a.u.,A,eV,Ry = 1.126925 2.129579 17.278847 1.269959
Thomas-Fermi vector in A = 2.263609
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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)
0.17060758 0.11347421 0.35791921
0.58482124 0.42347494 0.14439279
0.38693557 0.12234678 0.36221944
0.36463081 0.41325079 0.13953987
0.27484513 0.16501341 0.14461270
0.47744253 0.37155164 0.35507917
0.50437184 0.16347462 0.13900318
0.24871473 0.37139282 0.36073489
0.17064376 0.11359686 0.85716487
0.58094930 0.42216815 0.64351434
0.38637942 0.12161629 0.86303736
0.36539761 0.41380881 0.63927871
0.27518309 0.16524842 0.64428217
0.47756184 0.36877166 0.86126188
0.50219335 0.16379374 0.64156558
0.24872174 0.37154398 0.86013675
0.17051992 0.61298214 0.35827186
0.58066950 0.91775148 0.14512221
0.38622986 0.62117207 0.36369202
0.36448277 0.91408068 0.14002100
0.27482990 0.66497548 0.14463179
0.47606822 0.87059219 0.35749729
0.50200218 0.66054222 0.14339904
0.24837994 0.87133049 0.36048090
0.17053549 0.61324586 0.85774171
0.58009673 0.92141430 0.64543823
0.38636098 0.62086518 0.86297838
0.36453390 0.91429634 0.63894103
0.27496361 0.66504843 0.64483382
0.47565454 0.86954849 0.85876997
0.50211984 0.66307530 0.64216605
0.24852297 0.87154083 0.86040461
0.22267355 0.18019664 0.47586138
0.53253124 0.34554528 0.02216284
0.45560230 0.18401258 0.46494964
0.29560847 0.35164246 0.03659485
0.33977404 0.10148168 0.03647727
0.41145623 0.43461483 0.46602030
0.57664477 0.09204356 0.05244277
0.17388406 0.43557298 0.44645864
0.32111881 0.25904483 0.28016213
0.42896112 0.27657864 0.22198106
0.54388041 0.26795107 0.26672082
0.20516892 0.26810248 0.23349485
0.21330197 0.03063644 0.22776293
0.53937725 0.50594629 0.27875818
0.43353964 0.02746492 0.22316157
0.31786390 0.50760493 0.27959794
0.22255180 0.18020357 0.97559327
0.52828230 0.35466799 0.52699679
0.45518147 0.18222051 0.96551461
0.29573693 0.35226723 0.53689586
0.34008885 0.10169211 0.53609079
0.41180456 0.43418109 0.96701624
0.57620448 0.09780800 0.55558127
0.17397796 0.43587936 0.94603828
0.32160730 0.25910038 0.77977085
0.42998910 0.27626717 0.72342480
0.54643161 0.26628527 0.76709705
0.20537923 0.26826014 0.73304420
0.21345437 0.03083360 0.72734884
0.53818786 0.50370234 0.77419256
0.43294765 0.02758565 0.72317770
0.31783721 0.50731122 0.77932639
0.22248275 0.68018850 0.47615492
0.52723981 0.85303289 0.02851813
0.45500165 0.68403148 0.46608655
0.29533443 0.85196193 0.03708890
0.33937923 0.60033216 0.03613960
0.41123745 0.93511475 0.46623488
0.57167387 0.60048554 0.05038971
0.17358221 0.93605501 0.44617208
0.32071137 0.75888151 0.28057061
0.42835613 0.77649847 0.22417231
0.54479701 0.76558203 0.27074744
0.20481205 0.76783818 0.23370318
0.21338658 0.53058386 0.22805470
0.53883494 0.00341925 0.27467846
0.43315052 0.52727927 0.22303539
0.31775905 0.00781491 0.27949101
0.22223042 0.68047131 0.97610082
0.52811745 0.85446355 0.52720949
0.45390187 0.68405291 0.96595705
0.29536088 0.85217981 0.53682167
0.34010198 0.60144379 0.53706252
0.41066277 0.93449002 0.96630138
0.57643629 0.60001579 0.55616933
0.17360277 0.93621837 0.94550939
0.32116878 0.75911171 0.78017521
0.42909372 0.77639600 0.72236712
0.54504657 0.76658607 0.76969490
0.20514481 0.76795099 0.73353496
0.21341410 0.53076903 0.72763265
0.53739061 0.00403172 0.77532648
0.43348966 0.52754205 0.72384768
0.31772025 0.00774145 0.77922235
0.67035233 0.39402484 0.16068445
0.85658080 0.45905780 0.52371074
0.82864745 0.30457637 0.55412916
0.82156933 0.55808720 0.63862232
0.93652171 0.46544413 0.55087180
0.84081705 0.53150974 0.34757205
0.82929719 0.22021372 0.45542608
0.82496982 0.23382237 0.68753860
0.77512374 0.56243613 0.62342305
0.82952201 0.52149893 0.74367639
0.83804413 0.65684888 0.61906363
0.94832868 0.41935863 0.65134647
0.95997416 0.41606011 0.48067688
0.95204715 0.56504751 0.53820944
0.85372828 0.63299026 0.33098685
0.86417164 0.48465426 0.27536145
0.79505188 0.52733814 0.32492677
0.86562331 0.15178319 0.46812388
0.78975956 0.16242423 0.46071277
0.83176556 0.27544878 0.35523488
0.82444616 0.29911936 0.76089007
0.78524916 0.17662423 0.70097511
0.86099540 0.16591511 0.71258503
0.69006964 0.31276780 0.18105131
position of ions in cartesian coordinates (Angst):
4.00245724 1.78847614 3.62137426
13.71991799 4.71681965 1.46094515
9.07751621 1.88939709 3.66488336
8.55424610 4.60069340 1.41184401
6.44787225 1.98315427 1.46317017
11.20081130 4.51377306 3.59263915
11.83257345 1.95765920 1.40641386
5.83485254 4.52138659 3.64986290
4.00330602 2.61013963 8.67266890
13.62908220 5.52315847 6.51098406
9.06446892 2.70461954 8.73208589
8.57223524 5.42777267 6.46812857
6.45580080 2.80670272 6.51875285
11.20361032 5.31613133 8.71412185
11.78146603 2.78685106 6.49126679
5.83501699 5.34360833 8.70273794
4.00040073 7.07289047 3.62494233
13.62251808 9.94651502 1.46832531
9.06096024 7.16843067 3.67978271
8.55077307 9.89930264 1.41671202
6.44751495 7.27182441 1.46336332
11.16856996 9.79663740 3.61710534
11.77698118 7.22290336 1.45089053
5.82699836 9.80934990 3.64729307
4.00076601 7.89641459 8.67850528
13.60908089 10.80738554 6.53044969
9.06403632 7.98561733 8.73148914
8.55197258 10.72141492 6.46471197
6.45065179 8.09453368 6.52433436
11.15886502 10.60929397 8.68890906
11.77974149 8.06927805 6.49734225
5.83035385 10.63305516 8.70544811
5.22392594 2.68807525 4.81469591
12.49319354 3.69162384 0.22424038
10.68843907 2.71051027 4.70429251
6.93498062 3.77983514 0.37026134
7.97110577 1.13342119 0.36907169
9.65277138 5.36316024 4.71512530
13.52809784 1.05981869 0.53060828
4.07932353 5.34115169 4.51720328
7.53345370 3.20056250 2.83463949
10.06343645 3.29043276 2.24597193
12.75944530 3.27268651 2.69864228
4.81326697 3.21969085 2.36246677
5.00406848 0.69833732 2.30447204
12.65380107 5.80999891 2.82043453
10.17084863 0.65722772 2.25791615
7.45709345 5.82892404 2.82893110
5.22106968 3.50931362 9.87091014
12.39351332 4.61767343 5.33207651
10.67856639 3.51408760 9.76893573
6.93799429 4.60854426 5.43223385
7.97849122 1.95661769 5.42408827
9.66094321 6.18181427 9.78412901
13.51776862 1.94755824 5.62129010
4.08152642 6.16530749 9.57187707
7.54491369 4.02211278 7.88960751
10.08755289 4.11111600 7.31950641
12.81929650 4.07728939 7.76137586
4.81820084 4.04222370 7.41683410
5.00764379 1.52134808 7.35920928
12.62589796 6.60036557 7.83316719
10.15696053 1.48013694 7.31700629
7.45646730 6.64697656 7.88511053
5.21944976 7.97751149 4.81766590
12.36905649 9.07031147 0.28854227
10.67434781 8.00161838 4.71579560
6.92855163 9.07306635 0.37526007
7.96184352 6.40974661 0.36565519
9.64763880 10.65784103 4.71729638
13.41148042 6.43478502 0.50983572
4.07224212 10.63481976 4.51430391
7.52389515 8.48854611 2.83877243
10.04924338 8.58222540 2.26814267
12.78094875 8.54328320 2.73938303
4.80489479 8.50627739 2.36457462
5.00605343 5.98730057 2.30742413
12.64107847 0.48752384 2.77915652
10.16171986 5.94409656 2.25663948
7.45463367 0.54192952 2.82784920
5.21353010 8.80201980 9.87604546
12.38964594 9.90490035 5.33422858
10.64854695 8.82323790 9.77341228
6.92917215 9.89653761 5.43148321
7.97879925 7.24462770 5.43392010
9.63415680 11.47294749 9.77689616
13.52320689 7.26091873 5.62724001
4.07272446 11.45706448 9.56652584
7.53462600 9.31193708 7.89369877
10.06654725 9.39978078 7.30880496
12.78680343 9.37378009 7.78766052
4.81270135 9.32879991 7.42179953
5.00669905 6.81017142 7.36208082
12.60719446 1.31667305 7.84464003
10.16967609 6.76981666 7.32378505
7.45372342 1.36231661 7.88405787
15.72647907 4.43206478 1.62578178
20.09540270 5.71651751 5.29882874
19.44008575 4.13238448 5.60659787
19.27403291 6.95288243 6.46148731
21.97081805 5.82870398 5.57364037
19.72558481 6.19348685 3.51668321
19.45532866 3.07779961 4.60793453
19.35380848 3.60316290 6.95641508
18.18441844 6.97391015 6.30770332
19.46060295 6.73847481 7.52440904
19.66053205 7.96545232 6.26359534
22.24780980 5.50630898 6.59022840
22.52101299 5.19097079 4.86341843
22.33504518 6.86150957 5.44552447
20.02848252 7.23970293 3.34887658
20.27348396 5.57918857 2.78606691
18.65193301 6.11214836 3.28756158
20.30754017 2.37480115 4.73640901
18.52777507 2.47518491 4.66142448
19.51323667 3.49744518 3.59421461
19.34152340 4.41441164 7.69857454
18.42196100 3.02019542 7.09236373
20.19896930 2.92599104 7.20983120
16.18904756 3.60598836 1.83185070
--------------------------------------------------------------------------------------------------------
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 518984. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23539. kBytes
fftplans : 23489. kBytes
grid : 71020. kBytes
one-center: 1866. kBytes
wavefun : 369070. 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 819.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2338
Maximum index for augmentation-charges 1316 (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 : 4312
total energy-change (2. order) : 0.7882182E+04 (-0.3759902E+05)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 198432.30957845
-Hartree energ DENC = -262496.16388454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3510.33609840
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.02521223
eigenvalues EBANDS = -4265.24458942
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7882.18161635 eV
energy without entropy = 7882.20682858 energy(sigma->0) = 7882.19002043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4868
total energy-change (2. order) :-0.8184942E+04 (-0.7956926E+04)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 198432.30957845
-Hartree energ DENC = -262496.16388454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3510.33609840
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.04607470
eigenvalues EBANDS = -12450.16564220
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -302.76029891 eV
energy without entropy = -302.71422420 energy(sigma->0) = -302.74494067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------