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 0.169 0.115 0.355- 33 1.93 72 1.95 45 1.98 44 2.07 24 3.14 5 3.27 8 3.29
2 0.584 0.424 0.142- 71 2.00 34 2.02 97 2.02 46 2.04 43 2.13 23 3.20 6 3.32 7 3.36
3 0.385 0.124 0.360- 35 2.08 53 2.08 47 2.17 70 2.17 41 2.18 42 2.23 80 2.27 28 3.35
6 3.39 22 3.40 5 3.42 20 3.45
4 0.363 0.414 0.137- 54 2.07 36 2.10 42 2.16 69 2.18 48 2.18 41 2.25 79 2.26 27 3.33
5 3.37 21 3.41 6 3.46 19 3.46
5 0.273 0.166 0.142- 37 2.06 49 2.11 45 2.11 41 2.13 36 2.16 80 2.22 44 2.24 1 3.27
4 3.37 20 3.39 16 3.40 8 3.40 3 3.42
6 0.477 0.372 0.356- 50 2.08 38 2.09 46 2.11 42 2.17 35 2.17 43 2.19 79 2.24 2 3.32
15 3.38 3 3.39 19 3.43 7 3.43 4 3.46
7 0.502 0.164 0.137- 43 2.06 51 2.10 39 2.10 78 2.17 34 2.21 47 2.27 42 2.35 18 3.15
2 3.36 14 3.38 6 3.43
8 0.247 0.373 0.358- 44 2.09 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 3.40
9 0.169 0.115 0.855- 49 1.93 88 1.95 61 1.98 60 2.07 32 3.14 13 3.27 16 3.29
10 0.584 0.424 0.639- 87 1.99 50 2.01 98 2.03 62 2.06 59 2.13 31 3.20 14 3.33 15 3.35
11 0.385 0.124 0.860- 37 2.08 51 2.08 63 2.17 86 2.17 57 2.18 58 2.23 96 2.27 20 3.35
30 3.40 14 3.40 13 3.43 28 3.46
12 0.364 0.414 0.637- 38 2.06 52 2.10 58 2.16 64 2.18 85 2.18 57 2.24 95 2.27 19 3.33
13 3.37 29 3.41 27 3.46 14 3.47
13 0.273 0.166 0.642- 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 3.43
14 0.477 0.372 0.856- 34 2.08 54 2.10 62 2.11 58 2.17 51 2.17 59 2.20 95 2.24 10 3.33
7 3.38 11 3.40 15 3.43 27 3.43 12 3.47
15 0.501 0.165 0.637- 59 2.06 55 2.10 35 2.10 94 2.18 50 2.21 63 2.26 58 2.34 26 3.15
10 3.35 6 3.38 14 3.43
16 0.247 0.373 0.858- 60 2.09 36 2.10 56 2.12 93 2.15 64 2.24 49 2.26 57 2.30 25 3.14
9 3.29 5 3.40 13 3.40
17 0.169 0.614 0.356- 65 1.93 40 1.95 77 1.98 76 2.07 8 3.14 21 3.27 24 3.29
18 0.579 0.919 0.144- 66 1.93 39 1.93 78 1.98 75 2.08 7 3.15 22 3.27 23 3.29
19 0.384 0.622 0.361- 85 2.07 67 2.08 38 2.17 79 2.18 73 2.20 74 2.23 48 2.25 12 3.33
22 3.37 21 3.42 6 3.43 4 3.46
20 0.363 0.916 0.138- 86 2.06 68 2.10 80 2.16 74 2.17 37 2.17 73 2.25 47 2.26 11 3.35
21 3.37 5 3.39 22 3.43 3 3.45
21 0.273 0.666 0.143- 69 2.06 77 2.11 81 2.11 73 2.12 68 2.16 48 2.23 76 2.24 17 3.27
20 3.37 24 3.40 32 3.41 4 3.41 19 3.42
22 0.474 0.871 0.357- 70 2.06 82 2.11 78 2.12 74 2.14 67 2.15 75 2.22 47 2.23 18 3.27
19 3.37 3 3.40 23 3.42 20 3.43 31 3.43
23 0.500 0.662 0.142- 71 2.04 75 2.10 83 2.12 46 2.17 79 2.20 66 2.26 74 2.34 2 3.20
18 3.29 22 3.42 30 3.43
24 0.246 0.873 0.358- 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 0.169 0.614 0.856- 81 1.93 56 1.95 93 1.98 92 2.07 16 3.14 29 3.27 32 3.29
26 0.578 0.920 0.644- 55 1.93 82 1.94 94 1.98 91 2.08 15 3.15 30 3.27 31 3.30
27 0.384 0.622 0.862- 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 3.43 14 3.43 12 3.46
28 0.363 0.916 0.638- 70 2.07 84 2.10 96 2.16 90 2.17 53 2.17 89 2.25 63 2.26 3 3.35
29 3.37 13 3.39 30 3.43 11 3.46
29 0.273 0.666 0.643- 85 2.06 93 2.11 65 2.11 89 2.12 84 2.16 64 2.23 92 2.24 25 3.27
28 3.37 32 3.40 24 3.41 12 3.41 27 3.43
30 0.474 0.872 0.857- 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 0.500 0.662 0.642- 87 2.04 91 2.10 67 2.12 62 2.17 95 2.19 82 2.25 90 2.35 10 3.20
26 3.30 30 3.42 22 3.43
32 0.246 0.873 0.858- 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 0.221 0.181 0.474- 1 1.93 13 2.11 8 2.26
34 0.531 0.347 0.020- 2 2.02 14 2.08 7 2.21
35 0.453 0.185 0.462- 3 2.08 15 2.10 6 2.17
36 0.294 0.353 0.034- 16 2.10 4 2.10 5 2.16
37 0.338 0.103 0.034- 5 2.06 11 2.08 20 2.17
38 0.410 0.436 0.465- 12 2.06 6 2.09 19 2.17
39 0.574 0.093 0.050- 18 1.93 7 2.10
40 0.172 0.437 0.444- 17 1.95 8 2.12
41 0.319 0.260 0.278- 5 2.13 3 2.18 4 2.25 8 2.30
42 0.427 0.278 0.220- 4 2.16 6 2.17 3 2.23 7 2.35
43 0.542 0.268 0.263- 7 2.06 2 2.13 6 2.19
44 0.203 0.269 0.231- 1 2.07 8 2.09 5 2.24
45 0.211 0.032 0.226- 1 1.98 5 2.11 24 2.15
46 0.539 0.507 0.276- 2 2.04 6 2.11 23 2.17
47 0.431 0.029 0.221- 3 2.17 22 2.23 20 2.26 7 2.27
48 0.316 0.508 0.277- 4 2.18 21 2.23 8 2.24 19 2.25
49 0.221 0.182 0.973- 9 1.93 5 2.11 16 2.26
50 0.530 0.347 0.520- 10 2.01 6 2.08 15 2.21
51 0.454 0.185 0.962- 11 2.08 7 2.10 14 2.17
52 0.294 0.353 0.535- 12 2.10 8 2.10 13 2.16
53 0.338 0.103 0.534- 13 2.06 3 2.08 28 2.17
54 0.411 0.436 0.965- 4 2.07 14 2.10 27 2.17
55 0.572 0.093 0.548- 26 1.93 15 2.10
56 0.172 0.437 0.944- 25 1.95 16 2.12
57 0.320 0.260 0.778- 13 2.13 11 2.18 12 2.24 16 2.30
58 0.428 0.278 0.721- 12 2.16 14 2.17 11 2.23 15 2.34
59 0.543 0.268 0.762- 15 2.06 10 2.13 14 2.20
60 0.204 0.269 0.731- 9 2.07 16 2.09 13 2.24
61 0.211 0.032 0.725- 9 1.98 13 2.11 32 2.15
62 0.540 0.507 0.776- 10 2.06 14 2.11 31 2.17
63 0.431 0.029 0.721- 11 2.17 30 2.23 28 2.26 15 2.26
64 0.316 0.509 0.777- 12 2.18 29 2.23 16 2.24 27 2.25
65 0.220 0.682 0.474- 17 1.93 29 2.11 24 2.26
66 0.525 0.855 0.028- 18 1.93 30 2.11 23 2.26
67 0.452 0.686 0.465- 19 2.08 31 2.12 22 2.15
68 0.294 0.853 0.035- 20 2.10 32 2.10 21 2.16
69 0.338 0.602 0.034- 21 2.06 27 2.07 4 2.18
70 0.409 0.937 0.465- 22 2.06 28 2.07 3 2.17
71 0.570 0.603 0.050- 2 2.00 23 2.04
72 0.172 0.937 0.444- 1 1.95 24 2.12
73 0.319 0.760 0.278- 21 2.12 19 2.20 20 2.25 24 2.30
74 0.426 0.778 0.222- 22 2.14 20 2.17 19 2.23 23 2.34
75 0.543 0.767 0.270- 18 2.08 23 2.10 22 2.22
76 0.203 0.769 0.232- 17 2.07 24 2.09 21 2.24
77 0.212 0.532 0.226- 17 1.98 21 2.11 8 2.15
78 0.537 0.005 0.274- 18 1.98 22 2.12 7 2.17
79 0.432 0.528 0.222- 19 2.18 23 2.20 6 2.24 4 2.26
80 0.316 0.009 0.277- 20 2.16 5 2.22 24 2.24 3 2.27
81 0.220 0.682 0.974- 25 1.93 21 2.11 32 2.26
82 0.525 0.853 0.528- 26 1.94 22 2.11 31 2.25
83 0.452 0.686 0.965- 27 2.08 23 2.12 30 2.16
84 0.294 0.853 0.535- 28 2.10 24 2.10 29 2.16
85 0.338 0.602 0.535- 29 2.06 19 2.07 12 2.18
86 0.409 0.937 0.964- 20 2.06 30 2.07 11 2.17
87 0.569 0.601 0.547- 10 1.99 31 2.04
88 0.172 0.938 0.944- 9 1.95 32 2.12
89 0.319 0.760 0.778- 29 2.12 27 2.20 28 2.25 32 2.30
90 0.426 0.778 0.722- 30 2.14 28 2.17 27 2.23 31 2.35
91 0.543 0.767 0.769- 26 2.08 31 2.10 30 2.22
92 0.203 0.769 0.732- 25 2.07 32 2.09 29 2.24
93 0.212 0.532 0.726- 25 1.98 29 2.11 16 2.15
94 0.537 0.005 0.774- 26 1.98 30 2.12 15 2.18
95 0.432 0.528 0.722- 27 2.18 31 2.19 14 2.24 12 2.27
96 0.316 0.009 0.777- 28 2.16 13 2.22 32 2.24 11 2.27
97 0.669 0.397 0.159- 121 0.97 2 2.02
98 0.669 0.397 0.635- 122 0.97 10 2.03
99 0.858 0.408 0.610- 100 1.75 101 1.88 103 1.88 102 1.90
100 0.846 0.378 0.449- 105 1.45 104 1.45 99 1.75
101 0.812 0.301 0.729- 107 1.10 106 1.10 108 1.10 99 1.88
102 0.935 0.379 0.663- 110 1.10 109 1.10 111 1.10 99 1.90
103 0.840 0.581 0.615- 114 1.10 113 1.10 112 1.10 99 1.88
104 0.864 0.467 0.334- 117 1.10 116 1.11 115 1.11 100 1.45
105 0.838 0.250 0.420- 118 1.10 119 1.11 120 1.11 100 1.45
106 0.766 0.316 0.708- 101 1.10
107 0.821 0.198 0.732- 101 1.10
108 0.820 0.322 0.830- 101 1.10
109 0.946 0.278 0.668- 102 1.10
110 0.965 0.436 0.595- 102 1.10
111 0.942 0.404 0.762- 102 1.10
112 0.841 0.599 0.718- 103 1.10
113 0.870 0.649 0.558- 103 1.10
114 0.797 0.603 0.576- 103 1.10
115 0.906 0.440 0.294- 104 1.11
116 0.833 0.472 0.254- 104 1.11
117 0.869 0.565 0.358- 104 1.10
118 0.822 0.185 0.507- 105 1.10
119 0.805 0.251 0.341- 105 1.11
120 0.877 0.209 0.385- 105 1.11
121 0.693 0.330 0.137- 97 0.97
122 0.693 0.404 0.556- 98 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)
0.168738230 0.114852200 0.355483740
0.583805210 0.424184570 0.141640800
0.384717850 0.123725660 0.359618150
0.363473950 0.414362690 0.137002600
0.273066920 0.166341400 0.142212550
0.476645470 0.371882140 0.355637680
0.501861760 0.164262480 0.136855210
0.246988770 0.372573220 0.358292570
0.168660930 0.114981670 0.855087080
0.583731500 0.423524570 0.638876500
0.384938110 0.124141540 0.860130950
0.363571510 0.414385100 0.637417670
0.273212690 0.166321950 0.642358470
0.477433200 0.372168720 0.856028370
0.501406720 0.164863370 0.636881100
0.247026180 0.372593660 0.858220900
0.168645030 0.614122370 0.356109160
0.578612750 0.919130140 0.144164340
0.384259760 0.622119690 0.361406540
0.362591020 0.915564740 0.137542040
0.272998610 0.666154310 0.142665120
0.473973450 0.871417730 0.356936600
0.499728090 0.661911850 0.142305470
0.246459370 0.872521040 0.358360420
0.168650780 0.614119480 0.855838050
0.578497440 0.920484530 0.643718510
0.384487220 0.622137340 0.861513640
0.362573940 0.915601080 0.637763930
0.273117570 0.666168020 0.642879070
0.474031610 0.871658770 0.856580010
0.500029070 0.661619260 0.642274730
0.246485650 0.872620260 0.858311410
0.220810570 0.181488110 0.473555660
0.530997620 0.347243050 0.020245820
0.453009020 0.185074880 0.462313960
0.294031490 0.353189710 0.034280370
0.338171430 0.103400520 0.034199690
0.410206510 0.436152840 0.464691450
0.573893140 0.092678080 0.050384100
0.172163030 0.436685670 0.444205900
0.319353700 0.260334840 0.277600160
0.427453630 0.277739230 0.220141220
0.542276640 0.268418880 0.262741300
0.203482930 0.269394440 0.231154570
0.211436230 0.031966980 0.225534880
0.538653560 0.506618950 0.276471950
0.431490980 0.028548080 0.221070490
0.316113510 0.508419720 0.277165600
0.220646070 0.181581470 0.973478040
0.529946790 0.347488010 0.519764410
0.453735880 0.184925000 0.962198790
0.294146290 0.353103370 0.534545780
0.337958620 0.103008010 0.533935330
0.410632650 0.436149020 0.964718320
0.572237440 0.092597470 0.547897130
0.172203130 0.436843440 0.944135420
0.319552010 0.260379480 0.777822860
0.427700010 0.278199590 0.720801890
0.542866850 0.268484930 0.762316090
0.203598050 0.269488130 0.731020790
0.211475090 0.031983130 0.725347620
0.539547490 0.506603990 0.776247970
0.431389670 0.028945950 0.721082930
0.316327620 0.508501980 0.777346910
0.220389110 0.681604740 0.474261410
0.524899240 0.854582410 0.027946810
0.451661770 0.686147900 0.464799230
0.293541120 0.853222730 0.034575400
0.337780940 0.601873030 0.034388010
0.409128430 0.936981100 0.464572890
0.569628050 0.602985960 0.049976330
0.171808980 0.937470520 0.444019660
0.318733250 0.760082970 0.278178370
0.426330190 0.777926430 0.222307740
0.542553910 0.766571790 0.269974720
0.202956860 0.768941140 0.231582230
0.211594450 0.531751420 0.225919290
0.536729150 0.004542830 0.273606740
0.431780900 0.528405370 0.221704650
0.315791670 0.008942800 0.277041730
0.220222800 0.681761390 0.974315870
0.525325500 0.853380280 0.527640780
0.451937740 0.686278230 0.964644880
0.293636630 0.853044270 0.534564900
0.337803670 0.601790340 0.534650480
0.409124970 0.937088700 0.964455710
0.568502000 0.601075330 0.546947050
0.171727600 0.937725440 0.943744010
0.318819990 0.760117980 0.778447250
0.426378580 0.778053480 0.722305260
0.542664920 0.767023350 0.769470210
0.203101450 0.768933940 0.731501970
0.211753160 0.531737210 0.725980200
0.536711420 0.005207000 0.773537030
0.432276590 0.528468370 0.721991230
0.315825170 0.009163300 0.777234980
0.668751700 0.396644320 0.159288540
0.669338170 0.397474150 0.634941210
0.857936970 0.408406010 0.610246570
0.846220520 0.378288490 0.449253800
0.811753120 0.300533660 0.729204920
0.935064740 0.379445270 0.663214570
0.839800840 0.581088970 0.614744160
0.864420570 0.467415110 0.334176850
0.837721760 0.250013750 0.419712820
0.765982920 0.316179790 0.708321040
0.821412160 0.198310020 0.731666540
0.819519410 0.321784270 0.829522150
0.946341300 0.277715430 0.667699580
0.965029130 0.436073910 0.594531030
0.942402410 0.404323290 0.762259650
0.840504470 0.598686020 0.717792460
0.869809590 0.648870130 0.558323390
0.796559420 0.603348670 0.576144450
0.905926930 0.439951520 0.294264630
0.832760340 0.471767150 0.253537330
0.868927370 0.564662210 0.357855330
0.822424750 0.185234950 0.507281360
0.805442890 0.250500720 0.340915480
0.877415850 0.208515060 0.384938060
0.693163600 0.329544880 0.136807270
0.692582490 0.403879790 0.555849160
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)
0.16873823 0.11485220 0.35548374
0.58380521 0.42418457 0.14164080
0.38471785 0.12372566 0.35961815
0.36347395 0.41436269 0.13700260
0.27306692 0.16634140 0.14221255
0.47664547 0.37188214 0.35563768
0.50186176 0.16426248 0.13685521
0.24698877 0.37257322 0.35829257
0.16866093 0.11498167 0.85508708
0.58373150 0.42352457 0.63887650
0.38493811 0.12414154 0.86013095
0.36357151 0.41438510 0.63741767
0.27321269 0.16632195 0.64235847
0.47743320 0.37216872 0.85602837
0.50140672 0.16486337 0.63688110
0.24702618 0.37259366 0.85822090
0.16864503 0.61412237 0.35610916
0.57861275 0.91913014 0.14416434
0.38425976 0.62211969 0.36140654
0.36259102 0.91556474 0.13754204
0.27299861 0.66615431 0.14266512
0.47397345 0.87141773 0.35693660
0.49972809 0.66191185 0.14230547
0.24645937 0.87252104 0.35836042
0.16865078 0.61411948 0.85583805
0.57849744 0.92048453 0.64371851
0.38448722 0.62213734 0.86151364
0.36257394 0.91560108 0.63776393
0.27311757 0.66616802 0.64287907
0.47403161 0.87165877 0.85658001
0.50002907 0.66161926 0.64227473
0.24648565 0.87262026 0.85831141
0.22081057 0.18148811 0.47355566
0.53099762 0.34724305 0.02024582
0.45300902 0.18507488 0.46231396
0.29403149 0.35318971 0.03428037
0.33817143 0.10340052 0.03419969
0.41020651 0.43615284 0.46469145
0.57389314 0.09267808 0.05038410
0.17216303 0.43668567 0.44420590
0.31935370 0.26033484 0.27760016
0.42745363 0.27773923 0.22014122
0.54227664 0.26841888 0.26274130
0.20348293 0.26939444 0.23115457
0.21143623 0.03196698 0.22553488
0.53865356 0.50661895 0.27647195
0.43149098 0.02854808 0.22107049
0.31611351 0.50841972 0.27716560
0.22064607 0.18158147 0.97347804
0.52994679 0.34748801 0.51976441
0.45373588 0.18492500 0.96219879
0.29414629 0.35310337 0.53454578
0.33795862 0.10300801 0.53393533
0.41063265 0.43614902 0.96471832
0.57223744 0.09259747 0.54789713
0.17220313 0.43684344 0.94413542
0.31955201 0.26037948 0.77782286
0.42770001 0.27819959 0.72080189
0.54286685 0.26848493 0.76231609
0.20359805 0.26948813 0.73102079
0.21147509 0.03198313 0.72534762
0.53954749 0.50660399 0.77624797
0.43138967 0.02894595 0.72108293
0.31632762 0.50850198 0.77734691
0.22038911 0.68160474 0.47426141
0.52489924 0.85458241 0.02794681
0.45166177 0.68614790 0.46479923
0.29354112 0.85322273 0.03457540
0.33778094 0.60187303 0.03438801
0.40912843 0.93698110 0.46457289
0.56962805 0.60298596 0.04997633
0.17180898 0.93747052 0.44401966
0.31873325 0.76008297 0.27817837
0.42633019 0.77792643 0.22230774
0.54255391 0.76657179 0.26997472
0.20295686 0.76894114 0.23158223
0.21159445 0.53175142 0.22591929
0.53672915 0.00454283 0.27360674
0.43178090 0.52840537 0.22170465
0.31579167 0.00894280 0.27704173
0.22022280 0.68176139 0.97431587
0.52532550 0.85338028 0.52764078
0.45193774 0.68627823 0.96464488
0.29363663 0.85304427 0.53456490
0.33780367 0.60179034 0.53465048
0.40912497 0.93708870 0.96445571
0.56850200 0.60107533 0.54694705
0.17172760 0.93772544 0.94374401
0.31881999 0.76011798 0.77844725
0.42637858 0.77805348 0.72230526
0.54266492 0.76702335 0.76947021
0.20310145 0.76893394 0.73150197
0.21175316 0.53173721 0.72598020
0.53671142 0.00520700 0.77353703
0.43227659 0.52846837 0.72199123
0.31582517 0.00916330 0.77723498
0.66875170 0.39664432 0.15928854
0.66933817 0.39747415 0.63494121
0.85793697 0.40840601 0.61024657
0.84622052 0.37828849 0.44925380
0.81175312 0.30053366 0.72920492
0.93506474 0.37944527 0.66321457
0.83980084 0.58108897 0.61474416
0.86442057 0.46741511 0.33417685
0.83772176 0.25001375 0.41971282
0.76598292 0.31617979 0.70832104
0.82141216 0.19831002 0.73166654
0.81951941 0.32178427 0.82952215
0.94634130 0.27771543 0.66769958
0.96502913 0.43607391 0.59453103
0.94240241 0.40432329 0.76225965
0.84050447 0.59868602 0.71779246
0.86980959 0.64887013 0.55832339
0.79655942 0.60334867 0.57614445
0.90592693 0.43995152 0.29426463
0.83276034 0.47176715 0.25353733
0.86892737 0.56466221 0.35785533
0.82242475 0.18523495 0.50728136
0.80544289 0.25050072 0.34091548
0.87741585 0.20851506 0.38493806
0.69316360 0.32954488 0.13680727
0.69258249 0.40387979 0.55584916
position of ions in cartesian coordinates (Angst):
3.95860225 1.79905064 3.59673253
13.69608190 4.71980407 1.43310092
9.02548846 1.89970852 3.63856389
8.52710614 4.60828590 1.38617229
6.40615540 1.99325790 1.43888580
11.18211226 4.51818686 3.59829008
11.77368693 1.96246368 1.38468102
5.79436148 4.52985971 3.62515187
3.95678879 2.62137401 8.65164612
13.69435266 5.52988584 6.46405907
9.03065576 2.72655599 8.70267926
8.52939490 5.43081062 6.44929884
6.40957517 2.81489756 6.49928913
11.20059242 5.34346594 8.66116996
11.76301168 2.79046811 6.44386990
5.79523912 5.35156378 8.68335365
3.95641578 7.08139814 3.60306044
13.57426669 9.95952462 1.45863373
9.01474165 7.17469914 3.65665856
8.50639258 9.91092769 1.39163026
6.40455285 7.28106251 1.44346484
11.11942662 9.80444870 3.61143236
11.72363099 7.23559445 1.43982595
5.78194175 9.81845924 3.62583836
3.95655067 7.90252770 8.65924433
13.57156151 10.79472449 6.51304982
9.02007787 7.99666746 8.71666912
8.50599188 10.73328234 6.45280225
6.40734365 8.10316473 6.50455649
11.12079105 10.62801811 8.66675137
11.73069198 8.05405452 6.49844186
5.78255828 10.64103388 8.68426942
5.18022039 2.69794773 4.79136697
12.45721479 3.70643292 0.20484425
10.62760067 2.71741639 4.67762509
6.89798464 3.79239890 0.34684377
7.93350851 1.14997629 0.34602747
9.62345293 5.37724585 4.70168019
13.46354454 1.06314786 0.50977896
4.03894813 5.34922008 4.49441038
7.49204419 3.20999847 2.80871785
10.02807071 3.29968632 2.22735669
12.72182082 3.27109585 2.65837808
4.77371361 3.22951173 2.33878816
4.96029818 0.70875072 2.28192896
12.63682329 5.81335760 2.79730279
10.12278702 0.66524939 2.23675891
7.41602927 5.83354610 2.80432104
5.17636122 3.52041338 9.84950855
12.43256229 4.52983869 5.25890035
10.64465282 3.53724732 9.73538675
6.90067785 4.61352734 5.40845609
7.92851598 1.96699551 5.40227964
9.63345018 6.19885522 9.76087899
13.42470179 1.87981417 5.54354310
4.03988887 6.17237880 9.55262421
7.49669655 4.03244224 7.86989803
10.03385079 4.12724729 7.29296819
12.73566716 4.09270144 7.71300280
4.77641432 4.05188858 7.39636153
4.96120984 1.53021948 7.33896122
12.65779491 6.63443693 7.85396353
10.12041029 1.49108416 7.29581171
7.42105229 6.65631981 7.86508244
5.17033293 7.98938115 4.79850764
12.31414667 9.08576361 0.28276174
10.59599416 8.02189070 4.70277069
6.88648055 9.08227298 0.34982884
7.92434761 6.42316783 0.34793286
9.59816115 10.67485243 4.70048061
13.36348545 6.46055539 0.50565320
4.03064211 10.64625626 4.49252604
7.47748842 8.49732429 2.81456810
10.00171478 8.59426659 2.24927723
12.72832558 8.55248322 2.73156477
4.76137199 8.51445942 2.34311516
4.96401003 5.99614218 2.28581836
12.59167659 0.49764809 2.76831301
10.12958855 5.95382185 2.24317525
7.40847889 0.54983574 2.80306774
5.16643129 8.81273332 9.85798560
12.32414674 9.89415014 5.33859231
10.60246842 8.84462134 9.76013593
6.88872121 9.90197359 5.40864954
7.92488085 7.24433004 5.40951543
9.59807998 11.49740371 9.75822194
13.33706829 7.25697247 5.53393033
4.02873293 11.47010550 9.54866398
7.47952334 9.31974208 7.87621552
10.00285001 9.41721208 7.30817907
12.73092988 9.37803646 7.78538714
4.76476408 9.33585700 7.40123004
4.96773337 6.81769758 7.34536158
12.59126065 1.32616481 7.82653463
10.14121745 6.77656481 7.30500176
7.40926480 1.37409138 7.86394995
15.68892826 4.45748007 1.61165817
15.70268685 5.24785590 6.42424238
20.12721847 5.32291548 6.17438562
19.85235032 4.73978481 4.54548430
19.04374443 4.37730683 7.37798882
21.93663750 5.10360406 6.71030810
19.70174450 7.15696013 6.21989158
20.27932386 5.49347759 3.38115254
19.65296924 3.33434228 4.24659298
17.96997462 4.50849621 7.16668878
19.27034570 3.30002195 7.40289513
19.22594175 4.76693988 8.39298390
22.20118582 4.03486750 6.75568678
22.63960269 5.58976478 6.01537808
22.10877939 5.52951774 7.71243175
19.71825168 7.51243326 7.26251922
20.40575038 7.78124342 5.64903447
18.68729992 7.32899754 5.82934535
21.25306390 5.13738133 2.97732653
19.53657423 5.40700605 2.56525366
20.38505348 6.56107393 3.62072794
19.29410108 2.79300056 5.13259867
18.89570631 3.21001281 3.44933301
20.58419339 2.83822354 3.89474704
16.26163192 3.71075535 1.38419597
16.24799907 5.18565032 5.62400057
--------------------------------------------------------------------------------------------------------
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 672160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23777. 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 2348
Maximum index for augmentation-charges 1753 (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 : 4329
total energy-change (2. order) : 0.7950526E+04 (-0.3799446E+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 = 195356.04899290
-Hartree energ DENC = -259889.00102107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.11339228
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.01123080
eigenvalues EBANDS = -4223.52382488
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7950.52569288 eV
energy without entropy = 7950.51446208 energy(sigma->0) = 7950.52194928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4923
total energy-change (2. order) :-0.8261680E+04 (-0.8038001E+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 = 195356.04899290
-Hartree energ DENC = -259889.00102107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.11339228
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.02936708
eigenvalues EBANDS = -12485.22177562
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.15412158 eV
energy without entropy = -311.18348866 energy(sigma->0) = -311.16391061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4851
total energy-change (2. order) :-0.8530270E+03 (-0.8469120E+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 = 195356.04899290
-Hartree energ DENC = -259889.00102107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.11339228
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.18354512
eigenvalues EBANDS = -13338.40296147
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1164.18112940 eV
energy without entropy = -1164.36467452 energy(sigma->0) = -1164.24231110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7425
total energy-change (2. order) :-0.7560221E+02 (-0.7549924E+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 = 195356.04899290
-Hartree energ DENC = -259889.00102107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.11339228
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.18812730
eigenvalues EBANDS = -13414.00974871
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1239.78333446 eV
energy without entropy = -1239.97146176 energy(sigma->0) = -1239.84604356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5751
total energy-change (2. order) :-0.1090279E+02 (-0.1090177E+02)
number of electron 825.9999708 magnetization
augmentation part 65.6510797 magnetization
Broyden mixing:
rms(total) = 0.15426E+02 rms(broyden)= 0.15424E+02
rms(prec ) = 0.15803E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -259889.00102107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3540.11339228
PAW double counting = 55874.05129836 -55372.38689727
entropy T*S EENTRO = 0.18769374
eigenvalues EBANDS = -13424.91210314
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.68612244 eV
energy without entropy = -1250.87381618 energy(sigma->0) = -1250.74868702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4716
total energy-change (2. order) : 0.2129938E+03 (-0.1267920E+03)
number of electron 825.9999807 magnetization
augmentation part 56.3214999 magnetization
Broyden mixing:
rms(total) = 0.65296E+01 rms(broyden)= 0.65255E+01
rms(prec ) = 0.65945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261320.72768938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3611.52524760
PAW double counting = 76224.70269362 -75838.67889959
entropy T*S EENTRO = -0.05083425
eigenvalues EBANDS = -11735.72437584
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1037.69234318 eV
energy without entropy = -1037.64150893 energy(sigma->0) = -1037.67539843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4941
total energy-change (2. order) : 0.6497149E+01 (-0.1295867E+02)
number of electron 825.9999810 magnetization
augmentation part 52.7984569 magnetization
Broyden mixing:
rms(total) = 0.34511E+01 rms(broyden)= 0.34507E+01
rms(prec ) = 0.35090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
0.8822 2.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261376.33711854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3597.79081545
PAW double counting = 90037.88910328 -89651.77181731
entropy T*S EENTRO = 0.01947491
eigenvalues EBANDS = -11660.04716668
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.19519424 eV
energy without entropy = -1031.21466914 energy(sigma->0) = -1031.20168587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5841
total energy-change (2. order) :-0.1254292E+00 (-0.6870330E+01)
number of electron 825.9999780 magnetization
augmentation part 51.1066870 magnetization
Broyden mixing:
rms(total) = 0.11774E+01 rms(broyden)= 0.11745E+01
rms(prec ) = 0.12954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.2367 0.8911 0.6871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261703.97575940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3600.99041975
PAW double counting = 106083.60560970 -105676.25730317
entropy T*S EENTRO = -0.03253871
eigenvalues EBANDS = -11356.91256623
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1031.32062340 eV
energy without entropy = -1031.28808470 energy(sigma->0) = -1031.30977717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5463
total energy-change (2. order) : 0.1404567E+01 (-0.2922568E+01)
number of electron 825.9999785 magnetization
augmentation part 50.1642929 magnetization
Broyden mixing:
rms(total) = 0.88311E+00 rms(broyden)= 0.87976E+00
rms(prec ) = 0.98039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
2.2180 0.9172 0.7429 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261793.64002336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3602.30754335
PAW double counting = 108137.65727582 -107717.96090274
entropy T*S EENTRO = 0.00550463
eigenvalues EBANDS = -11279.54696830
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1029.91605597 eV
energy without entropy = -1029.92156059 energy(sigma->0) = -1029.91789084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5346
total energy-change (2. order) : 0.1216695E+01 (-0.8054742E+00)
number of electron 825.9999795 magnetization
augmentation part 49.9441130 magnetization
Broyden mixing:
rms(total) = 0.53437E+00 rms(broyden)= 0.53276E+00
rms(prec ) = 0.59462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0706
2.1442 1.2886 0.9079 0.5062 0.5062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261830.71567955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3603.07550863
PAW double counting = 108355.44198336 -107927.47323283
entropy T*S EENTRO = -0.01384858
eigenvalues EBANDS = -11250.27560621
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.69936054 eV
energy without entropy = -1028.68551196 energy(sigma->0) = -1028.69474434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5202
total energy-change (2. order) :-0.4074613E-01 (-0.9199561E+00)
number of electron 825.9999776 magnetization
augmentation part 49.8274671 magnetization
Broyden mixing:
rms(total) = 0.79889E+00 rms(broyden)= 0.79448E+00
rms(prec ) = 0.88766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0059
2.1490 1.6221 0.8825 0.6938 0.3439 0.3439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261932.21573818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3604.45225930
PAW double counting = 108613.19307177 -108172.99279718
entropy T*S EENTRO = 0.10463368
eigenvalues EBANDS = -11162.54305071
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.74010667 eV
energy without entropy = -1028.84474035 energy(sigma->0) = -1028.77498456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5562
total energy-change (2. order) : 0.2459607E+00 (-0.9938651E+00)
number of electron 825.9999807 magnetization
augmentation part 49.8150335 magnetization
Broyden mixing:
rms(total) = 0.46543E+00 rms(broyden)= 0.46058E+00
rms(prec ) = 0.54706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9617
2.3064 1.6203 0.8867 0.6349 0.6349 0.3244 0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -261985.95616765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.37042857
PAW double counting = 109015.00374610 -108566.81827564
entropy T*S EENTRO = 0.03411243
eigenvalues EBANDS = -11117.38950440
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.49414594 eV
energy without entropy = -1028.52825836 energy(sigma->0) = -1028.50551675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5670
total energy-change (2. order) : 0.1366398E+00 (-0.3873172E+00)
number of electron 825.9999796 magnetization
augmentation part 49.8488062 magnetization
Broyden mixing:
rms(total) = 0.27917E+00 rms(broyden)= 0.27748E+00
rms(prec ) = 0.33162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
2.3927 1.5688 0.8829 0.7006 0.7006 0.3733 0.3178 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -262004.90258262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3605.87935294
PAW double counting = 109444.61374215 -108992.67624026
entropy T*S EENTRO = 0.03612385
eigenvalues EBANDS = -11102.56941686
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.35750615 eV
energy without entropy = -1028.39363000 energy(sigma->0) = -1028.36954744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4725
total energy-change (2. order) : 0.1215085E+00 (-0.5172409E-01)
number of electron 825.9999792 magnetization
augmentation part 49.8454517 magnetization
Broyden mixing:
rms(total) = 0.18937E+00 rms(broyden)= 0.18909E+00
rms(prec ) = 0.24252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
2.4663 1.5439 0.8834 0.7836 0.7836 0.4692 0.4692 0.3152 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -262022.19891264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.18562439
PAW double counting = 109640.97006899 -109187.29996390
entropy T*S EENTRO = 0.06922461
eigenvalues EBANDS = -11087.22355376
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.23599766 eV
energy without entropy = -1028.30522227 energy(sigma->0) = -1028.25907253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5571
total energy-change (2. order) : 0.7409860E-01 (-0.3726007E-01)
number of electron 825.9999791 magnetization
augmentation part 49.8836663 magnetization
Broyden mixing:
rms(total) = 0.17334E+00 rms(broyden)= 0.17234E+00
rms(prec ) = 0.20312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
2.5953 1.7684 1.0088 0.7893 0.7893 0.4616 0.4616 0.3886 0.3170 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1725.66784349
Ewald energy TEWEN = 195356.04899290
-Hartree energ DENC = -262038.72803239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3606.54790657
PAW double counting = 109786.07684133 -109330.08992273
entropy T*S EENTRO = 0.05128453
eigenvalues EBANDS = -11073.28149103
atomic energy EATOM = 70939.54467826
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1028.16189906 eV
energy without entropy = -1028.21318359 energy(sigma->0) = -1028.17899390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------