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 2024.03.12 21:50:05
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 = 60
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 0.75 0.32 1.11 0.73 0.77
NPAR = 3
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
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 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 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
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 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.239 12.277 0.25E-04 0.71E-04 0.16E-07
0 8 10.239 11.419 0.53E-04 0.11E-03 0.30E-07
1 8 10.239 4.010 0.22E-04 0.72E-04 0.29E-07
1 8 10.239 6.182 0.36E-03 0.20E-04 0.85E-07
2 7 10.239 47.177 0.44E-03 0.46E-03 0.68E-07
2 7 10.239 42.437 0.43E-03 0.44E-03 0.66E-07
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 = 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
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 = 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 = 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
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0139 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 6 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.075 0.071 0.282- 55 2.12 108 2.12 96 2.12 72 2.12 57 2.12 60 2.12 54 3.00 42 3.00
18 3.00 6 3.00 52 3.00 37 3.00 13 3.00 40 3.00 16 3.00 4 3.00
2 0.243 0.239 0.512- 56 2.09 83 2.11 65 2.12 77 2.13 59 2.13 58 2.15 8 2.98 20 2.98
21 3.00 9 3.00 27 3.00 38 3.00 3 3.00 14 3.02 23 3.11 5 3.14
3 0.075 0.071 0.436- 94 2.12 58 2.12 106 2.12 70 2.12 59 2.14 57 2.15 50 2.99 39 2.99
38 2.99 21 3.00 14 3.00 9 3.00 15 3.00 2 3.00 16 3.02 52 3.02
4 0.242 0.238 0.358- 58 2.12 60 2.12 75 2.12 57 2.12 81 2.12 63 2.12 16 3.00 22 3.00
10 3.00 40 3.00 19 3.00 25 3.00 1 3.00 7 3.00 27 3.01 9 3.01
5 0.076 0.071 0.596- 109 1.93 68 2.14 56 2.14 92 2.14 104 2.14 59 2.30 17 2.99 11 3.00
41 3.01 23 3.01 2 3.14 38 3.15 14 3.15 50 3.15
6 0.242 0.238 0.205- 60 2.12 73 2.12 55 2.12 79 2.12 61 2.12 19 3.00 25 3.00 1 3.00
7 3.00 18 3.00 24 3.00 42 3.00 12 3.00
7 0.075 0.404 0.282- 61 2.12 102 2.12 96 2.12 66 2.12 63 2.12 60 2.12 48 3.00 42 3.00
12 3.00 6 3.00 46 3.00 13 3.00 43 3.00 10 3.00 40 3.00 4 3.00
8 0.242 0.570 0.512- 62 2.07 65 2.11 83 2.11 71 2.13 89 2.13 64 2.15 2 2.98 26 2.99
44 2.99 9 3.00 14 3.00 27 3.00 33 3.01 15 3.01 35 3.11 11 3.14
9 0.076 0.404 0.436- 64 2.12 58 2.12 100 2.12 94 2.12 65 2.14 63 2.14 27 3.00 8 3.00
15 3.00 38 3.00 2 3.00 3 3.00 44 3.00 45 3.01 10 3.01 4 3.01
10 0.242 0.571 0.358- 64 2.12 81 2.12 63 2.12 66 2.12 87 2.12 69 2.12 28 3.00 4 3.00
46 3.00 25 3.00 7 3.00 31 3.00 13 3.00 16 3.00 27 3.01 15 3.01
11 0.076 0.404 0.596- 110 1.93 56 2.12 62 2.13 92 2.14 98 2.15 65 2.32 5 3.00 17 3.01
47 3.02 29 3.02 8 3.14 2 3.15 38 3.15 44 3.16
12 0.242 0.571 0.205- 66 2.12 79 2.12 61 2.12 85 2.12 67 2.12 25 3.00 7 3.00 31 3.00
13 3.00 30 3.00 48 3.00 6 3.00 18 3.00
13 0.075 0.738 0.282- 67 2.12 102 2.12 108 2.12 69 2.12 66 2.12 72 2.12 48 3.00 54 3.00
12 3.00 18 3.00 49 3.00 7 3.00 1 3.00 46 3.00 52 3.00 10 3.00
14 0.242 0.903 0.512- 68 2.10 71 2.11 89 2.12 77 2.12 59 2.12 70 2.14 33 2.99 50 2.99
15 2.99 21 3.00 3 3.00 8 3.00 32 3.02 2 3.02 23 3.12 35 3.13
15 0.076 0.737 0.435- 64 2.12 106 2.12 70 2.12 100 2.12 71 2.14 69 2.14 44 2.99 50 2.99
14 2.99 9 3.00 51 3.00 3 3.00 33 3.00 10 3.01 8 3.01 46 3.01
16 0.242 0.904 0.358- 70 2.12 75 2.12 57 2.12 72 2.12 87 2.12 69 2.12 4 3.00 34 3.00
52 3.00 19 3.00 1 3.00 31 3.00 13 3.00 10 3.00 15 3.01 21 3.02
17 0.076 0.738 0.597- 111 1.92 104 2.12 62 2.13 68 2.13 98 2.15 71 2.34 53 2.98 5 2.99
35 3.00 11 3.01 14 3.16 50 3.16 44 3.16 8 3.17
18 0.242 0.904 0.205- 72 2.12 73 2.12 55 2.12 85 2.12 67 2.12 19 3.00 1 3.00 31 3.00
13 3.00 36 3.00 6 3.00 54 3.00 12 3.00
19 0.409 0.071 0.282- 73 2.12 90 2.12 78 2.12 72 2.12 75 2.12 60 2.12 36 3.00 24 3.00
18 3.00 6 3.00 34 3.00 31 3.00 37 3.00 22 3.00 16 3.00 4 3.00
20 0.574 0.237 0.512- 74 2.07 77 2.11 83 2.12 95 2.13 101 2.13 76 2.14 2 2.98 21 2.98
45 2.99 32 2.99 26 3.00 27 3.00 39 3.00 38 3.01 23 3.09 47 3.10
21 0.408 0.071 0.436- 58 2.12 70 2.12 76 2.12 88 2.13 77 2.13 75 2.15 20 2.98 3 3.00
2 3.00 14 3.00 27 3.00 32 3.00 33 3.00 39 3.01 4 3.02 16 3.02
22 0.575 0.238 0.358- 76 2.11 75 2.12 81 2.12 78 2.12 93 2.12 99 2.12 4 3.00 34 3.00
28 3.00 19 3.00 25 3.00 37 3.00 43 3.00 40 3.00 27 3.01 45 3.02
23 0.411 0.071 0.594- 112 1.95 74 2.09 86 2.13 68 2.14 56 2.15 77 2.25 29 2.92 41 2.98
5 3.01 35 3.02 20 3.09 32 3.11 2 3.11 14 3.12
24 0.575 0.238 0.205- 78 2.12 73 2.12 79 2.12 91 2.12 97 2.12 19 3.00 25 3.00 37 3.00
43 3.00 36 3.00 6 3.00 30 3.00 42 3.00
25 0.409 0.404 0.282- 79 2.12 84 2.12 66 2.12 78 2.12 81 2.12 60 2.12 30 3.00 12 3.00
24 3.00 6 3.00 28 3.00 31 3.00 43 3.00 10 3.00 22 3.00 4 3.00
26 0.575 0.570 0.512- 80 2.09 83 2.11 89 2.12 101 2.12 107 2.13 82 2.15 8 2.99 45 2.99
33 2.99 20 3.00 27 3.00 32 3.01 44 3.01 51 3.01 47 3.09 35 3.11
27 0.408 0.404 0.435- 64 2.12 58 2.12 82 2.12 76 2.12 83 2.13 81 2.13 9 3.00 45 3.00
33 3.00 21 3.00 2 3.00 20 3.00 26 3.00 8 3.00 10 3.01 4 3.01
28 0.575 0.571 0.358- 82 2.12 81 2.12 87 2.12 99 2.12 84 2.12 105 2.12 25 3.00 10 3.00
22 3.00 31 3.00 43 3.00 49 3.00 46 3.00 34 3.00 27 3.01 51 3.01
29 0.411 0.394 0.603- 113 1.91 74 2.10 56 2.11 80 2.20 62 2.25 83 2.51 23 2.92 47 2.97
11 3.02 35 3.08 20 3.24 2 3.25 26 3.31 8 3.33
30 0.575 0.571 0.205- 84 2.12 79 2.12 85 2.12 97 2.12 103 2.12 25 3.00 31 3.00 43 3.00
49 3.00 12 3.00 24 3.00 36 3.00 48 3.00
31 0.409 0.738 0.282- 85 2.12 84 2.12 90 2.12 87 2.12 66 2.12 72 2.12 30 3.00 36 3.00
12 3.00 18 3.00 25 3.00 19 3.00 49 3.00 28 3.00 34 3.00 10 3.00
32 0.577 0.904 0.512- 86 2.08 95 2.11 107 2.11 77 2.13 89 2.13 88 2.14 39 2.99 50 2.99
51 2.99 20 2.99 33 3.00 21 3.00 26 3.01 14 3.02 23 3.11 41 3.12
33 0.409 0.737 0.436- 82 2.12 88 2.12 64 2.12 70 2.12 89 2.13 87 2.15 14 2.99 26 2.99
32 3.00 51 3.00 27 3.00 15 3.00 21 3.00 8 3.01 28 3.02 34 3.02
34 0.575 0.904 0.358- 88 2.11 75 2.12 87 2.12 93 2.12 90 2.12 105 2.12 19 3.00 16 3.00
22 3.00 31 3.00 37 3.00 49 3.00 28 3.00 52 3.00 51 3.01 39 3.02
35 0.409 0.736 0.595- 114 1.95 80 2.12 62 2.12 68 2.13 86 2.16 89 2.27 17 3.00 23 3.02
53 3.02 29 3.08 26 3.11 8 3.11 14 3.13 32 3.14
36 0.575 0.904 0.205- 90 2.12 73 2.12 85 2.12 91 2.12 103 2.12 19 3.00 37 3.00 31 3.00
49 3.00 18 3.00 24 3.00 54 3.00 30 3.00
37 0.742 0.071 0.282- 91 2.12 108 2.12 90 2.12 93 2.12 96 2.12 78 2.12 54 3.00 36 3.00
42 3.00 24 3.00 1 3.00 49 3.00 19 3.00 52 3.00 34 3.00 40 3.00
38 0.909 0.238 0.512- 92 2.10 65 2.12 95 2.12 101 2.12 59 2.12 94 2.15 3 2.99 45 2.99
9 3.00 39 3.00 2 3.00 50 3.00 44 3.01 20 3.01 47 3.11 5 3.15
39 0.743 0.071 0.436- 106 2.12 94 2.12 88 2.12 76 2.13 95 2.14 93 2.14 32 2.99 3 2.99
50 2.99 51 3.00 38 3.00 45 3.00 20 3.00 52 3.01 21 3.01 40 3.01
40 0.909 0.238 0.358- 94 2.12 57 2.12 63 2.12 96 2.12 93 2.12 99 2.12 52 3.00 46 3.00
4 3.00 1 3.00 7 3.00 37 3.00 43 3.00 22 3.00 39 3.01 9 3.01
41 0.742 0.069 0.595- 115 1.94 86 2.10 104 2.13 74 2.14 92 2.14 95 2.29 23 2.98 53 2.98
5 3.01 47 3.02 32 3.12 50 3.13 38 3.15 20 3.15
42 0.909 0.238 0.205- 96 2.12 55 2.12 61 2.12 91 2.12 97 2.12 1 3.00 7 3.00 37 3.00
43 3.00 54 3.00 6 3.00 48 3.00 24 3.00
43 0.742 0.404 0.282- 97 2.12 102 2.12 84 2.12 99 2.12 96 2.12 78 2.12 48 3.00 30 3.00
42 3.00 24 3.00 7 3.00 49 3.00 25 3.00 46 3.00 28 3.00 40 3.00
44 0.909 0.572 0.512- 98 2.07 71 2.11 107 2.11 65 2.12 101 2.13 100 2.15 50 2.98 15 2.99
8 2.99 51 3.00 9 3.00 45 3.00 38 3.01 26 3.01 47 3.11 53 3.14
45 0.741 0.404 0.436- 76 2.12 82 2.12 94 2.12 101 2.13 100 2.13 99 2.15 20 2.99 26 2.99
38 2.99 27 3.00 51 3.00 39 3.00 44 3.00 9 3.01 22 3.02 28 3.02
46 0.909 0.571 0.358- 100 2.12 63 2.12 99 2.12 69 2.12 102 2.12 105 2.12 7 3.00 10 3.00
40 3.00 13 3.00 43 3.00 49 3.00 28 3.00 52 3.00 51 3.01 15 3.01
47 0.740 0.404 0.593- 116 1.96 80 2.11 92 2.13 98 2.14 74 2.14 101 2.24 29 2.97 53 3.00
11 3.02 41 3.02 26 3.09 20 3.10 38 3.11 44 3.11
48 0.909 0.571 0.205- 102 2.12 61 2.12 97 2.12 67 2.12 103 2.12 7 3.00 43 3.00 13 3.00
49 3.00 42 3.00 12 3.00 54 3.00 30 3.00
49 0.742 0.738 0.282- 103 2.12 105 2.12 102 2.12 84 2.12 108 2.12 90 2.12 48 3.00 30 3.00
54 3.00 36 3.00 13 3.00 43 3.00 37 3.00 31 3.00 46 3.00 52 3.00
50 0.909 0.904 0.512- 104 2.09 71 2.12 107 2.12 95 2.12 59 2.12 106 2.14 44 2.98 32 2.99
3 2.99 14 2.99 15 2.99 39 2.99 51 3.00 38 3.00 41 3.13 53 3.15
51 0.742 0.737 0.435- 100 2.12 106 2.12 88 2.12 82 2.12 107 2.14 105 2.14 32 2.99 44 3.00
33 3.00 39 3.00 50 3.00 15 3.00 45 3.00 46 3.01 26 3.01 52 3.01
52 0.909 0.904 0.358- 106 2.12 57 2.12 93 2.12 69 2.12 108 2.12 105 2.12 1 3.00 40 3.00
16 3.00 37 3.00 13 3.00 49 3.00 46 3.00 34 3.00 39 3.01 51 3.01
53 0.745 0.737 0.596- 117 1.92 98 2.11 104 2.12 86 2.14 80 2.15 107 2.32 17 2.98 41 2.98
47 3.00 35 3.02 44 3.14 50 3.15 32 3.16 26 3.17
54 0.909 0.904 0.205- 108 2.12 55 2.12 91 2.12 67 2.12 103 2.12 1 3.00 37 3.00 13 3.00
49 3.00 42 3.00 18 3.00 36 3.00 48 3.00
55 0.075 0.071 0.205- 1 2.12 54 2.12 42 2.12 18 2.12 6 2.12
56 0.242 0.239 0.587- 2 2.09 29 2.11 11 2.12 5 2.14 23 2.15
57 0.075 0.071 0.358- 52 2.12 40 2.12 16 2.12 1 2.12 4 2.12 3 2.15
58 0.242 0.238 0.435- 4 2.12 21 2.12 9 2.12 3 2.12 27 2.12 2 2.15
59 0.076 0.071 0.513- 38 2.12 50 2.12 14 2.12 2 2.13 3 2.14 5 2.30
60 0.242 0.238 0.282- 6 2.12 4 2.12 19 2.12 1 2.12 25 2.12 7 2.12
61 0.075 0.404 0.205- 7 2.12 48 2.12 42 2.12 12 2.12 6 2.12
62 0.241 0.572 0.587- 8 2.07 35 2.12 11 2.13 17 2.13 29 2.25
63 0.075 0.404 0.358- 46 2.12 40 2.12 10 2.12 7 2.12 4 2.12 9 2.14
64 0.242 0.571 0.435- 10 2.12 27 2.12 15 2.12 9 2.12 33 2.12 8 2.15
65 0.075 0.404 0.513- 8 2.11 38 2.12 2 2.12 44 2.12 9 2.14 11 2.32
66 0.242 0.571 0.282- 12 2.12 25 2.12 7 2.12 10 2.12 31 2.12 13 2.12
67 0.075 0.738 0.205- 13 2.12 48 2.12 54 2.12 12 2.12 18 2.12
68 0.243 0.904 0.588- 14 2.10 17 2.13 35 2.13 5 2.14 23 2.14
69 0.075 0.738 0.358- 46 2.12 52 2.12 13 2.12 10 2.12 16 2.12 15 2.14
70 0.242 0.904 0.435- 16 2.12 15 2.12 21 2.12 3 2.12 33 2.12 14 2.14
71 0.076 0.737 0.513- 44 2.11 14 2.11 50 2.12 8 2.13 15 2.14 17 2.34
72 0.242 0.904 0.282- 18 2.12 19 2.12 1 2.12 16 2.12 31 2.12 13 2.12
73 0.409 0.071 0.205- 19 2.12 36 2.12 24 2.12 18 2.12 6 2.12
74 0.575 0.235 0.586- 20 2.07 23 2.09 29 2.10 41 2.14 47 2.14
75 0.409 0.071 0.358- 34 2.12 22 2.12 16 2.12 19 2.12 4 2.12 21 2.15
76 0.575 0.237 0.434- 22 2.11 45 2.12 21 2.12 27 2.12 39 2.13 20 2.14
77 0.409 0.070 0.513- 20 2.11 14 2.12 2 2.13 32 2.13 21 2.13 23 2.25
78 0.575 0.238 0.282- 24 2.12 19 2.12 25 2.12 22 2.12 37 2.12 43 2.12
79 0.409 0.404 0.205- 25 2.12 30 2.12 12 2.12 24 2.12 6 2.12
80 0.575 0.570 0.588- 26 2.09 47 2.11 35 2.12 53 2.15 29 2.20
81 0.409 0.404 0.358- 28 2.12 10 2.12 22 2.12 25 2.12 4 2.12 27 2.13
82 0.575 0.571 0.435- 28 2.12 33 2.12 45 2.12 27 2.12 51 2.12 26 2.15
83 0.409 0.404 0.512- 2 2.11 26 2.11 8 2.11 20 2.12 27 2.13 29 2.51
84 0.575 0.571 0.282- 30 2.12 25 2.12 31 2.12 43 2.12 28 2.12 49 2.12
85 0.409 0.738 0.205- 31 2.12 30 2.12 36 2.12 12 2.12 18 2.12
86 0.578 0.905 0.587- 32 2.08 41 2.10 23 2.13 53 2.14 35 2.16
87 0.409 0.738 0.358- 28 2.12 34 2.12 31 2.12 10 2.12 16 2.12 33 2.15
88 0.576 0.904 0.435- 34 2.11 33 2.12 51 2.12 39 2.12 21 2.13 32 2.14
89 0.409 0.737 0.513- 14 2.12 26 2.12 8 2.13 33 2.13 32 2.13 35 2.27
90 0.575 0.904 0.282- 36 2.12 19 2.12 31 2.12 37 2.12 34 2.12 49 2.12
91 0.742 0.071 0.205- 37 2.12 54 2.12 36 2.12 42 2.12 24 2.12
92 0.909 0.238 0.588- 38 2.10 47 2.13 11 2.14 5 2.14 41 2.14
93 0.742 0.071 0.358- 52 2.12 34 2.12 37 2.12 40 2.12 22 2.12 39 2.14
94 0.909 0.237 0.435- 40 2.12 39 2.12 3 2.12 9 2.12 45 2.12 38 2.15
95 0.743 0.071 0.513- 32 2.11 38 2.12 50 2.12 20 2.13 39 2.14 41 2.29
96 0.909 0.238 0.282- 42 2.12 1 2.12 7 2.12 40 2.12 37 2.12 43 2.12
97 0.742 0.404 0.205- 43 2.12 48 2.12 30 2.12 42 2.12 24 2.12
98 0.908 0.571 0.587- 44 2.07 53 2.11 47 2.14 11 2.15 17 2.15
99 0.742 0.404 0.358- 46 2.12 28 2.12 43 2.12 40 2.12 22 2.12 45 2.15
100 0.909 0.571 0.435- 46 2.12 9 2.12 51 2.12 15 2.12 45 2.13 44 2.15
101 0.742 0.404 0.513- 38 2.12 26 2.12 45 2.13 20 2.13 44 2.13 47 2.24
102 0.909 0.571 0.282- 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12
103 0.742 0.738 0.205- 49 2.12 48 2.12 30 2.12 54 2.12 36 2.12
104 0.910 0.903 0.587- 50 2.09 17 2.12 53 2.12 41 2.13 5 2.14
105 0.742 0.738 0.358- 49 2.12 46 2.12 28 2.12 52 2.12 34 2.12 51 2.14
106 0.909 0.904 0.435- 52 2.12 39 2.12 15 2.12 3 2.12 51 2.12 50 2.14
107 0.742 0.737 0.513- 44 2.11 32 2.11 50 2.12 26 2.13 51 2.14 53 2.32
108 0.909 0.904 0.282- 54 2.12 1 2.12 37 2.12 13 2.12 52 2.12 49 2.12
109 0.078 0.073 0.665- 118 1.03 119 1.03 5 1.93
110 0.058 0.404 0.666- 121 0.95 120 1.00 11 1.93
111 0.087 0.741 0.666- 123 0.97 122 1.03 17 1.92
112 0.412 0.089 0.664- 125 0.98 124 1.02 23 1.95
113 0.392 0.420 0.671- 126 0.92 29 1.91
114 0.417 0.745 0.665- 129 0.92 128 1.03 35 1.95
115 0.745 0.062 0.665- 130 0.98 131 1.02 41 1.94
116 0.718 0.393 0.664- 133 0.93 132 1.03 47 1.96
117 0.749 0.721 0.665- 134 0.87 135 0.99 53 1.92
118 0.077 0.171 0.684- 109 1.03
119 0.085 0.977 0.685- 109 1.03
120 0.956 0.407 0.680- 110 1.00
121 0.124 0.466 0.684- 110 0.95
122 0.190 0.729 0.682- 111 1.03
123 0.004 0.714 0.687- 111 0.97
124 0.309 0.089 0.680- 112 1.02
125 0.491 0.134 0.683- 112 0.98
126 0.337 0.350 0.687- 113 0.92
127 0.371 0.529 0.711-
128 0.403 0.851 0.678- 114 1.03
129 0.502 0.706 0.678- 114 0.92
130 0.676 0.004 0.685- 115 0.98
131 0.850 0.063 0.680- 115 1.02
132 0.741 0.288 0.677- 116 1.03
133 0.632 0.431 0.677- 116 0.93
134 0.754 0.793 0.686- 117 0.87
135 0.774 0.627 0.682- 117 0.99
136 0.496 0.930 0.825-
137 0.359 0.667 0.806- 151 1.04
138 0.686 0.637 0.802-
139 0.255 0.602 0.936- 152 0.83
140 0.132 0.526 0.921- 152 0.95
141 0.188 0.641 0.896- 152 0.83
142 0.686 0.382 0.845- 153 0.93
143 0.556 0.416 0.803- 153 1.01
144 0.571 0.282 0.844- 153 0.93
145 0.651 0.459 0.933- 154 0.97
146 0.559 0.329 0.931- 154 0.96
147 0.481 0.481 0.941- 154 0.92
148 0.493 0.481 0.867- 149 1.41 153 1.48 150 1.55 154 1.69 151 2.16
149 0.511 0.635 0.859- 151 1.18 148 1.41
150 0.331 0.497 0.886- 152 1.35 148 1.55
151 0.465 0.673 0.821- 137 1.04 149 1.18 148 2.16
152 0.223 0.567 0.911- 139 0.83 141 0.83 140 0.95 150 1.35
153 0.585 0.381 0.837- 144 0.93 142 0.93 143 1.01 148 1.48
154 0.552 0.433 0.923- 147 0.92 146 0.96 145 0.97 148 1.69
LATTYP: Found a simple tetragonal cell.
ALAT = 8.9965200000
C/A-ratio = 3.0815248563
Lattice vectors:
A1 = ( 8.9965200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 8.9965200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 27.7230000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 2243.8268
direct lattice vectors reciprocal lattice vectors
8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000
0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000
0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132
length of vectors
8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132
position of ions in fractional coordinates (direct lattice)
0.075387490 0.070951500 0.281763140
0.242709760 0.238561280 0.512076680
0.075423310 0.070911010 0.435718690
0.242054160 0.237618170 0.358251980
0.076386640 0.071021790 0.595715280
0.242054160 0.237618170 0.205274310
0.075387490 0.404284840 0.281763140
0.241958770 0.569510130 0.512267520
0.075502010 0.404293150 0.435535050
0.242054160 0.570951500 0.358251980
0.075991320 0.404066650 0.596141090
0.242054160 0.570951500 0.205274310
0.075387490 0.737618170 0.281763140
0.241987660 0.903142710 0.511926660
0.075566830 0.737419720 0.435398470
0.242054160 0.904284840 0.358251980
0.075640640 0.738464320 0.596867500
0.242054160 0.904284840 0.205274310
0.408720830 0.070951500 0.281763140
0.574193530 0.236786260 0.511764130
0.408353280 0.071048310 0.435708600
0.575387490 0.237618170 0.358251980
0.410829820 0.071344500 0.593791250
0.575387490 0.237618170 0.205274310
0.408720830 0.404284840 0.281763140
0.574539180 0.570033930 0.512182300
0.408470440 0.404319490 0.435186520
0.575387490 0.570951500 0.358251980
0.411307940 0.394304920 0.602660250
0.575387490 0.570951500 0.205274310
0.408720830 0.737618170 0.281763140
0.577118730 0.904224760 0.511751990
0.409280800 0.737331930 0.435772380
0.575387490 0.904284840 0.358251980
0.408845680 0.735663640 0.594627300
0.575387490 0.904284840 0.205274310
0.742054160 0.070951500 0.281763140
0.909129790 0.237644000 0.512030100
0.742825130 0.070518250 0.435508610
0.908720830 0.237618170 0.358251980
0.742122000 0.068643420 0.595279600
0.908720830 0.237618170 0.205274310
0.742054160 0.404284840 0.281763140
0.909308890 0.572216180 0.511989800
0.741475180 0.404037120 0.435915940
0.908720830 0.570951500 0.358251980
0.740437080 0.404296320 0.593480320
0.908720830 0.570951500 0.205274310
0.742054160 0.737618170 0.281763140
0.909287280 0.903740110 0.511806230
0.742254540 0.737427080 0.435429770
0.908720830 0.904284840 0.358251980
0.744680950 0.737134390 0.596229340
0.908720830 0.904284840 0.205274310
0.075387490 0.070951500 0.205274310
0.242471050 0.239147760 0.587329110
0.075387490 0.070951500 0.358251980
0.241943920 0.237574470 0.434623660
0.075864560 0.070856500 0.512778370
0.242054160 0.237618170 0.281763140
0.075387490 0.404284840 0.205274310
0.240923430 0.571581840 0.587015830
0.075387490 0.404284840 0.358251980
0.242068620 0.570874130 0.434629470
0.075300310 0.404212860 0.512630720
0.242054160 0.570951500 0.281763140
0.075387490 0.737618170 0.205274310
0.243128970 0.903578200 0.587783450
0.075387490 0.737618170 0.358251980
0.242143360 0.904052550 0.434614620
0.075707510 0.737306820 0.512517920
0.242054160 0.904284840 0.281763140
0.408720830 0.070951500 0.205274310
0.574576040 0.234705030 0.586366810
0.408720830 0.070951500 0.358251980
0.575394000 0.237414840 0.434496480
0.408675540 0.070181630 0.512523460
0.575387490 0.237618170 0.281763140
0.408720830 0.404284840 0.205274310
0.575274180 0.570497470 0.587698190
0.408720830 0.404284840 0.358251980
0.575450820 0.570785370 0.434603650
0.408678940 0.403998010 0.512077010
0.575387490 0.570951500 0.281763140
0.408720830 0.737618170 0.205274310
0.577728990 0.904787910 0.586957770
0.408720830 0.737618170 0.358251980
0.575586690 0.904115390 0.434533110
0.408958390 0.737318400 0.512624570
0.575387490 0.904284840 0.281763140
0.742054160 0.070951500 0.205274310
0.908573330 0.237735450 0.587924650
0.742054160 0.070951500 0.358251980
0.908812170 0.237466510 0.434624400
0.742632460 0.070745350 0.512548510
0.908720830 0.237618170 0.281763140
0.742054160 0.404284840 0.205274310
0.908084990 0.571274380 0.586658440
0.742054160 0.404284840 0.358251980
0.908824660 0.570790940 0.434574380
0.742064430 0.404039220 0.512578430
0.908720830 0.570951500 0.281763140
0.742054160 0.737618170 0.205274310
0.910018200 0.902942240 0.587039440
0.742054160 0.737618170 0.358251980
0.908992300 0.904046810 0.434577540
0.742326680 0.737250990 0.512565990
0.908720830 0.904284840 0.281763140
0.078474840 0.073474580 0.665162030
0.058467700 0.404001960 0.665660660
0.087378180 0.741159310 0.666122700
0.411874260 0.089222040 0.663953190
0.391950410 0.420203980 0.670848670
0.416774300 0.745481350 0.664804940
0.745261770 0.062384250 0.665303240
0.718252440 0.392897420 0.663808740
0.748798510 0.720994810 0.665395480
0.077078840 0.171475280 0.684050670
0.085424200 0.976870530 0.684688400
0.956283590 0.406698320 0.679979600
0.123662270 0.466148850 0.683836670
0.190411590 0.728880840 0.681623980
0.004036830 0.714343770 0.686678480
0.309424490 0.089233430 0.679748310
0.491280040 0.133879750 0.683363770
0.336975680 0.349807890 0.687200750
0.370804340 0.528731810 0.711197180
0.402804810 0.850819190 0.678159100
0.501529050 0.705749870 0.677729440
0.676127880 0.003637360 0.684814570
0.849564630 0.063406650 0.679975340
0.740612500 0.287697680 0.676557530
0.631562340 0.430597140 0.677415550
0.753820090 0.793406680 0.686298690
0.774264090 0.626758620 0.682240960
0.496180580 0.929994610 0.825402790
0.358604720 0.666976130 0.806445220
0.686222030 0.637194030 0.802254890
0.255329740 0.602384900 0.936189660
0.132154460 0.525997140 0.921437340
0.187832270 0.640550560 0.896272620
0.685778410 0.381634420 0.845008260
0.555770040 0.416081740 0.803467910
0.571016000 0.281600810 0.844483010
0.651410770 0.459418150 0.932565660
0.558952980 0.329235300 0.930681110
0.481031490 0.480569790 0.941244200
0.492569890 0.480954570 0.866792910
0.511310200 0.635262550 0.859062750
0.331417060 0.496584020 0.886160400
0.465094980 0.672915080 0.821013670
0.223004590 0.567073170 0.910664960
0.585144740 0.381346360 0.836607190
0.551784740 0.433071780 0.922644020
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
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.055577045 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055577045 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.036071132 0.000000000 0.000000000 1.000000000
Length of vectors
0.055577045 0.055577045 0.036071132
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.055577 0.000000 0.000000 1.000000
0.000000 0.055577 0.000000 1.000000
0.055577 0.055577 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 615
number of dos NEDOS = 301 number of ions NIONS = 154
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 322560
max r-space proj IRMAX = 2747 max aug-charges IRDMAX= 5780
dimension x,y,z NGX = 48 NGY = 48 NGZ = 140
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 280
support grid NGXF= 96 NGYF= 96 NGZF= 280
ions per type = 54 63 30 1 2 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.40 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.74, 17.74, 16.79 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. 14.67 14.67 45.21*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.185E-26a.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 = 47.88 14.00 1.00 28.09 16.00 12.01
Ionic Valenz
ZVAL = 12.00 5.00 1.00 4.00 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.75 0.32 1.11 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1025.0000 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 = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 14.57 98.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.260820 2.382604 21.628726 1.589667
Thomas-Fermi vector in A = 2.394310
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 102
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 : 2243.83
direct lattice vectors reciprocal lattice vectors
8.996520000 0.000000000 0.000000000 0.111154091 0.000000000 0.000000000
0.000000000 8.996520000 0.000000000 0.000000000 0.111154091 0.000000000
0.000000000 0.000000000 27.723000000 0.000000000 0.000000000 0.036071132
length of vectors
8.996520000 8.996520000 27.723000000 0.111154091 0.111154091 0.036071132
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05557705 0.00000000 0.00000000 0.250
0.00000000 0.05557705 0.00000000 0.250
0.05557705 0.05557705 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.07538749 0.07095150 0.28176314
0.24270976 0.23856128 0.51207668
0.07542331 0.07091101 0.43571869
0.24205416 0.23761817 0.35825198
0.07638664 0.07102179 0.59571528
0.24205416 0.23761817 0.20527431
0.07538749 0.40428484 0.28176314
0.24195877 0.56951013 0.51226752
0.07550201 0.40429315 0.43553505
0.24205416 0.57095150 0.35825198
0.07599132 0.40406665 0.59614109
0.24205416 0.57095150 0.20527431
0.07538749 0.73761817 0.28176314
0.24198766 0.90314271 0.51192666
0.07556683 0.73741972 0.43539847
0.24205416 0.90428484 0.35825198
0.07564064 0.73846432 0.59686750
0.24205416 0.90428484 0.20527431
0.40872083 0.07095150 0.28176314
0.57419353 0.23678626 0.51176413
0.40835328 0.07104831 0.43570860
0.57538749 0.23761817 0.35825198
0.41082982 0.07134450 0.59379125
0.57538749 0.23761817 0.20527431
0.40872083 0.40428484 0.28176314
0.57453918 0.57003393 0.51218230
0.40847044 0.40431949 0.43518652
0.57538749 0.57095150 0.35825198
0.41130794 0.39430492 0.60266025
0.57538749 0.57095150 0.20527431
0.40872083 0.73761817 0.28176314
0.57711873 0.90422476 0.51175199
0.40928080 0.73733193 0.43577238
0.57538749 0.90428484 0.35825198
0.40884568 0.73566364 0.59462730
0.57538749 0.90428484 0.20527431
0.74205416 0.07095150 0.28176314
0.90912979 0.23764400 0.51203010
0.74282513 0.07051825 0.43550861
0.90872083 0.23761817 0.35825198
0.74212200 0.06864342 0.59527960
0.90872083 0.23761817 0.20527431
0.74205416 0.40428484 0.28176314
0.90930889 0.57221618 0.51198980
0.74147518 0.40403712 0.43591594
0.90872083 0.57095150 0.35825198
0.74043708 0.40429632 0.59348032
0.90872083 0.57095150 0.20527431
0.74205416 0.73761817 0.28176314
0.90928728 0.90374011 0.51180623
0.74225454 0.73742708 0.43542977
0.90872083 0.90428484 0.35825198
0.74468095 0.73713439 0.59622934
0.90872083 0.90428484 0.20527431
0.07538749 0.07095150 0.20527431
0.24247105 0.23914776 0.58732911
0.07538749 0.07095150 0.35825198
0.24194392 0.23757447 0.43462366
0.07586456 0.07085650 0.51277837
0.24205416 0.23761817 0.28176314
0.07538749 0.40428484 0.20527431
0.24092343 0.57158184 0.58701583
0.07538749 0.40428484 0.35825198
0.24206862 0.57087413 0.43462947
0.07530031 0.40421286 0.51263072
0.24205416 0.57095150 0.28176314
0.07538749 0.73761817 0.20527431
0.24312897 0.90357820 0.58778345
0.07538749 0.73761817 0.35825198
0.24214336 0.90405255 0.43461462
0.07570751 0.73730682 0.51251792
0.24205416 0.90428484 0.28176314
0.40872083 0.07095150 0.20527431
0.57457604 0.23470503 0.58636681
0.40872083 0.07095150 0.35825198
0.57539400 0.23741484 0.43449648
0.40867554 0.07018163 0.51252346
0.57538749 0.23761817 0.28176314
0.40872083 0.40428484 0.20527431
0.57527418 0.57049747 0.58769819
0.40872083 0.40428484 0.35825198
0.57545082 0.57078537 0.43460365
0.40867894 0.40399801 0.51207701
0.57538749 0.57095150 0.28176314
0.40872083 0.73761817 0.20527431
0.57772899 0.90478791 0.58695777
0.40872083 0.73761817 0.35825198
0.57558669 0.90411539 0.43453311
0.40895839 0.73731840 0.51262457
0.57538749 0.90428484 0.28176314
0.74205416 0.07095150 0.20527431
0.90857333 0.23773545 0.58792465
0.74205416 0.07095150 0.35825198
0.90881217 0.23746651 0.43462440
0.74263246 0.07074535 0.51254851
0.90872083 0.23761817 0.28176314
0.74205416 0.40428484 0.20527431
0.90808499 0.57127438 0.58665844
0.74205416 0.40428484 0.35825198
0.90882466 0.57079094 0.43457438
0.74206443 0.40403922 0.51257843
0.90872083 0.57095150 0.28176314
0.74205416 0.73761817 0.20527431
0.91001820 0.90294224 0.58703944
0.74205416 0.73761817 0.35825198
0.90899230 0.90404681 0.43457754
0.74232668 0.73725099 0.51256599
0.90872083 0.90428484 0.28176314
0.07847484 0.07347458 0.66516203
0.05846770 0.40400196 0.66566066
0.08737818 0.74115931 0.66612270
0.41187426 0.08922204 0.66395319
0.39195041 0.42020398 0.67084867
0.41677430 0.74548135 0.66480494
0.74526177 0.06238425 0.66530324
0.71825244 0.39289742 0.66380874
0.74879851 0.72099481 0.66539548
0.07707884 0.17147528 0.68405067
0.08542420 0.97687053 0.68468840
0.95628359 0.40669832 0.67997960
0.12366227 0.46614885 0.68383667
0.19041159 0.72888084 0.68162398
0.00403683 0.71434377 0.68667848
0.30942449 0.08923343 0.67974831
0.49128004 0.13387975 0.68336377
0.33697568 0.34980789 0.68720075
0.37080434 0.52873181 0.71119718
0.40280481 0.85081919 0.67815910
0.50152905 0.70574987 0.67772944
0.67612788 0.00363736 0.68481457
0.84956463 0.06340665 0.67997534
0.74061250 0.28769768 0.67655753
0.63156234 0.43059714 0.67741555
0.75382009 0.79340668 0.68629869
0.77426409 0.62675862 0.68224096
0.49618058 0.92999461 0.82540279
0.35860472 0.66697613 0.80644522
0.68622203 0.63719403 0.80225489
0.25532974 0.60238490 0.93618966
0.13215446 0.52599714 0.92143734
0.18783227 0.64055056 0.89627262
0.68577841 0.38163442 0.84500826
0.55577004 0.41608174 0.80346791
0.57101600 0.28160081 0.84448301
0.65141077 0.45941815 0.93256566
0.55895298 0.32923530 0.93068111
0.48103149 0.48056979 0.94124420
0.49256989 0.48095457 0.86679291
0.51131020 0.63526255 0.85906275
0.33141706 0.49658402 0.88616040
0.46509498 0.67291508 0.82101367
0.22300459 0.56707317 0.91066496
0.58514474 0.38134636 0.83660719
0.55178474 0.43307178 0.92264402
position of ions in cartesian coordinates (Angst):
0.67822506 0.63831659 7.81131953
2.18354321 2.14622133 14.19630180
0.67854732 0.63795232 12.07942924
2.17764509 2.13773662 9.93181964
0.68721393 0.63894895 16.51501471
2.17764509 2.13773662 5.69081970
0.67822506 3.63715665 7.81131953
2.17678691 5.12360927 14.20159246
0.67925534 3.63723141 12.07433819
2.17764509 5.13657659 9.93181964
0.68365743 3.63519370 16.52681944
2.17764509 5.13657659 5.69081970
0.67822506 6.63599662 7.81131953
2.17704682 8.12514145 14.19214280
0.67983850 6.63421126 12.07055178
2.17764509 8.13541665 9.93181964
0.68050253 6.64360902 16.54695770
2.17764509 8.13541665 5.69081970
3.67706512 0.63831659 7.81131953
5.16574358 2.13025232 14.18763698
3.67375845 0.63918754 12.07914952
5.17648506 2.13773662 9.93181964
3.69603869 0.64185222 16.46167482
5.17648506 2.13773662 5.69081970
3.67706512 3.63715665 7.81131953
5.16885322 5.12832165 14.19922990
3.67481248 3.63746838 12.06467589
5.17648506 5.13657659 9.93181964
3.70034011 3.54737210 16.70755011
5.17648506 5.13657659 5.69081970
3.67706512 6.63599662 7.81131953
5.19206020 8.13487614 14.18730042
3.68210290 6.63342145 12.08091769
5.17648506 8.13541665 9.93181964
3.67818834 6.61841265 16.48485264
5.17648506 8.13541665 5.69081970
6.67590509 0.63831659 7.81131953
8.17900434 2.13796900 14.19501046
6.68284114 0.63441885 12.07360520
8.17532512 2.13773662 9.93181964
6.67651542 0.61755190 16.50293635
8.17532512 2.13773662 5.69081970
6.67590509 3.63715665 7.81131953
8.18061562 5.14795431 14.19389323
6.67069629 3.63492803 12.08489760
8.17532512 5.13657659 9.93181964
6.66135700 3.63725993 16.45305491
8.17532512 5.13657659 5.69081970
6.67590509 6.63599662 7.81131953
8.18042120 8.13051597 14.18880411
6.67770781 6.63427747 12.07141951
8.17532512 8.13541665 9.93181964
6.69953706 6.63164428 16.52926599
8.17532512 8.13541665 5.69081970
0.67822506 0.63831659 5.69081970
2.18139565 2.15149761 16.28252492
0.67822506 0.63831659 9.93181964
2.17665332 2.13734347 12.04907173
0.68251703 0.63746192 14.21575475
2.17764509 2.13773662 7.81131953
0.67822506 3.63715665 5.69081970
2.16747246 5.14224746 16.27383986
0.67822506 3.63715665 9.93181964
2.17777518 5.13588053 12.04923280
0.67744074 3.63650908 14.21166145
2.17764509 5.13657659 7.81131953
0.67822506 6.63599662 5.69081970
2.18731464 8.12905935 16.29512058
0.67822506 6.63599662 9.93181964
2.17844758 8.13332685 12.04882111
0.68110413 6.63319555 14.20853430
2.17764509 8.13541665 7.81131953
3.67706512 0.63831659 5.69081970
5.16918484 2.11152850 16.25584707
3.67706512 0.63831659 9.93181964
5.17654363 2.13590736 12.04554592
3.67665767 0.63139044 14.20868788
5.17648506 2.13773662 7.81131953
3.67706512 3.63715665 5.69081970
5.17546567 5.13249190 16.29275692
3.67706512 3.63715665 9.93181964
5.17705481 5.13508200 12.04851699
3.67668826 3.63457618 14.19631095
5.17648506 5.13657659 7.81131953
3.67706512 6.63599662 5.69081970
5.19755041 8.13994253 16.27223026
3.67706512 6.63599662 9.93181964
5.17827717 8.13389219 12.04656141
3.67920233 6.63329973 14.21149095
5.17648506 8.13541665 7.81131953
6.67590509 0.63831659 5.69081970
8.17399813 2.13879173 16.29903507
6.67590509 0.63831659 9.93181964
8.17614686 2.13637221 12.04909224
6.68110778 0.63646196 14.20938234
8.17532512 2.13773662 7.81131953
6.67590509 3.63715665 5.69081970
8.16960477 5.13948139 16.26393193
6.67590509 3.63715665 9.93181964
8.17625923 5.13513211 12.04770554
6.67599749 3.63494692 14.21021181
8.17532512 5.13657659 7.81131953
6.67590509 6.63599662 5.69081970
8.18699694 8.12333792 16.27449440
6.67590509 6.63599662 9.93181964
8.17776741 8.13327521 12.04779314
6.67835682 6.63269328 14.20986694
8.17532512 8.13541665 7.81131953
0.70600047 0.66101553 18.44028696
0.52600583 3.63461171 18.45411048
0.78609954 6.66785456 18.46691961
3.70543502 0.80268787 18.40677429
3.52618970 3.78037351 18.59793768
3.74951833 6.70673787 18.43038735
6.70476242 0.56124115 18.44420172
6.46177244 3.53470950 18.40276970
6.73658077 6.48644423 18.44675889
0.69344133 1.54268079 18.96393672
0.76852052 8.78843526 18.98161651
8.60322444 3.65886957 18.85107445
1.11253009 4.19371745 18.95800400
1.71304168 6.55739105 18.89666160
0.03631742 6.42660801 19.03678750
2.78374361 0.80279034 18.84466240
4.41981071 1.20445185 18.94489380
3.03160844 3.14705368 19.05126639
3.33594866 4.75674630 19.71651942
3.62384153 7.65441186 18.80060473
4.51201613 6.34929282 18.78869327
6.08279799 0.03272358 18.98511432
7.64312519 0.57043919 18.85095635
6.66293517 2.58827793 18.75620440
5.68186322 3.87387578 18.77999129
6.78175752 7.13789906 19.02625858
6.96568237 5.63864646 18.91376613
4.46389851 8.36671511 22.88264155
3.22619454 6.00046409 22.35708083
6.17361022 5.73252883 22.24091232
2.29707911 5.41936780 25.95398594
1.18893024 4.73214379 25.54500738
1.68983677 5.76272592 24.84736584
6.16961918 3.43338169 23.42616399
4.99999628 3.74328770 22.27454087
5.13715686 2.53342732 23.41160249
5.86043002 4.13316457 25.85351779
5.02863166 2.96197196 25.80127241
4.32760942 4.32345573 26.09411296
4.43141487 4.32691741 24.03009984
4.60001244 5.71515224 23.81579662
2.98160021 4.46752807 24.56702477
4.18423629 6.05389398 22.76096197
2.00626525 5.10168512 25.24636469
5.26426636 3.43079015 23.19326113
4.96414245 3.89613893 25.57846017
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40819
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40762
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40762
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40784
maximum and minimum number of plane-waves per node : 40819 40762
maximum number of plane-waves: 40819
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 45
IXMIN= -15 IYMIN= -15 IZMIN= -45
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 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 192 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 742428. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 32970. kBytes
fftplans : 30336. kBytes
grid : 89075. kBytes
one-center: 2395. kBytes
wavefun : 557652. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 91
(NGX = 96 NGY = 96 NGZ =280)
gives a total of 76531 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1025.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2625
Maximum index for augmentation-charges 1818 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.135
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.1492225E+05 (-0.4446257E+05)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 464355.14919020
-Hartree energ DENC = -560330.91339566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4801.46751770
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.01971134
eigenvalues EBANDS = -2005.74548558
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14922.24923919 eV
energy without entropy = 14922.22952786 energy(sigma->0) = 14922.24266875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.1328790E+05 (-0.1279879E+05)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 464355.14919020
-Hartree energ DENC = -560330.91339566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4801.46751770
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.00785304
eigenvalues EBANDS = -15293.61719050
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1634.34996990 eV
energy without entropy = 1634.35782294 energy(sigma->0) = 1634.35258758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6948
total energy-change (2. order) :-0.2876750E+04 (-0.2808715E+04)
number of electron 1025.0000000 magnetization
augmentation part 1025.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2759.81566181
Ewald energy TEWEN = 464355.14919020
-Hartree energ DENC = -560330.91339566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4801.46751770
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.02248932
eigenvalues EBANDS = -18170.35213154
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -1242.39960742 eV
energy without entropy = -1242.37711810 energy(sigma->0) = -1242.39211098
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