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 21:50:11
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 0.085 0.074 0.286- 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 0.254 0.244 0.517- 83 2.09 56 2.10 65 2.12 77 2.14 59 2.14 58 2.16 8 2.95 20 2.96
9 3.00 21 3.00 38 3.01 27 3.01 23 3.02 14 3.04 3 3.04 11 3.08
3 0.085 0.074 0.440- 94 2.12 106 2.12 58 2.12 70 2.13 57 2.14 59 2.15 39 2.98 50 2.99
38 2.99 14 3.00 9 3.00 21 3.00 15 3.00 40 3.01 52 3.02 4 3.02
4 0.252 0.241 0.362- 60 2.12 81 2.12 75 2.12 63 2.12 57 2.12 58 2.12 27 2.99 22 3.00
10 3.00 16 3.00 40 3.00 25 3.00 7 3.00 19 3.00 1 3.00 3 3.02
5 0.088 0.075 0.601- 109 1.93 68 2.13 92 2.14 56 2.14 104 2.15 59 2.33 17 2.98 41 2.99
23 3.00 11 3.00 2 3.16 38 3.16 14 3.17 50 3.19
6 0.252 0.241 0.209- 60 2.12 79 2.12 73 2.12 61 2.12 55 2.12 25 3.00 7 3.00 19 3.00
1 3.00 12 3.00 24 3.00 42 3.00 18 3.00
7 0.085 0.407 0.286- 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 43 3.00 13 3.00 40 3.00 10 3.00 4 3.00
8 0.253 0.572 0.517- 62 2.08 83 2.10 65 2.11 89 2.12 71 2.14 64 2.17 26 2.95 2 2.95
9 3.00 14 3.01 44 3.02 33 3.02 27 3.02 15 3.04 11 3.06 35 3.07
9 0.086 0.407 0.440- 58 2.11 64 2.11 94 2.13 100 2.13 65 2.14 63 2.16 27 2.98 3 3.00
38 3.00 2 3.00 15 3.00 8 3.00 44 3.01 45 3.02 4 3.02 10 3.02
10 0.252 0.574 0.362- 81 2.12 63 2.12 66 2.12 87 2.12 69 2.12 64 2.13 27 2.99 4 3.00
28 3.00 46 3.00 25 3.00 7 3.00 31 3.00 13 3.00 16 3.00 33 3.01
11 0.088 0.408 0.598- 110 1.98 62 2.09 56 2.11 92 2.16 98 2.18 65 2.24 5 3.00 17 3.02
8 3.06 2 3.08 47 3.09 38 3.12 44 3.13 29 3.25
12 0.252 0.574 0.209- 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 6 3.00 30 3.00 48 3.00 18 3.00
13 0.085 0.741 0.286- 67 2.12 108 2.12 102 2.12 69 2.12 72 2.12 66 2.12 54 3.00 48 3.00
18 3.00 12 3.00 49 3.00 1 3.00 7 3.00 52 3.00 46 3.00 16 3.00
14 0.250 0.906 0.516- 68 2.09 71 2.10 59 2.11 89 2.12 77 2.13 70 2.14 50 2.97 15 2.98
3 3.00 21 3.00 33 3.00 8 3.01 23 3.02 32 3.03 2 3.04 17 3.14
15 0.085 0.741 0.440- 106 2.12 70 2.12 64 2.12 100 2.12 71 2.14 69 2.15 14 2.98 50 2.99
44 2.99 3 3.00 33 3.00 51 3.00 9 3.00 16 3.01 52 3.02 10 3.02
16 0.252 0.907 0.362- 70 2.12 75 2.12 57 2.12 72 2.12 87 2.12 69 2.12 34 3.00 4 3.00
52 3.00 19 3.00 1 3.00 31 3.00 13 3.00 10 3.00 15 3.01 3 3.02
17 0.083 0.744 0.600- 111 1.94 104 2.09 62 2.11 68 2.13 98 2.16 71 2.31 53 2.97 5 2.98
35 3.01 11 3.02 50 3.13 14 3.14 44 3.14 8 3.16
18 0.252 0.907 0.209- 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 54 3.00 6 3.00 12 3.00
19 0.418 0.074 0.286- 73 2.12 90 2.12 72 2.12 78 2.12 75 2.12 60 2.12 36 3.00 18 3.00
24 3.00 6 3.00 34 3.00 31 3.00 37 3.00 16 3.00 22 3.00 4 3.00
20 0.583 0.242 0.516- 74 2.03 83 2.10 77 2.12 101 2.13 76 2.14 95 2.15 2 2.96 26 2.97
21 2.97 45 2.98 27 3.01 39 3.02 47 3.02 23 3.03 32 3.03 38 3.03
21 0.418 0.075 0.440- 77 2.11 58 2.12 76 2.12 70 2.12 88 2.13 75 2.17 20 2.97 14 3.00
27 3.00 2 3.00 3 3.00 32 3.00 39 3.02 33 3.02 4 3.03 22 3.03
22 0.585 0.241 0.362- 76 2.11 81 2.12 75 2.12 78 2.12 99 2.12 93 2.12 4 3.00 28 3.00
34 3.00 25 3.00 19 3.00 43 3.00 37 3.00 40 3.00 27 3.00 45 3.03
23 0.420 0.071 0.593- 112 2.02 68 2.10 86 2.11 74 2.12 77 2.14 56 2.15 29 2.83 5 3.00
32 3.02 41 3.02 14 3.02 2 3.02 20 3.03 35 3.04
24 0.585 0.241 0.209- 78 2.12 79 2.12 73 2.12 97 2.12 91 2.12 25 3.00 19 3.00 43 3.00
37 3.00 30 3.00 6 3.00 36 3.00 42 3.00
25 0.418 0.407 0.286- 79 2.12 84 2.12 66 2.12 78 2.12 81 2.12 60 2.12 30 3.00 24 3.00
12 3.00 6 3.00 28 3.00 31 3.00 43 3.00 22 3.00 10 3.00 4 3.00
26 0.581 0.572 0.517- 80 2.07 83 2.08 89 2.11 101 2.13 107 2.16 82 2.16 8 2.95 20 2.97
47 2.99 33 2.99 45 3.00 32 3.00 27 3.00 44 3.03 51 3.04 35 3.08
27 0.418 0.408 0.438- 83 2.11 81 2.11 64 2.11 58 2.12 82 2.12 76 2.13 33 2.98 9 2.98
10 2.99 4 2.99 28 2.99 45 3.00 21 3.00 22 3.00 26 3.00 20 3.01
28 0.585 0.574 0.362- 82 2.12 81 2.12 87 2.12 99 2.12 84 2.12 105 2.12 27 2.99 25 3.00
10 3.00 22 3.00 31 3.00 43 3.00 49 3.00 46 3.00 34 3.00 33 3.01
29 0.436 0.368 0.626- 113 1.91 74 2.08 56 2.19 112 2.45 116 2.47 80 2.49 23 2.83 47 2.95
11 3.25 35 3.38
30 0.585 0.574 0.209- 84 2.12 79 2.12 85 2.12 97 2.12 103 2.12 25 3.00 43 3.00 31 3.00
49 3.00 24 3.00 12 3.00 36 3.00 48 3.00
31 0.418 0.741 0.286- 85 2.12 90 2.12 84 2.12 87 2.12 72 2.12 66 2.12 36 3.00 30 3.00
18 3.00 12 3.00 19 3.00 25 3.00 49 3.00 34 3.00 28 3.00 16 3.00
32 0.587 0.905 0.516- 107 2.10 86 2.10 95 2.12 89 2.13 77 2.14 88 2.14 51 2.98 50 2.99
33 3.00 39 3.00 21 3.00 26 3.00 23 3.02 20 3.03 14 3.03 41 3.13
33 0.419 0.739 0.440- 82 2.11 64 2.11 88 2.13 70 2.13 89 2.14 87 2.15 27 2.98 26 2.99
51 3.00 32 3.00 15 3.00 14 3.00 28 3.01 10 3.01 21 3.02 8 3.02
34 0.585 0.907 0.362- 88 2.12 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 0.417 0.734 0.599- 114 1.94 62 2.09 80 2.09 68 2.17 86 2.18 89 2.27 17 3.01 53 3.02
23 3.04 8 3.07 26 3.08 14 3.16 32 3.17 29 3.38
36 0.585 0.907 0.209- 90 2.12 73 2.12 85 2.12 91 2.12 103 2.12 19 3.00 31 3.00 37 3.00
49 3.00 18 3.00 24 3.00 54 3.00 30 3.00
37 0.752 0.074 0.286- 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 49 3.00 1 3.00 19 3.00 52 3.00 34 3.00 40 3.00
38 0.920 0.239 0.516- 92 2.10 59 2.11 95 2.12 65 2.12 101 2.14 94 2.15 50 2.98 3 2.99
9 3.00 39 3.00 45 3.00 2 3.01 20 3.03 44 3.04 47 3.08 41 3.11
39 0.753 0.073 0.440- 106 2.11 94 2.12 88 2.12 95 2.13 76 2.14 93 2.14 3 2.98 50 2.99
51 2.99 32 3.00 38 3.00 52 3.00 45 3.01 40 3.01 21 3.02 34 3.02
40 0.918 0.241 0.362- 94 2.12 63 2.12 57 2.12 96 2.12 99 2.12 93 2.12 46 3.00 4 3.00
52 3.00 7 3.00 1 3.00 43 3.00 37 3.00 22 3.00 39 3.01 3 3.01
41 0.755 0.073 0.599- 115 1.96 92 2.11 104 2.12 74 2.12 86 2.14 95 2.28 53 2.99 5 2.99
23 3.02 47 3.03 38 3.11 50 3.11 32 3.13 20 3.16
42 0.918 0.241 0.209- 96 2.12 61 2.12 55 2.12 97 2.12 91 2.12 7 3.00 1 3.00 43 3.00
37 3.00 48 3.00 54 3.00 6 3.00 24 3.00
43 0.752 0.407 0.286- 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 25 3.00 49 3.00 46 3.00 28 3.00 40 3.00
44 0.918 0.577 0.516- 98 2.07 107 2.10 71 2.10 101 2.14 65 2.14 100 2.15 50 2.97 51 2.99
15 2.99 45 3.00 9 3.01 8 3.02 26 3.03 38 3.04 47 3.06 11 3.13
45 0.751 0.407 0.440- 82 2.12 76 2.12 101 2.12 100 2.13 94 2.13 99 2.17 20 2.98 26 3.00
27 3.00 51 3.00 44 3.00 38 3.00 39 3.01 9 3.02 22 3.03 28 3.03
46 0.918 0.574 0.362- 100 2.12 63 2.12 99 2.12 69 2.12 102 2.12 105 2.12 7 3.00 40 3.00
10 3.00 43 3.00 13 3.00 49 3.00 28 3.00 52 3.00 51 3.01 15 3.02
47 0.745 0.409 0.594- 116 2.05 80 2.08 74 2.12 98 2.14 101 2.15 92 2.18 29 2.95 53 2.98
26 2.99 20 3.02 41 3.03 44 3.06 38 3.08 11 3.09
48 0.918 0.574 0.209- 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 0.752 0.741 0.286- 103 2.12 105 2.12 108 2.12 102 2.12 90 2.12 84 2.12 54 3.00 48 3.00
36 3.00 30 3.00 13 3.00 37 3.00 31 3.00 43 3.00 52 3.00 46 3.00
50 0.920 0.907 0.516- 104 2.09 71 2.12 95 2.12 59 2.12 107 2.13 106 2.14 44 2.97 14 2.97
38 2.98 39 2.99 15 2.99 3 2.99 32 2.99 51 3.00 41 3.11 17 3.13
51 0.752 0.741 0.439- 88 2.12 106 2.12 82 2.12 100 2.12 107 2.13 105 2.14 32 2.98 39 2.99
44 2.99 33 3.00 50 3.00 45 3.00 15 3.00 34 3.01 52 3.01 28 3.01
52 0.918 0.907 0.362- 106 2.12 57 2.12 93 2.12 69 2.12 108 2.12 105 2.12 1 3.00 16 3.00
40 3.00 37 3.00 13 3.00 49 3.00 46 3.00 34 3.00 39 3.00 51 3.01
53 0.753 0.740 0.600- 117 1.92 98 2.09 86 2.12 104 2.14 80 2.15 107 2.32 17 2.97 47 2.98
41 2.99 35 3.02 44 3.13 32 3.14 50 3.16 26 3.17
54 0.918 0.907 0.209- 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 18 3.00 42 3.00 36 3.00 48 3.00
55 0.085 0.074 0.209- 1 2.12 54 2.12 42 2.12 18 2.12 6 2.12
56 0.254 0.243 0.593- 2 2.10 11 2.11 5 2.14 23 2.15 29 2.19
57 0.085 0.074 0.362- 52 2.12 40 2.12 16 2.12 1 2.12 4 2.12 3 2.14
58 0.252 0.241 0.439- 9 2.11 21 2.12 27 2.12 3 2.12 4 2.12 2 2.16
59 0.086 0.074 0.517- 38 2.11 14 2.11 50 2.12 2 2.14 3 2.15 5 2.33
60 0.252 0.241 0.286- 6 2.12 4 2.12 25 2.12 19 2.12 7 2.12 1 2.12
61 0.085 0.407 0.209- 7 2.12 48 2.12 42 2.12 12 2.12 6 2.12
62 0.247 0.577 0.592- 8 2.08 35 2.09 11 2.09 17 2.11
63 0.085 0.407 0.362- 46 2.12 40 2.12 10 2.12 7 2.12 4 2.12 9 2.16
64 0.252 0.574 0.439- 9 2.11 27 2.11 33 2.11 15 2.12 10 2.13 8 2.17
65 0.085 0.408 0.517- 8 2.11 2 2.12 38 2.12 9 2.14 44 2.14 11 2.24
66 0.252 0.574 0.286- 12 2.12 25 2.12 7 2.12 10 2.12 31 2.12 13 2.12
67 0.085 0.741 0.209- 13 2.12 54 2.12 48 2.12 18 2.12 12 2.12
68 0.252 0.908 0.591- 14 2.09 23 2.10 5 2.13 17 2.13 35 2.17
69 0.085 0.741 0.362- 52 2.12 46 2.12 13 2.12 16 2.12 10 2.12 15 2.15
70 0.252 0.907 0.439- 15 2.12 16 2.12 21 2.12 3 2.13 33 2.13 14 2.14
71 0.085 0.740 0.517- 44 2.10 14 2.10 50 2.12 15 2.14 8 2.14 17 2.31
72 0.252 0.907 0.286- 18 2.12 19 2.12 1 2.12 16 2.12 31 2.12 13 2.12
73 0.418 0.074 0.209- 19 2.12 36 2.12 18 2.12 24 2.12 6 2.12
74 0.587 0.236 0.589- 20 2.03 29 2.08 23 2.12 47 2.12 41 2.12
75 0.418 0.074 0.362- 34 2.12 16 2.12 22 2.12 19 2.12 4 2.12 21 2.17
76 0.585 0.241 0.438- 22 2.11 45 2.12 21 2.12 27 2.13 39 2.14 20 2.14
77 0.419 0.072 0.516- 21 2.11 20 2.12 14 2.13 2 2.14 32 2.14 23 2.14
78 0.585 0.241 0.286- 24 2.12 25 2.12 19 2.12 22 2.12 43 2.12 37 2.12
79 0.418 0.407 0.209- 25 2.12 30 2.12 12 2.12 24 2.12 6 2.12
80 0.584 0.574 0.591- 26 2.07 47 2.08 35 2.09 53 2.15 29 2.49
81 0.418 0.407 0.362- 27 2.11 28 2.12 10 2.12 22 2.12 25 2.12 4 2.12
82 0.585 0.574 0.439- 33 2.11 45 2.12 28 2.12 27 2.12 51 2.12 26 2.16
83 0.418 0.407 0.514- 26 2.08 2 2.09 8 2.10 20 2.10 27 2.11
84 0.585 0.574 0.286- 30 2.12 25 2.12 31 2.12 43 2.12 28 2.12 49 2.12
85 0.418 0.741 0.209- 31 2.12 36 2.12 30 2.12 18 2.12 12 2.12
86 0.587 0.906 0.592- 32 2.10 23 2.11 53 2.12 41 2.14 35 2.18
87 0.418 0.741 0.362- 34 2.12 28 2.12 31 2.12 16 2.12 10 2.12 33 2.15
88 0.585 0.907 0.439- 51 2.12 34 2.12 39 2.12 33 2.13 21 2.13 32 2.14
89 0.418 0.740 0.517- 26 2.11 8 2.12 14 2.12 32 2.13 33 2.14 35 2.27
90 0.585 0.907 0.286- 36 2.12 19 2.12 31 2.12 37 2.12 34 2.12 49 2.12
91 0.752 0.074 0.209- 37 2.12 54 2.12 36 2.12 42 2.12 24 2.12
92 0.919 0.239 0.592- 38 2.10 41 2.11 5 2.14 11 2.16 47 2.18
93 0.752 0.074 0.362- 52 2.12 34 2.12 37 2.12 40 2.12 22 2.12 39 2.14
94 0.919 0.241 0.439- 3 2.12 39 2.12 40 2.12 9 2.13 45 2.13 38 2.15
95 0.752 0.074 0.516- 38 2.12 32 2.12 50 2.12 39 2.13 20 2.15 41 2.28
96 0.918 0.241 0.286- 42 2.12 7 2.12 1 2.12 40 2.12 43 2.12 37 2.12
97 0.752 0.407 0.209- 43 2.12 48 2.12 30 2.12 42 2.12 24 2.12
98 0.915 0.576 0.591- 44 2.07 53 2.09 47 2.14 17 2.16 11 2.18
99 0.752 0.407 0.362- 46 2.12 28 2.12 43 2.12 40 2.12 22 2.12 45 2.17
100 0.919 0.574 0.439- 46 2.12 15 2.12 51 2.12 9 2.13 45 2.13 44 2.15
101 0.752 0.407 0.517- 45 2.12 20 2.13 26 2.13 44 2.14 38 2.14 47 2.15
102 0.918 0.574 0.286- 48 2.12 7 2.12 43 2.12 13 2.12 46 2.12 49 2.12
103 0.752 0.741 0.209- 49 2.12 54 2.12 36 2.12 48 2.12 30 2.12
104 0.920 0.907 0.591- 17 2.09 50 2.09 41 2.12 53 2.14 5 2.15
105 0.752 0.741 0.362- 49 2.12 52 2.12 34 2.12 46 2.12 28 2.12 51 2.14
106 0.919 0.907 0.439- 39 2.11 15 2.12 52 2.12 3 2.12 51 2.12 50 2.14
107 0.752 0.740 0.516- 44 2.10 32 2.10 50 2.13 51 2.13 26 2.16 53 2.32
108 0.918 0.907 0.286- 54 2.12 1 2.12 37 2.12 13 2.12 52 2.12 49 2.12
109 0.095 0.084 0.671- 119 1.02 118 1.02 5 1.93
110 0.062 0.414 0.669- 121 0.94 120 0.99 11 1.98
111 0.084 0.747 0.670- 123 0.96 122 1.02 17 1.94
112 0.434 0.121 0.664- 125 0.98 124 1.01 23 2.02 29 2.45
113 0.377 0.420 0.690- 126 0.92 29 1.91
114 0.420 0.747 0.669- 129 0.88 128 1.01 35 1.94
115 0.758 0.068 0.669- 130 0.97 131 1.02 41 1.96
116 0.683 0.388 0.665- 133 0.89 132 1.03 47 2.05 29 2.47
117 0.751 0.729 0.670- 134 0.84 135 0.98 53 1.92
118 0.105 0.182 0.689- 109 1.02
119 0.107 0.991 0.692- 109 1.02
120 0.966 0.379 0.682- 110 0.99
121 0.077 0.511 0.681- 110 0.94
122 0.185 0.742 0.687- 111 1.02
123 0.001 0.773 0.690- 111 0.96
124 0.342 0.109 0.685- 112 1.01
125 0.529 0.119 0.681- 112 0.98
126 0.279 0.394 0.691- 113 0.92
127 0.295 0.587 0.784- 151 1.19
128 0.415 0.845 0.687- 114 1.01
129 0.432 0.669 0.688- 114 0.88
130 0.723 0.976 0.684- 115 0.97
131 0.862 0.088 0.683- 115 1.02
132 0.713 0.290 0.681- 116 1.03
133 0.662 0.463 0.685- 116 0.89
134 0.676 0.752 0.686- 117 0.84
135 0.806 0.659 0.690- 117 0.98
136 0.246 0.185 0.818-
137 0.164 0.483 0.775- 151 0.99
138 0.934 0.534 0.813-
139 0.195 0.493 0.923- 152 0.78
140 0.127 0.608 0.912- 152 0.91
141 0.234 0.609 0.938- 152 0.78
142 0.606 0.484 0.829- 153 0.88
143 0.563 0.568 0.778- 153 0.97
144 0.644 0.411 0.794- 153 0.88
145 0.515 0.293 0.858- 154 0.93
146 0.543 0.214 0.819- 154 0.92
147 0.383 0.247 0.829- 154 0.87
148 0.433 0.428 0.794- 153 1.38 149 1.46 154 1.64 151 1.96
149 0.383 0.494 0.840- 148 1.46 150 1.48 151 1.71
150 0.340 0.555 0.887- 152 1.30 149 1.48
151 0.227 0.493 0.804- 137 0.99 127 1.19 149 1.71 148 1.96
152 0.220 0.570 0.913- 139 0.78 141 0.78 140 0.91 150 1.30
153 0.577 0.481 0.799- 144 0.88 142 0.88 143 0.97 148 1.38
154 0.472 0.283 0.828- 147 0.87 146 0.92 145 0.93 148 1.64
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)
0.085111500 0.074131630 0.285754190
0.253998620 0.243505170 0.516926500
0.084829140 0.074358310 0.439599440
0.251778170 0.240798300 0.362243030
0.087680380 0.075036580 0.601079730
0.251778170 0.240798300 0.209265360
0.085111500 0.407464970 0.285754190
0.253158240 0.571643690 0.517308000
0.085989780 0.407393330 0.440145840
0.251778170 0.574131630 0.362243030
0.088074490 0.408447630 0.597822720
0.251778170 0.574131630 0.209265360
0.085111500 0.740798300 0.285754190
0.250037090 0.906130110 0.515909670
0.085252670 0.740962700 0.439622150
0.251778170 0.907464970 0.362243030
0.083107650 0.743782150 0.600108760
0.251778170 0.907464970 0.209265360
0.418444840 0.074131630 0.285754190
0.583130280 0.241780140 0.515808010
0.418115450 0.074762880 0.440356420
0.585111500 0.240798300 0.362243030
0.419881990 0.070564900 0.593386650
0.585111500 0.240798300 0.209265360
0.418444840 0.407464970 0.285754190
0.581218370 0.571541290 0.516646080
0.417701720 0.407938250 0.438467710
0.585111500 0.574131630 0.362243030
0.435862390 0.367641470 0.626471920
0.585111500 0.574131630 0.209265360
0.418444840 0.740798300 0.285754190
0.587260340 0.905371400 0.515862460
0.418692440 0.739347400 0.439795190
0.585111500 0.907464970 0.362243030
0.417256810 0.733577660 0.598919760
0.585111500 0.907464970 0.209265360
0.751778170 0.074131630 0.285754190
0.919762010 0.239260780 0.516272540
0.753412770 0.073032690 0.439564570
0.918444840 0.240798300 0.362243030
0.755018960 0.072837530 0.598679100
0.918444840 0.240798300 0.209265360
0.751778170 0.407464970 0.285754190
0.917958790 0.577139990 0.516183280
0.750822050 0.407435620 0.440353570
0.918444840 0.574131630 0.362243030
0.745241370 0.409183080 0.594254010
0.918444840 0.574131630 0.209265360
0.751778170 0.740798300 0.285754190
0.919643450 0.907471880 0.515754490
0.751701460 0.740955430 0.439447220
0.918444840 0.907464970 0.362243030
0.752911640 0.740258620 0.600175450
0.918444840 0.907464970 0.209265360
0.085111500 0.074131630 0.209265360
0.254260400 0.243375430 0.592630860
0.085111500 0.074131630 0.362243030
0.251674680 0.240849710 0.438843320
0.086244490 0.074440660 0.516984050
0.251778170 0.240798300 0.285754190
0.085111500 0.407464970 0.209265360
0.246790080 0.577453590 0.592189710
0.085111500 0.407464970 0.362243030
0.251509190 0.574146630 0.438921430
0.084768600 0.407714430 0.517180240
0.251778170 0.574131630 0.285754190
0.085111500 0.740798300 0.209265360
0.252167340 0.908040260 0.591472930
0.085111500 0.740798300 0.362243030
0.251805900 0.907234120 0.438694870
0.085109980 0.740469830 0.516665110
0.251778170 0.907464970 0.285754190
0.418444840 0.074131630 0.209265360
0.587153530 0.235570630 0.589036740
0.418444840 0.074131630 0.362243030
0.585210770 0.240520500 0.438450960
0.418546860 0.072442340 0.516329330
0.585111500 0.240798300 0.285754190
0.418444840 0.407464970 0.209265360
0.584105260 0.573963140 0.591137160
0.418444840 0.407464970 0.362243030
0.585042560 0.574063430 0.438672560
0.418087520 0.407085550 0.514482340
0.585111500 0.574131630 0.285754190
0.418444840 0.740798300 0.209265360
0.586658310 0.905925790 0.591600510
0.418444840 0.740798300 0.362243030
0.585325070 0.907183890 0.438582810
0.417920180 0.740385320 0.516983850
0.585111500 0.907464970 0.285754190
0.751778170 0.074131630 0.209265360
0.918680160 0.239423500 0.592123920
0.751778170 0.074131630 0.362243030
0.918676900 0.240722100 0.438728370
0.752284460 0.073641320 0.516361760
0.918444840 0.240798300 0.285754190
0.751778170 0.407464970 0.209265360
0.914683180 0.575864870 0.590705740
0.751778170 0.407464970 0.362243030
0.918627320 0.574126090 0.438659820
0.751904520 0.407340590 0.516791430
0.918444840 0.574131630 0.285754190
0.751778170 0.740798300 0.209265360
0.920165680 0.906879430 0.591242430
0.751778170 0.740798300 0.362243030
0.918816420 0.907195630 0.438618950
0.751744980 0.740267600 0.516419840
0.918444840 0.907464970 0.285754190
0.095154620 0.084065030 0.670771050
0.062244460 0.414319700 0.668659560
0.083888660 0.746787690 0.670042820
0.434282610 0.121454780 0.664272010
0.377494430 0.420429880 0.690436480
0.419892480 0.746890700 0.668902400
0.757628240 0.068075020 0.669406390
0.682731500 0.388396040 0.664922170
0.751410230 0.728648820 0.669503910
0.104681590 0.182319600 0.689087410
0.107182450 0.991233590 0.691622070
0.966033510 0.378623240 0.681517390
0.077122830 0.510703970 0.681273610
0.184753950 0.742465300 0.687056970
0.001062400 0.772876180 0.690092070
0.341900190 0.109441650 0.684845410
0.528933590 0.119114690 0.681393570
0.278865820 0.393990250 0.691080480
0.294902630 0.586998980 0.783909250
0.415201530 0.844979840 0.686730250
0.431842340 0.668929590 0.687595490
0.723185020 0.975799350 0.684002220
0.862087610 0.087860610 0.682506100
0.713499180 0.289795160 0.680546960
0.661629900 0.463283290 0.684962180
0.675722150 0.751975990 0.685699570
0.806345260 0.659219620 0.689984660
0.246361090 0.184883330 0.818485710
0.164179480 0.482509150 0.775200860
0.933618680 0.533739030 0.812863480
0.195124390 0.493260520 0.923376690
0.127488220 0.608367760 0.912428430
0.233793020 0.608532380 0.938165400
0.606301090 0.484077670 0.828887550
0.562981900 0.567610150 0.778187710
0.643855270 0.411239590 0.793709720
0.515293720 0.293149810 0.858256950
0.542574680 0.213757080 0.819262710
0.382813810 0.247001390 0.828823370
0.433191340 0.428041190 0.794056220
0.383337190 0.494010590 0.839524790
0.339797750 0.555439630 0.886976510
0.227222120 0.492914760 0.804448980
0.220472590 0.569936530 0.913293080
0.576860270 0.480659970 0.798502310
0.472499900 0.283332140 0.827889360
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)
0.08511150 0.07413163 0.28575419
0.25399862 0.24350517 0.51692650
0.08482914 0.07435831 0.43959944
0.25177817 0.24079830 0.36224303
0.08768038 0.07503658 0.60107973
0.25177817 0.24079830 0.20926536
0.08511150 0.40746497 0.28575419
0.25315824 0.57164369 0.51730800
0.08598978 0.40739333 0.44014584
0.25177817 0.57413163 0.36224303
0.08807449 0.40844763 0.59782272
0.25177817 0.57413163 0.20926536
0.08511150 0.74079830 0.28575419
0.25003709 0.90613011 0.51590967
0.08525267 0.74096270 0.43962215
0.25177817 0.90746497 0.36224303
0.08310765 0.74378215 0.60010876
0.25177817 0.90746497 0.20926536
0.41844484 0.07413163 0.28575419
0.58313028 0.24178014 0.51580801
0.41811545 0.07476288 0.44035642
0.58511150 0.24079830 0.36224303
0.41988199 0.07056490 0.59338665
0.58511150 0.24079830 0.20926536
0.41844484 0.40746497 0.28575419
0.58121837 0.57154129 0.51664608
0.41770172 0.40793825 0.43846771
0.58511150 0.57413163 0.36224303
0.43586239 0.36764147 0.62647192
0.58511150 0.57413163 0.20926536
0.41844484 0.74079830 0.28575419
0.58726034 0.90537140 0.51586246
0.41869244 0.73934740 0.43979519
0.58511150 0.90746497 0.36224303
0.41725681 0.73357766 0.59891976
0.58511150 0.90746497 0.20926536
0.75177817 0.07413163 0.28575419
0.91976201 0.23926078 0.51627254
0.75341277 0.07303269 0.43956457
0.91844484 0.24079830 0.36224303
0.75501896 0.07283753 0.59867910
0.91844484 0.24079830 0.20926536
0.75177817 0.40746497 0.28575419
0.91795879 0.57713999 0.51618328
0.75082205 0.40743562 0.44035357
0.91844484 0.57413163 0.36224303
0.74524137 0.40918308 0.59425401
0.91844484 0.57413163 0.20926536
0.75177817 0.74079830 0.28575419
0.91964345 0.90747188 0.51575449
0.75170146 0.74095543 0.43944722
0.91844484 0.90746497 0.36224303
0.75291164 0.74025862 0.60017545
0.91844484 0.90746497 0.20926536
0.08511150 0.07413163 0.20926536
0.25426040 0.24337543 0.59263086
0.08511150 0.07413163 0.36224303
0.25167468 0.24084971 0.43884332
0.08624449 0.07444066 0.51698405
0.25177817 0.24079830 0.28575419
0.08511150 0.40746497 0.20926536
0.24679008 0.57745359 0.59218971
0.08511150 0.40746497 0.36224303
0.25150919 0.57414663 0.43892143
0.08476860 0.40771443 0.51718024
0.25177817 0.57413163 0.28575419
0.08511150 0.74079830 0.20926536
0.25216734 0.90804026 0.59147293
0.08511150 0.74079830 0.36224303
0.25180590 0.90723412 0.43869487
0.08510998 0.74046983 0.51666511
0.25177817 0.90746497 0.28575419
0.41844484 0.07413163 0.20926536
0.58715353 0.23557063 0.58903674
0.41844484 0.07413163 0.36224303
0.58521077 0.24052050 0.43845096
0.41854686 0.07244234 0.51632933
0.58511150 0.24079830 0.28575419
0.41844484 0.40746497 0.20926536
0.58410526 0.57396314 0.59113716
0.41844484 0.40746497 0.36224303
0.58504256 0.57406343 0.43867256
0.41808752 0.40708555 0.51448234
0.58511150 0.57413163 0.28575419
0.41844484 0.74079830 0.20926536
0.58665831 0.90592579 0.59160051
0.41844484 0.74079830 0.36224303
0.58532507 0.90718389 0.43858281
0.41792018 0.74038532 0.51698385
0.58511150 0.90746497 0.28575419
0.75177817 0.07413163 0.20926536
0.91868016 0.23942350 0.59212392
0.75177817 0.07413163 0.36224303
0.91867690 0.24072210 0.43872837
0.75228446 0.07364132 0.51636176
0.91844484 0.24079830 0.28575419
0.75177817 0.40746497 0.20926536
0.91468318 0.57586487 0.59070574
0.75177817 0.40746497 0.36224303
0.91862732 0.57412609 0.43865982
0.75190452 0.40734059 0.51679143
0.91844484 0.57413163 0.28575419
0.75177817 0.74079830 0.20926536
0.92016568 0.90687943 0.59124243
0.75177817 0.74079830 0.36224303
0.91881642 0.90719563 0.43861895
0.75174498 0.74026760 0.51641984
0.91844484 0.90746497 0.28575419
0.09515462 0.08406503 0.67077105
0.06224446 0.41431970 0.66865956
0.08388866 0.74678769 0.67004282
0.43428261 0.12145478 0.66427201
0.37749443 0.42042988 0.69043648
0.41989248 0.74689070 0.66890240
0.75762824 0.06807502 0.66940639
0.68273150 0.38839604 0.66492217
0.75141023 0.72864882 0.66950391
0.10468159 0.18231960 0.68908741
0.10718245 0.99123359 0.69162207
0.96603351 0.37862324 0.68151739
0.07712283 0.51070397 0.68127361
0.18475395 0.74246530 0.68705697
0.00106240 0.77287618 0.69009207
0.34190019 0.10944165 0.68484541
0.52893359 0.11911469 0.68139357
0.27886582 0.39399025 0.69108048
0.29490263 0.58699898 0.78390925
0.41520153 0.84497984 0.68673025
0.43184234 0.66892959 0.68759549
0.72318502 0.97579935 0.68400222
0.86208761 0.08786061 0.68250610
0.71349918 0.28979516 0.68054696
0.66162990 0.46328329 0.68496218
0.67572215 0.75197599 0.68569957
0.80634526 0.65921962 0.68998466
0.24636109 0.18488333 0.81848571
0.16417948 0.48250915 0.77520086
0.93361868 0.53373903 0.81286348
0.19512439 0.49326052 0.92337669
0.12748822 0.60836776 0.91242843
0.23379302 0.60853238 0.93816540
0.60630109 0.48407767 0.82888755
0.56298190 0.56761015 0.77818771
0.64385527 0.41123959 0.79370972
0.51529372 0.29314981 0.85825695
0.54257468 0.21375708 0.81926271
0.38281381 0.24700139 0.82882337
0.43319134 0.42804119 0.79405622
0.38333719 0.49401059 0.83952479
0.33979775 0.55543963 0.88697651
0.22722212 0.49291476 0.80444898
0.22047259 0.56993653 0.91329308
0.57686027 0.48065997 0.79850231
0.47249990 0.28333214 0.82788936
position of ions in cartesian coordinates (Angst):
0.76570731 0.66692669 7.92196341
2.28510366 2.19069913 14.33075336
0.76316705 0.66896602 12.18701528
2.26512734 2.16634672 10.04246352
0.78881829 0.67506809 16.66373335
2.26512734 2.16634672 5.80146358
0.76570731 3.66576675 7.92196341
2.27754317 5.14280389 14.34132968
0.77360878 3.66512224 12.20216312
2.26512734 5.16518669 10.04246352
0.79236391 3.67460727 16.57343927
2.26512734 5.16518669 5.80146358
0.76570731 6.66460672 7.92196341
2.24946368 8.15201766 14.30256378
0.76697735 6.66608575 12.18764486
2.26512734 8.16402675 10.04246352
0.74767964 6.69145099 16.63681515
2.26512734 8.16402675 5.80146358
3.76454737 0.66692669 7.92196341
5.24614323 2.17517987 14.29974546
3.76158401 0.67260575 12.20800103
5.26396731 2.16634672 10.04246352
3.77747672 0.63483853 16.45045810
5.26396731 2.16634672 5.80146358
3.76454737 3.66576675 7.92196341
5.22894269 5.14188265 14.32297928
3.75786188 3.67002462 12.15564032
5.26396731 5.16518669 10.04246352
3.92124471 3.30749384 17.36768104
5.26396731 5.16518669 5.80146358
3.76454737 6.66460672 7.92196341
5.28329939 8.14519191 14.30125498
3.76677491 6.65155367 12.19244205
5.26396731 8.16402675 10.04246352
3.75385924 6.59964609 16.60385251
5.26396731 8.16402675 5.80146358
6.76338734 0.66692669 7.92196341
8.27465732 2.15251439 14.31262363
6.77809305 0.65704006 12.18604857
8.26280737 2.16634672 10.04246352
6.79254317 0.65528430 16.59718069
8.26280737 2.16634672 5.80146358
6.76338734 3.66576675 7.92196341
8.25843461 5.19225146 14.31014907
6.75478559 3.66550270 12.20792202
8.26280737 5.16518669 10.04246352
6.70457889 3.68122376 16.47450392
8.26280737 5.16518669 5.80146358
6.76338734 6.66460672 7.92196341
8.27359069 8.16408892 14.29826173
6.76269722 6.66602035 12.18279528
8.26280737 8.16402675 10.04246352
6.77358463 6.65975148 16.63866400
8.26280737 8.16402675 5.80146358
0.76570731 0.66692669 5.80146358
2.28745877 2.18953192 16.42950533
0.76570731 0.66692669 10.04246352
2.26419629 2.16680923 12.16605336
0.77590028 0.66970689 14.33234882
2.26512734 2.16634672 7.92196341
0.76570731 3.66576675 5.80146358
2.22025189 5.19507277 16.41727533
0.76570731 3.66576675 10.04246352
2.26270746 5.16532164 12.16821880
0.76262241 3.66801102 14.33778779
2.26512734 5.16518669 7.92196341
0.76570731 6.66460672 5.80146358
2.26862852 8.16920236 16.39740404
0.76570731 6.66460672 10.04246352
2.26537682 8.16194991 12.16193788
0.76569364 6.66165163 14.32350684
2.26512734 8.16402675 7.92196341
3.76454737 0.66692669 5.80146358
5.28233848 2.11931588 16.32986554
3.76454737 0.66692669 10.04246352
5.26486040 2.16384749 12.15517596
3.76546520 0.65172896 14.31419802
5.26396731 2.16634672 7.92196341
3.76454737 3.66576675 5.80146358
5.25491465 5.16367087 16.38809549
3.76454737 3.66576675 10.04246352
5.26334709 5.16457313 12.16131938
3.76133274 3.66235329 14.26299391
5.26396731 5.16518669 7.92196341
3.76454737 6.66460672 5.80146358
5.27788322 8.15017949 16.40094094
3.76454737 6.66460672 10.04246352
5.26588870 8.16149801 12.15883124
3.75982726 6.66089134 14.33234327
5.26396731 8.16402675 7.92196341
6.76338734 0.66692669 5.80146358
8.26492443 2.15397831 16.41545143
6.76338734 0.66692669 10.04246352
8.26489510 2.16566119 12.16286660
6.76794219 0.66251561 14.31509707
8.26280737 2.16634672 7.92196341
6.76338734 3.66576675 5.80146358
8.22896552 5.18077982 16.37613523
6.76338734 3.66576675 10.04246352
8.26444906 5.16513685 12.16096619
6.76452405 3.66464776 14.32700881
8.26280737 5.16518669 7.92196341
6.76338734 6.66460672 5.80146358
8.27828894 8.15875893 16.39101389
6.76338734 6.66460672 10.04246352
8.26615030 8.16160363 12.15983315
6.76308875 6.65983227 14.31670722
8.26280737 8.16402675 7.92196341
0.85606044 0.75629272 18.59578582
0.55998353 3.72743547 18.53724898
0.75470601 6.71849039 18.57559710
3.90703219 1.09267036 18.41561293
3.39613619 3.78240582 19.14097054
3.77757109 6.71941712 18.54398124
6.81601761 0.61243828 18.55795335
6.14220759 3.49421274 18.43363732
6.76007716 6.55530368 18.56065690
0.94177002 1.64024193 19.10357027
0.96426906 8.91765282 19.17383865
8.69093979 3.40629155 18.89370660
0.69383708 4.59455848 18.88694829
1.66214261 6.67960392 19.04728038
0.00955790 6.95319601 19.13142246
3.07591190 0.98459399 18.98596930
4.75856162 1.07161769 18.89027394
2.50882193 3.54454116 19.15882415
2.65309741 5.28094806 21.73231614
3.73536887 7.60187803 19.03822272
3.88507825 6.01803844 19.06220977
6.50614850 8.77879837 18.96259355
7.75578843 0.79043974 18.92111661
6.41900964 2.60714795 18.86680337
5.95236663 4.16793738 18.98920652
6.07914784 6.76516703 19.00964918
7.25430126 5.93068250 19.12844473
2.21639247 1.66330658 22.69087934
1.47704398 4.34090322 21.49089344
8.39931913 4.80179386 22.53501426
1.75544048 4.43762813 25.59877198
1.14695032 5.47319272 25.29525336
2.10332358 5.47467373 26.00875938
5.45459988 4.35501444 22.97924955
5.06487792 5.10651607 21.57369788
5.79245681 3.69972520 22.00401457
4.63585026 2.63732813 23.79345742
4.88128396 1.92306985 22.71242011
3.44399210 2.22215295 22.97747029
3.89721455 3.85088113 22.01362059
3.44870070 4.44437615 23.27414575
3.05699725 4.99702374 24.58964979
2.04420835 4.43451750 22.30173907
1.98348607 5.12744539 25.31922406
5.18973496 4.32426703 22.13687954
4.25085480 2.54900326 22.95157673
--------------------------------------------------------------------------------------------------------
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 742477. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 33019. 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 2638
Maximum index for augmentation-charges 1822 (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) : 0.1494119E+05 (-0.4450040E+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 = 467926.80757585
-Hartree energ DENC = -563887.78475649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4802.20849822
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = 0.00187360
eigenvalues EBANDS = -2002.31861152
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14941.18628087 eV
energy without entropy = 14941.18440727 energy(sigma->0) = 14941.18565634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) :-0.1328854E+05 (-0.1280205E+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 = 467926.80757585
-Hartree energ DENC = -563887.78475649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4802.20849822
PAW double counting = 82476.61415358 -81482.61018823
entropy T*S EENTRO = -0.01789179
eigenvalues EBANDS = -15290.83864246
atomic energy EATOM = 104348.45207405
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1652.64648454 eV
energy without entropy = 1652.66437633 energy(sigma->0) = 1652.65244847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------