iterations/neb0_image03_iter55_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 20:30:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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 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 F 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 = 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 = 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.824- 48 1.65 36 2.35 16 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.64 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.349 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.539 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.744- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.030 0.622 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.941 0.622 0.520- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.440 0.726 0.651- 74 1.09
74 0.451 0.684 0.643- 73 1.09 11 1.68 42 1.68
75 0.798 0.675 0.719- 42 1.61
76 0.363 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.126 0.668 0.548- 11 1.62
79 0.452 0.785 0.642-
80 0.580 0.766 0.514-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848421830 0.307126060 0.063049320
0.848935380 0.385217010 0.444843620
0.098399670 0.307041110 0.193005460
0.098694900 0.383262040 0.317958140
0.855886560 0.541058920 0.436595560
0.103428940 0.537548650 0.307662920
0.850317430 0.458882310 0.064618970
0.845120600 0.229344100 0.442135880
0.099660650 0.458545330 0.193187390
0.094995890 0.228582550 0.313989820
0.332787020 0.657051250 0.528833000
0.848841680 0.307689050 0.564611070
0.849252260 0.383774310 0.939076210
0.098964540 0.308267260 0.693816610
0.099499790 0.386569090 0.812279570
0.850400070 0.537719860 0.948618070
0.101652900 0.541666040 0.824096010
0.850175580 0.464029330 0.562786090
0.845074450 0.228509700 0.942632320
0.099174560 0.465457410 0.693392350
0.095193670 0.229405920 0.814865820
0.348338680 0.307068300 0.063051190
0.348732860 0.385449350 0.444758750
0.598325220 0.307083970 0.192952310
0.598966030 0.383378970 0.317888930
0.354275500 0.539999300 0.433966760
0.606433180 0.538364360 0.308647060
0.350313520 0.458234630 0.066651900
0.345069700 0.229213980 0.442014130
0.601314720 0.459008950 0.193781800
0.595095060 0.228666390 0.314030600
0.348647110 0.307743790 0.564204800
0.349355470 0.383702590 0.939475530
0.598561560 0.307931820 0.693526170
0.599092720 0.385866690 0.812257260
0.349293340 0.536575960 0.951642330
0.597399690 0.539388220 0.824431920
0.348936930 0.464006360 0.563101130
0.345125090 0.228474680 0.942704220
0.599426380 0.464206320 0.692348610
0.595069300 0.229278670 0.814775130
0.596671010 0.658837590 0.743145150
0.354398360 0.592758240 0.522425940
0.111315700 0.589760980 0.211778650
0.334137400 0.177904850 0.541098420
0.083809830 0.176873780 0.216016050
0.362787430 0.588756670 0.047017650
0.128108610 0.598992210 0.753423360
0.333951290 0.176909410 0.041044310
0.084163640 0.178543100 0.714539730
0.853507220 0.593646180 0.526801890
0.614312330 0.590117550 0.211712530
0.833944840 0.178093420 0.541360940
0.584115190 0.177005360 0.215951400
0.861668150 0.589770340 0.044821970
0.594585610 0.594199420 0.743630550
0.834028490 0.176942210 0.040966530
0.584062630 0.178318290 0.714761990
0.011570960 0.593309640 0.151292170
0.933183040 0.174783090 0.601530490
0.182781770 0.173361120 0.155839120
0.262465720 0.593733860 0.106208600
0.029574590 0.622228680 0.735013990
0.932979510 0.173459420 0.101188530
0.183524460 0.175025430 0.654519010
0.940668260 0.622040120 0.519502690
0.513126240 0.593907940 0.152408810
0.433284740 0.174487640 0.601284090
0.683045670 0.173526540 0.155725040
0.761712910 0.594164200 0.104955760
0.432912070 0.173455230 0.101251840
0.683347760 0.174923370 0.654641490
0.439726580 0.726425070 0.650500240
0.451179830 0.683809750 0.642840750
0.797657400 0.675016490 0.719498230
0.363017740 0.680027820 0.393324230
0.560351070 0.679833770 0.880186670
0.125628720 0.668035740 0.547535750
0.452210870 0.784624230 0.642360980
0.579874550 0.766434970 0.513881090
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 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 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84842183 0.30712606 0.06304932
0.84893538 0.38521701 0.44484362
0.09839967 0.30704111 0.19300546
0.09869490 0.38326204 0.31795814
0.85588656 0.54105892 0.43659556
0.10342894 0.53754865 0.30766292
0.85031743 0.45888231 0.06461897
0.84512060 0.22934410 0.44213588
0.09966065 0.45854533 0.19318739
0.09499589 0.22858255 0.31398982
0.33278702 0.65705125 0.52883300
0.84884168 0.30768905 0.56461107
0.84925226 0.38377431 0.93907621
0.09896454 0.30826726 0.69381661
0.09949979 0.38656909 0.81227957
0.85040007 0.53771986 0.94861807
0.10165290 0.54166604 0.82409601
0.85017558 0.46402933 0.56278609
0.84507445 0.22850970 0.94263232
0.09917456 0.46545741 0.69339235
0.09519367 0.22940592 0.81486582
0.34833868 0.30706830 0.06305119
0.34873286 0.38544935 0.44475875
0.59832522 0.30708397 0.19295231
0.59896603 0.38337897 0.31788893
0.35427550 0.53999930 0.43396676
0.60643318 0.53836436 0.30864706
0.35031352 0.45823463 0.06665190
0.34506970 0.22921398 0.44201413
0.60131472 0.45900895 0.19378180
0.59509506 0.22866639 0.31403060
0.34864711 0.30774379 0.56420480
0.34935547 0.38370259 0.93947553
0.59856156 0.30793182 0.69352617
0.59909272 0.38586669 0.81225726
0.34929334 0.53657596 0.95164233
0.59739969 0.53938822 0.82443192
0.34893693 0.46400636 0.56310113
0.34512509 0.22847468 0.94270422
0.59942638 0.46420632 0.69234861
0.59506930 0.22927867 0.81477513
0.59667101 0.65883759 0.74314515
0.35439836 0.59275824 0.52242594
0.11131570 0.58976098 0.21177865
0.33413740 0.17790485 0.54109842
0.08380983 0.17687378 0.21601605
0.36278743 0.58875667 0.04701765
0.12810861 0.59899221 0.75342336
0.33395129 0.17690941 0.04104431
0.08416364 0.17854310 0.71453973
0.85350722 0.59364618 0.52680189
0.61431233 0.59011755 0.21171253
0.83394484 0.17809342 0.54136094
0.58411519 0.17700536 0.21595140
0.86166815 0.58977034 0.04482197
0.59458561 0.59419942 0.74363055
0.83402849 0.17694221 0.04096653
0.58406263 0.17831829 0.71476199
0.01157096 0.59330964 0.15129217
0.93318304 0.17478309 0.60153049
0.18278177 0.17336112 0.15583912
0.26246572 0.59373386 0.10620860
0.02957459 0.62222868 0.73501399
0.93297951 0.17345942 0.10118853
0.18352446 0.17502543 0.65451901
0.94066826 0.62204012 0.51950269
0.51312624 0.59390794 0.15240881
0.43328474 0.17448764 0.60128409
0.68304567 0.17352654 0.15572504
0.76171291 0.59416420 0.10495576
0.43291207 0.17345523 0.10125184
0.68334776 0.17492337 0.65464149
0.43972658 0.72642507 0.65050024
0.45117983 0.68380975 0.64284075
0.79765740 0.67501649 0.71949823
0.36301774 0.68002782 0.39332423
0.56035107 0.67983377 0.88018667
0.12562872 0.66803574 0.54753575
0.45221087 0.78462423 0.64236098
0.57987455 0.76643497 0.51388109
position of ions in cartesian coordinates (Angst):
6.50154133 7.77833602 0.68328187
6.50547671 9.75608304 4.82088597
0.75404651 7.77618456 2.09165035
0.75630889 9.70657108 3.44579503
6.55874430 13.70296642 4.73149960
0.79258631 13.61406462 3.33422306
6.51606750 11.62174516 0.70029258
6.47624367 5.80841455 4.79154149
0.76370953 11.61321074 2.09362197
0.72796300 5.78912738 3.40278932
2.55018021 16.64061137 5.73110072
6.50475868 7.79259442 6.11883696
6.50790499 9.71954493 10.17701305
0.75837517 7.80723828 7.51907099
0.76247684 9.79032609 8.80288489
6.51670078 13.61840072 10.28042067
0.77897634 13.71834246 8.93094273
6.51498049 11.75209962 6.09905918
6.47589002 5.78728236 10.21555154
0.75998457 11.78826746 7.51447318
0.72947861 5.80998021 8.83091276
2.66935414 7.77687318 0.68330214
2.67237478 9.76196733 4.81996621
4.58502599 7.77727004 2.09107435
4.58993658 9.70953247 3.44504499
2.71484858 13.67613027 4.70301061
4.64715810 13.63472345 3.34488844
2.68448754 11.60534189 0.72232397
2.64430362 5.80511910 4.79022205
4.60793483 11.62495247 2.10006375
4.56027295 5.79125073 3.40323126
2.67171767 7.79398077 6.11443411
2.67714590 9.71772853 10.18134058
4.58683709 7.79874286 7.51592342
4.59090742 9.77253696 8.80264311
2.67666979 13.58943008 10.31319536
4.57793356 13.66065394 8.93458307
2.67393859 11.75151787 6.10247335
2.64472808 5.78639544 10.21633074
4.59346429 11.75658210 7.50316190
4.56007555 5.80675745 8.82992993
4.57234962 16.68585257 8.05365721
2.71579007 15.01231374 5.66166574
0.85302334 14.93640453 2.29510029
2.56052831 4.50565381 5.86402426
0.64224311 4.47954073 2.34102210
2.78007635 14.91096918 0.50954250
0.98170909 15.17019651 8.16504484
2.55910213 4.48044310 0.44480786
0.64495439 4.52181826 7.74365283
6.54051118 15.03480188 5.70908905
4.70753682 14.94543509 2.29438373
6.39060270 4.51042957 5.86686926
4.47613311 4.48287315 2.34032147
6.60304920 14.93664158 0.48574734
4.55636899 15.04881335 8.05891761
6.39124372 4.48127380 0.44396494
4.47573034 4.51612468 7.74606152
0.08866942 15.02627860 1.63959258
7.15107495 4.42659149 6.51894232
1.40067498 4.39057840 1.68886906
2.01130106 15.03702249 1.15101021
0.22663304 15.75868800 7.96553771
7.14951528 4.39306796 1.09660641
1.40636629 4.43272905 7.09319269
7.20843494 15.75391249 5.62998572
3.93213769 15.04143127 1.65169390
3.32030429 4.41910887 6.51627202
5.23424727 4.39476786 1.68763275
5.83708220 15.04792136 1.13743286
3.31744848 4.39296185 1.09729252
5.23656222 4.43014425 7.09452003
3.36966876 18.39758661 7.04964023
3.45743616 17.31830249 6.96663235
6.11252842 17.09560263 7.79738939
2.78184124 17.22252057 4.26255694
4.29402628 17.21760603 9.53881179
0.96270544 16.91880676 5.93378728
3.46533712 19.87155017 6.96143295
4.44363666 19.41088534 5.56906298
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2353
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097890E+04 (-0.1159908E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -36634.68413687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72222914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01198164
eigenvalues EBANDS = -528.01329986
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.89030819 eV
energy without entropy = 2097.87832656 energy(sigma->0) = 2097.88631431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2235789E+04 (-0.2144944E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -36634.68413687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72222914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00684896
eigenvalues EBANDS = -2763.79673938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.89826401 eV
energy without entropy = -137.90511297 energy(sigma->0) = -137.90054700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3261510E+03 (-0.3205896E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -36634.68413687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72222914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03026820
eigenvalues EBANDS = -3089.91058448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.04922627 eV
energy without entropy = -464.01895806 energy(sigma->0) = -464.03913686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1279759E+02 (-0.1275545E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -36634.68413687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72222914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03051916
eigenvalues EBANDS = -3102.70792101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.84681375 eV
energy without entropy = -476.81629460 energy(sigma->0) = -476.83664070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4509807E+00 (-0.4507702E+00)
number of electron 325.9999726 magnetization
augmentation part 12.3231086 magnetization
Broyden mixing:
rms(total) = 0.43225E+01 rms(broyden)= 0.43194E+01
rms(prec ) = 0.45247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -36634.68413687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72222914
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03054596
eigenvalues EBANDS = -3103.15887490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.29779445 eV
energy without entropy = -477.26724849 energy(sigma->0) = -477.28761246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2392001E+02 (-0.1478228E+02)
number of electron 325.9999800 magnetization
augmentation part 7.8929588 magnetization
Broyden mixing:
rms(total) = 0.42237E+01 rms(broyden)= 0.42216E+01
rms(prec ) = 0.46327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
0.5208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37025.08274153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.83546675
PAW double counting = 19949.53883890 -19281.04745892
entropy T*S EENTRO = 0.01904059
eigenvalues EBANDS = -2709.28898436
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.37778310 eV
energy without entropy = -453.39682369 energy(sigma->0) = -453.38412996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3844392E+00 (-0.8339720E+01)
number of electron 325.9999756 magnetization
augmentation part 9.5977785 magnetization
Broyden mixing:
rms(total) = 0.21927E+01 rms(broyden)= 0.21894E+01
rms(prec ) = 0.23286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7550
1.1560 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37059.03791106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41387506
PAW double counting = 23426.77909237 -22756.40278130
entropy T*S EENTRO = -0.02215324
eigenvalues EBANDS = -2676.14039961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.76222230 eV
energy without entropy = -453.74006906 energy(sigma->0) = -453.75483789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6491185E+01 (-0.9904094E+00)
number of electron 325.9999760 magnetization
augmentation part 9.6278827 magnetization
Broyden mixing:
rms(total) = 0.13601E+01 rms(broyden)= 0.13600E+01
rms(prec ) = 0.14945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
0.3935 0.9530 1.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37107.09682426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21185326
PAW double counting = 28976.77331034 -28307.34946893
entropy T*S EENTRO = -0.01629252
eigenvalues EBANDS = -2625.44167052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.27103717 eV
energy without entropy = -447.25474465 energy(sigma->0) = -447.26560633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2262567E+00 (-0.2119154E+01)
number of electron 325.9999802 magnetization
augmentation part 8.8282886 magnetization
Broyden mixing:
rms(total) = 0.11832E+01 rms(broyden)= 0.11728E+01
rms(prec ) = 0.12354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8792
1.9643 0.9658 0.3843 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37133.04274273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47262976
PAW double counting = 34789.56835012 -34121.20519427
entropy T*S EENTRO = 0.03807528
eigenvalues EBANDS = -2604.52395407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04478044 eV
energy without entropy = -447.08285572 energy(sigma->0) = -447.05747220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7969596E+00 (-0.3911859E+00)
number of electron 325.9999804 magnetization
augmentation part 8.7856391 magnetization
Broyden mixing:
rms(total) = 0.10971E+01 rms(broyden)= 0.10964E+01
rms(prec ) = 0.11553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8433
1.8911 0.9703 0.3916 0.4817 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37134.00739372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47621311
PAW double counting = 34857.82577083 -34189.21473078
entropy T*S EENTRO = 0.02826122
eigenvalues EBANDS = -2603.00399700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24782087 eV
energy without entropy = -446.27608208 energy(sigma->0) = -446.25724127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7359105E+00 (-0.5768276E-01)
number of electron 325.9999801 magnetization
augmentation part 8.8484732 magnetization
Broyden mixing:
rms(total) = 0.94097E+00 rms(broyden)= 0.94065E+00
rms(prec ) = 0.99729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9498
1.5745 1.2087 1.2087 0.9134 0.4142 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37132.89729602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16068159
PAW double counting = 34434.78737909 -33765.86851608
entropy T*S EENTRO = 0.00526257
eigenvalues EBANDS = -2603.34747702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51191040 eV
energy without entropy = -445.51717297 energy(sigma->0) = -445.51366459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.4323935E+00 (-0.5417510E+00)
number of electron 325.9999758 magnetization
augmentation part 9.6585779 magnetization
Broyden mixing:
rms(total) = 0.11185E+01 rms(broyden)= 0.11071E+01
rms(prec ) = 0.12322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9574
2.2781 0.8466 0.8466 0.9874 0.9874 0.3778 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37138.55407310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25686973
PAW double counting = 33293.39098891 -32623.74030864
entropy T*S EENTRO = -0.00629857
eigenvalues EBANDS = -2597.07475067
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07951687 eV
energy without entropy = -445.07321831 energy(sigma->0) = -445.07741735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5808125E+00 (-0.1212235E+00)
number of electron 325.9999802 magnetization
augmentation part 8.9448731 magnetization
Broyden mixing:
rms(total) = 0.58404E+00 rms(broyden)= 0.56831E+00
rms(prec ) = 0.61846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
2.3641 0.8796 0.8796 0.9011 0.9011 0.4069 0.4069 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37140.77499949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97629154
PAW double counting = 34663.15646418 -33993.76642207
entropy T*S EENTRO = 0.00800718
eigenvalues EBANDS = -2595.74610115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49870434 eV
energy without entropy = -444.50671152 energy(sigma->0) = -444.50137340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2977022E+00 (-0.2700593E-01)
number of electron 325.9999796 magnetization
augmentation part 9.0215013 magnetization
Broyden mixing:
rms(total) = 0.29881E+00 rms(broyden)= 0.29873E+00
rms(prec ) = 0.32504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
2.3559 1.2643 1.2643 1.0077 0.5868 0.5868 0.6567 0.3760 0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37144.49719935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95014112
PAW double counting = 34602.60006956 -33933.15273338
entropy T*S EENTRO = -0.02869690
eigenvalues EBANDS = -2591.72063862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20100210 eV
energy without entropy = -444.17230520 energy(sigma->0) = -444.19143646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2906510E-01 (-0.5082717E-01)
number of electron 325.9999783 magnetization
augmentation part 9.2466543 magnetization
Broyden mixing:
rms(total) = 0.23411E+00 rms(broyden)= 0.22928E+00
rms(prec ) = 0.25106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
2.4570 1.5496 1.5496 1.0258 1.0258 0.7643 0.5560 0.5560 0.3780 0.3780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37147.47313626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85736348
PAW double counting = 34570.22169053 -33900.64629529
entropy T*S EENTRO = -0.05936703
eigenvalues EBANDS = -2588.72024790
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17193700 eV
energy without entropy = -444.11256996 energy(sigma->0) = -444.15214799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.2874442E-01 (-0.4372856E-02)
number of electron 325.9999792 magnetization
augmentation part 9.1024877 magnetization
Broyden mixing:
rms(total) = 0.13998E+00 rms(broyden)= 0.13774E+00
rms(prec ) = 0.15019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.5468 1.6457 1.6457 0.9800 0.9800 0.8038 0.8038 0.5330 0.5330 0.3783
0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37151.69360464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11270818
PAW double counting = 34786.28543524 -34116.72907675
entropy T*S EENTRO = -0.01791520
eigenvalues EBANDS = -2584.80628372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20068141 eV
energy without entropy = -444.18276622 energy(sigma->0) = -444.19470968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7419589E-02 (-0.1731353E-02)
number of electron 325.9999786 magnetization
augmentation part 9.1948858 magnetization
Broyden mixing:
rms(total) = 0.11284E+00 rms(broyden)= 0.11128E+00
rms(prec ) = 0.12314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0170
2.3256 2.3256 1.3701 1.1068 1.1068 0.9389 0.5748 0.5748 0.5616 0.5616
0.3790 0.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37153.74317661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14122171
PAW double counting = 34795.25234615 -34125.65766843
entropy T*S EENTRO = -0.05080352
eigenvalues EBANDS = -2582.78323660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19326182 eV
energy without entropy = -444.14245831 energy(sigma->0) = -444.17632732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6098137E-02 (-0.4470722E-03)
number of electron 325.9999786 magnetization
augmentation part 9.2028987 magnetization
Broyden mixing:
rms(total) = 0.12340E+00 rms(broyden)= 0.12329E+00
rms(prec ) = 0.13656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
2.5759 1.8491 1.8491 1.1369 1.1369 0.9465 0.9465 0.6944 0.6944 0.5464
0.5464 0.3786 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37154.34508902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14123227
PAW double counting = 34777.56830457 -34107.96137613
entropy T*S EENTRO = -0.05211834
eigenvalues EBANDS = -2582.19836878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19935996 eV
energy without entropy = -444.14724162 energy(sigma->0) = -444.18198718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.4278488E-02 (-0.8588549E-03)
number of electron 325.9999791 magnetization
augmentation part 9.1160034 magnetization
Broyden mixing:
rms(total) = 0.81516E-01 rms(broyden)= 0.79178E-01
rms(prec ) = 0.87083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.4959 2.4959 2.0030 1.1731 1.1731 1.0938 1.0938 0.7265 0.6574 0.6574
0.3786 0.3786 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37154.90458230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23189345
PAW double counting = 34835.28839685 -34165.70857718
entropy T*S EENTRO = -0.02101391
eigenvalues EBANDS = -2581.72925384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19508147 eV
energy without entropy = -444.17406756 energy(sigma->0) = -444.18807684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1458655E-02 (-0.3379698E-03)
number of electron 325.9999790 magnetization
augmentation part 9.1378376 magnetization
Broyden mixing:
rms(total) = 0.26028E-01 rms(broyden)= 0.25968E-01
rms(prec ) = 0.28486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
2.9462 2.1378 1.6077 1.1409 1.1409 1.1966 1.1966 0.7907 0.7907 0.6917
0.6917 0.3786 0.3786 0.5328 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37155.86017588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23748883
PAW double counting = 34827.30632945 -34157.72624390
entropy T*S EENTRO = -0.02934308
eigenvalues EBANDS = -2580.77265102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19654013 eV
energy without entropy = -444.16719705 energy(sigma->0) = -444.18675910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1520663E-02 (-0.4407520E-04)
number of electron 325.9999789 magnetization
augmentation part 9.1408236 magnetization
Broyden mixing:
rms(total) = 0.18373E-01 rms(broyden)= 0.18344E-01
rms(prec ) = 0.20230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
3.0606 2.4012 1.3305 1.3305 1.2863 1.2863 1.0222 1.0222 0.9673 0.7672
0.6642 0.6642 0.3786 0.3786 0.5340 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37156.27777383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24924206
PAW double counting = 34835.89589014 -34166.31588772
entropy T*S EENTRO = -0.03048133
eigenvalues EBANDS = -2580.36710558
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19806079 eV
energy without entropy = -444.16757946 energy(sigma->0) = -444.18790035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1539453E-02 (-0.4215002E-04)
number of electron 325.9999789 magnetization
augmentation part 9.1538533 magnetization
Broyden mixing:
rms(total) = 0.12525E-01 rms(broyden)= 0.12099E-01
rms(prec ) = 0.13774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.8867 2.2902 2.2902 1.3432 1.3432 1.2606 1.2606 0.9027 0.9027 0.8118
0.8118 0.6650 0.6650 0.3786 0.3786 0.5330 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37156.77950261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24677241
PAW double counting = 34834.08530038 -34164.50816898
entropy T*S EENTRO = -0.03540258
eigenvalues EBANDS = -2579.85665432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19960025 eV
energy without entropy = -444.16419766 energy(sigma->0) = -444.18779938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1618602E-02 (-0.2314456E-04)
number of electron 325.9999788 magnetization
augmentation part 9.1564763 magnetization
Broyden mixing:
rms(total) = 0.18254E-01 rms(broyden)= 0.18215E-01
rms(prec ) = 0.20252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
3.3649 2.5216 2.5216 1.3148 1.3148 1.2477 1.2477 1.1345 0.9780 0.9780
0.7838 0.7838 0.6661 0.6661 0.3786 0.3786 0.5332 0.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37157.24975906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25297192
PAW double counting = 34833.39979036 -34163.83034985
entropy T*S EENTRO = -0.03615204
eigenvalues EBANDS = -2579.38577564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20121885 eV
energy without entropy = -444.16506681 energy(sigma->0) = -444.18916817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6445694E-03 (-0.2168310E-04)
number of electron 325.9999789 magnetization
augmentation part 9.1511877 magnetization
Broyden mixing:
rms(total) = 0.66635E-02 rms(broyden)= 0.65898E-02
rms(prec ) = 0.73455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
4.1101 2.6101 2.1507 1.7036 1.3461 1.3461 1.2493 1.2493 0.9770 0.9770
0.8228 0.8075 0.8075 0.6648 0.6648 0.3786 0.3786 0.5331 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37157.85661576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26769909
PAW double counting = 34841.97986851 -34172.41589441
entropy T*S EENTRO = -0.03423904
eigenvalues EBANDS = -2578.79073727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20186342 eV
energy without entropy = -444.16762438 energy(sigma->0) = -444.19045040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6687980E-03 (-0.8166154E-05)
number of electron 325.9999789 magnetization
augmentation part 9.1512431 magnetization
Broyden mixing:
rms(total) = 0.72866E-02 rms(broyden)= 0.72852E-02
rms(prec ) = 0.80210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
4.5392 2.7312 2.3417 1.2086 1.2086 1.3284 1.3284 1.1363 1.1363 1.0713
1.0326 1.0326 0.7706 0.7706 0.3786 0.3786 0.5332 0.5332 0.6660 0.6660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.17849751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26943999
PAW double counting = 34845.43320480 -34175.86965670
entropy T*S EENTRO = -0.03435297
eigenvalues EBANDS = -2578.47072530
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20253221 eV
energy without entropy = -444.16817925 energy(sigma->0) = -444.19108123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1822978E-03 (-0.2569968E-05)
number of electron 325.9999789 magnetization
augmentation part 9.1482514 magnetization
Broyden mixing:
rms(total) = 0.18596E-02 rms(broyden)= 0.17113E-02
rms(prec ) = 0.17893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
5.0411 2.8215 2.1446 1.8801 1.8801 1.2267 1.2267 1.2633 1.2633 1.0108
1.0108 0.6656 0.6656 0.3786 0.3786 0.5332 0.5332 1.0331 0.8730 0.7890
0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.28319218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27104541
PAW double counting = 34847.41200499 -34177.84967416
entropy T*S EENTRO = -0.03321076
eigenvalues EBANDS = -2578.36774328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20271451 eV
energy without entropy = -444.16950375 energy(sigma->0) = -444.19164426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.2045546E-03 (-0.2445813E-05)
number of electron 325.9999789 magnetization
augmentation part 9.1476066 magnetization
Broyden mixing:
rms(total) = 0.19471E-02 rms(broyden)= 0.19223E-02
rms(prec ) = 0.20788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
5.9557 3.0923 2.2454 1.8215 1.8215 1.2279 1.2279 1.2931 1.2931 0.9350
0.9350 0.3786 0.3786 0.5332 0.5332 0.6657 0.6657 0.9373 0.9373 0.9612
0.7936 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.34492752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26960861
PAW double counting = 34847.15413408 -34177.58991849
entropy T*S EENTRO = -0.03294082
eigenvalues EBANDS = -2578.30693038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20291907 eV
energy without entropy = -444.16997824 energy(sigma->0) = -444.19193879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5647354E-04 (-0.3824161E-06)
number of electron 325.9999789 magnetization
augmentation part 9.1471361 magnetization
Broyden mixing:
rms(total) = 0.27671E-02 rms(broyden)= 0.27609E-02
rms(prec ) = 0.30399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
6.3501 3.1858 2.3076 1.7526 1.7526 1.3143 1.3143 1.1851 1.1851 1.2598
1.2598 1.0203 1.0203 0.6656 0.6656 0.3786 0.3786 0.5332 0.5332 0.8851
0.8851 0.7768 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.36731607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26862851
PAW double counting = 34846.47154356 -34176.90701562
entropy T*S EENTRO = -0.03273360
eigenvalues EBANDS = -2578.28413780
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20297554 eV
energy without entropy = -444.17024194 energy(sigma->0) = -444.19206434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2161650E-04 (-0.5511872E-06)
number of electron 325.9999789 magnetization
augmentation part 9.1471221 magnetization
Broyden mixing:
rms(total) = 0.28444E-02 rms(broyden)= 0.28436E-02
rms(prec ) = 0.31444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
6.7612 3.3099 2.2343 2.2343 1.3945 1.3945 1.2072 1.2072 1.4541 1.0900
1.0900 1.0426 1.0426 0.3786 0.3786 0.5332 0.5332 0.6657 0.6657 0.9764
0.9764 0.8845 0.8099 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.38083560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26812024
PAW double counting = 34845.79927203 -34176.23431976
entropy T*S EENTRO = -0.03270801
eigenvalues EBANDS = -2578.27058153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20299716 eV
energy without entropy = -444.17028915 energy(sigma->0) = -444.19209449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1692912E-04 (-0.3655648E-06)
number of electron 325.9999789 magnetization
augmentation part 9.1480245 magnetization
Broyden mixing:
rms(total) = 0.80174E-03 rms(broyden)= 0.77533E-03
rms(prec ) = 0.85285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
6.9648 3.2725 2.4689 2.4689 1.5587 1.5587 1.2299 1.2299 1.3344 1.3344
1.0529 1.0529 0.9969 0.9969 0.3786 0.3786 0.5332 0.5332 0.6657 0.6657
0.8940 0.8940 0.8411 0.7814 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.39263686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26714551
PAW double counting = 34844.50380457 -34174.93790874
entropy T*S EENTRO = -0.03305846
eigenvalues EBANDS = -2578.25841557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20301409 eV
energy without entropy = -444.16995563 energy(sigma->0) = -444.19199460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1819624E-04 (-0.2342150E-06)
number of electron 325.9999789 magnetization
augmentation part 9.1484370 magnetization
Broyden mixing:
rms(total) = 0.31772E-03 rms(broyden)= 0.29166E-03
rms(prec ) = 0.31487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
7.0085 3.4949 2.5955 2.5955 1.5985 1.5985 1.1462 1.1462 1.2111 1.2111
1.3247 1.3247 0.3786 0.3786 0.5332 0.5332 0.6657 0.6657 0.9480 0.9480
0.9573 0.9329 0.7918 0.7918 0.8687 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.40049638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26664965
PAW double counting = 34843.83779734 -34174.27130336
entropy T*S EENTRO = -0.03320256
eigenvalues EBANDS = -2578.25053244
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20303228 eV
energy without entropy = -444.16982972 energy(sigma->0) = -444.19196476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1115583E-04 (-0.1354472E-06)
number of electron 325.9999789 magnetization
augmentation part 9.1489829 magnetization
Broyden mixing:
rms(total) = 0.14059E-02 rms(broyden)= 0.13978E-02
rms(prec ) = 0.15463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4169
7.3341 3.0900 3.0900 2.3359 1.7841 1.6181 1.6181 1.2044 1.2044 1.0758
1.0758 1.2231 1.2231 0.3786 0.3786 0.5332 0.5332 0.6657 0.6657 1.0501
1.0501 0.9120 0.9120 0.9554 0.7795 0.7795 0.7857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.40599525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26610407
PAW double counting = 34843.15561236 -34173.58891471
entropy T*S EENTRO = -0.03340977
eigenvalues EBANDS = -2578.24449561
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20304344 eV
energy without entropy = -444.16963367 energy(sigma->0) = -444.19190685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2436438E-05 (-0.9276442E-07)
number of electron 325.9999789 magnetization
augmentation part 9.1489829 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.76618126
-Hartree energ DENC = -37158.41172317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26642507
PAW double counting = 34843.43873031 -34173.87228258
entropy T*S EENTRO = -0.03321969
eigenvalues EBANDS = -2578.23903127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20304587 eV
energy without entropy = -444.16982618 energy(sigma->0) = -444.19197264
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.7308 2 -89.7574 3 -89.7283 4 -89.7301 5 -89.8517
6 -89.8689 7 -89.5899 8 -90.0711 9 -89.5901 10 -90.0653
11 -90.3486 12 -89.6966 13 -89.7347 14 -89.7079 15 -89.7820
16 -89.8424 17 -89.8326 18 -89.7061 19 -90.0639 20 -89.7181
21 -90.0735 22 -89.7250 23 -89.7700 24 -89.7290 25 -89.7316
26 -89.9679 27 -89.8598 28 -89.5619 29 -90.0757 30 -89.5909
31 -90.0636 32 -89.7039 33 -89.7334 34 -89.7037 35 -89.7746
36 -89.7842 37 -89.9293 38 -89.7237 39 -90.0602 40 -89.7326
41 -90.0710 42 -90.2696 43 -76.5506 44 -76.6675 45 -76.8581
46 -76.8605 47 -76.5980 48 -76.3913 49 -76.8584 50 -76.8600
51 -76.3604 52 -76.6320 53 -76.8512 54 -76.8578 55 -76.6459
56 -76.4774 57 -76.8613 58 -76.8538 59 -39.8574 60 -40.1636
61 -40.1955 62 -39.8197 63 -40.2548 64 -40.1940 65 -40.1663
66 -40.1196 67 -39.7920 68 -40.1715 69 -40.1925 70 -39.8080
71 -40.1934 72 -40.1620 73 -37.6626 74 -67.9554 75 -80.5675
76 -80.3631 77 -80.3598 78 -80.8462 79 -79.3371 80 -78.8468
E-fermi : -0.7617 XC(G=0): -5.5525 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1202 2.00000
2 -24.9031 2.00000
3 -24.4154 2.00000
4 -24.3392 2.00000
5 -22.9567 2.00000
6 -21.5964 2.00000
7 -21.5531 2.00000
8 -21.4485 2.00000
9 -21.0657 2.00000
10 -21.0652 2.00000
11 -21.0622 2.00000
12 -21.0595 2.00000
13 -20.8740 2.00000
14 -20.8461 2.00000
15 -20.7139 2.00000
16 -20.6990 2.00000
17 -20.6263 2.00000
18 -20.6217 2.00000
19 -20.6067 2.00000
20 -20.5652 2.00000
21 -20.5211 2.00000
22 -20.2951 2.00000
23 -15.9681 2.00000
24 -12.2349 2.00000
25 -11.5603 2.00000
26 -11.2381 2.00000
27 -11.1604 2.00000
28 -10.8202 2.00000
29 -10.8122 2.00000
30 -10.6096 2.00000
31 -10.4978 2.00000
32 -10.3155 2.00000
33 -10.2842 2.00000
34 -10.1911 2.00000
35 -10.1739 2.00000
36 -10.0910 2.00000
37 -10.0644 2.00000
38 -9.9529 2.00000
39 -9.9285 2.00000
40 -9.9078 2.00000
41 -9.5958 2.00000
42 -9.5558 2.00000
43 -9.5081 2.00000
44 -9.4966 2.00000
45 -9.3685 2.00000
46 -9.2222 2.00000
47 -9.1452 2.00000
48 -9.0422 2.00000
49 -8.9526 2.00000
50 -8.7542 2.00000
51 -8.7162 2.00000
52 -8.5815 2.00000
53 -8.5466 2.00000
54 -8.3409 2.00000
55 -8.2102 2.00000
56 -8.0143 2.00000
57 -7.9412 2.00000
58 -7.8310 2.00000
59 -7.6874 2.00000
60 -7.6674 2.00000
61 -7.5587 2.00000
62 -7.5181 2.00000
63 -7.4511 2.00000
64 -7.4254 2.00000
65 -7.0221 2.00000
66 -6.9525 2.00000
67 -6.9170 2.00000
68 -6.8822 2.00000
69 -6.8463 2.00000
70 -6.7890 2.00000
71 -6.7663 2.00000
72 -6.7182 2.00000
73 -6.6565 2.00000
74 -6.6551 2.00000
75 -6.5777 2.00000
76 -6.5254 2.00000
77 -6.3959 2.00000
78 -6.2594 2.00000
79 -6.1823 2.00000
80 -6.1166 2.00000
81 -5.8865 2.00000
82 -5.7349 2.00000
83 -5.6761 2.00000
84 -5.6160 2.00000
85 -5.6049 2.00000
86 -5.5840 2.00000
87 -5.5178 2.00000
88 -5.5055 2.00000
89 -5.4426 2.00000
90 -5.3877 2.00000
91 -5.3586 2.00000
92 -5.2318 2.00000
93 -5.2182 2.00000
94 -5.0662 2.00000
95 -5.0047 2.00000
96 -4.9357 2.00000
97 -4.8862 2.00000
98 -4.8816 2.00000
99 -4.8623 2.00000
100 -4.7990 2.00000
101 -4.7376 2.00000
102 -4.6532 2.00000
103 -4.6405 2.00000
104 -4.5885 2.00000
105 -4.5736 2.00000
106 -4.5660 2.00000
107 -4.5192 2.00000
108 -4.5116 2.00000
109 -4.4467 2.00000
110 -4.4100 2.00000
111 -4.3929 2.00000
112 -4.3636 2.00000
113 -4.3131 2.00000
114 -4.2910 2.00000
115 -4.2804 2.00000
116 -4.2494 2.00000
117 -4.1206 2.00000
118 -4.0783 2.00000
119 -3.9961 2.00000
120 -3.9901 2.00000
121 -3.9529 2.00000
122 -3.9474 2.00000
123 -3.8726 2.00000
124 -3.6398 2.00000
125 -3.6110 2.00000
126 -3.5963 2.00000
127 -3.5769 2.00000
128 -3.4876 2.00000
129 -3.4373 2.00000
130 -3.4177 2.00000
131 -3.3776 2.00000
132 -3.3592 2.00000
133 -3.3282 2.00000
134 -3.3248 2.00000
135 -3.1408 2.00000
136 -3.0633 2.00000
137 -3.0245 2.00000
138 -2.5340 2.00000
139 -2.5086 2.00000
140 -2.4325 2.00000
141 -2.3368 2.00000
142 -2.2830 2.00000
143 -2.2055 2.00000
144 -2.2028 2.00000
145 -2.1925 2.00000
146 -2.1685 2.00000
147 -2.1251 2.00000
148 -2.1190 2.00000
149 -2.1000 2.00000
150 -2.0445 2.00000
151 -1.9985 2.00000
152 -1.9454 2.00000
153 -1.9097 2.00000
154 -1.8420 2.00000
155 -1.8245 2.00000
156 -1.6957 2.00000
157 -1.6462 2.00000
158 -1.5923 2.00000
159 -1.5277 2.00000
160 -1.3303 2.00044
161 -1.0860 2.04417
162 -0.8571 1.71425
163 -0.7118 0.59163
164 -0.5352 -0.06795
165 0.4323 -0.00000
166 0.7500 -0.00000
167 0.7554 -0.00000
168 0.8265 -0.00000
169 0.8278 -0.00000
170 0.8347 -0.00000
171 1.0035 -0.00000
172 1.0289 -0.00000
173 1.0656 -0.00000
174 1.1171 -0.00000
175 1.1772 -0.00000
176 1.3276 -0.00000
177 1.3435 -0.00000
178 1.4888 -0.00000
179 1.6699 -0.00000
180 1.6979 -0.00000
181 1.8147 -0.00000
182 1.8192 -0.00000
183 2.1841 -0.00000
184 2.1965 -0.00000
185 2.2675 -0.00000
186 2.3437 -0.00000
187 2.3548 -0.00000
188 2.3954 -0.00000
189 2.5148 -0.00000
190 2.5625 -0.00000
191 2.5855 -0.00000
192 2.6115 -0.00000
193 2.6349 -0.00000
194 2.6721 -0.00000
195 2.6759 -0.00000
196 2.9282 -0.00000
197 2.9359 -0.00000
198 3.0037 -0.00000
199 3.0964 -0.00000
200 3.2682 -0.00000
201 3.2957 -0.00000
202 3.3056 -0.00000
203 3.3140 -0.00000
204 3.3271 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1191 2.00000
2 -24.9030 2.00000
3 -24.4148 2.00000
4 -24.3386 2.00000
5 -22.9564 2.00000
6 -21.4393 2.00000
7 -21.4376 2.00000
8 -21.4063 2.00000
9 -21.4044 2.00000
10 -21.2867 2.00000
11 -21.2627 2.00000
12 -20.7466 2.00000
13 -20.7450 2.00000
14 -20.7069 2.00000
15 -20.7042 2.00000
16 -20.7003 2.00000
17 -20.6973 2.00000
18 -20.6545 2.00000
19 -20.5920 2.00000
20 -20.5244 2.00000
21 -20.4657 2.00000
22 -20.4384 2.00000
23 -15.9675 2.00000
24 -11.7089 2.00000
25 -11.6992 2.00000
26 -11.0943 2.00000
27 -11.0660 2.00000
28 -10.8594 2.00000
29 -10.8142 2.00000
30 -10.7040 2.00000
31 -10.6900 2.00000
32 -10.6201 2.00000
33 -10.5044 2.00000
34 -10.4388 2.00000
35 -10.3844 2.00000
36 -10.2261 2.00000
37 -10.1797 2.00000
38 -10.1610 2.00000
39 -10.1139 2.00000
40 -9.6318 2.00000
41 -9.6019 2.00000
42 -9.5492 2.00000
43 -9.4751 2.00000
44 -9.4338 2.00000
45 -9.3427 2.00000
46 -9.2770 2.00000
47 -9.2741 2.00000
48 -9.2054 2.00000
49 -9.1578 2.00000
50 -8.5778 2.00000
51 -8.5451 2.00000
52 -8.5242 2.00000
53 -8.3301 2.00000
54 -8.3249 2.00000
55 -8.2459 2.00000
56 -8.1553 2.00000
57 -7.9324 2.00000
58 -7.8247 2.00000
59 -7.6570 2.00000
60 -7.4261 2.00000
61 -7.4169 2.00000
62 -7.3563 2.00000
63 -7.3379 2.00000
64 -7.2251 2.00000
65 -7.2131 2.00000
66 -6.9511 2.00000
67 -6.8782 2.00000
68 -6.7691 2.00000
69 -6.7423 2.00000
70 -6.6508 2.00000
71 -6.5761 2.00000
72 -6.5110 2.00000
73 -6.4938 2.00000
74 -6.3886 2.00000
75 -6.2446 2.00000
76 -5.9751 2.00000
77 -5.9072 2.00000
78 -5.8626 2.00000
79 -5.8226 2.00000
80 -5.7737 2.00000
81 -5.7386 2.00000
82 -5.6969 2.00000
83 -5.6194 2.00000
84 -5.5392 2.00000
85 -5.5204 2.00000
86 -5.4517 2.00000
87 -5.3959 2.00000
88 -5.3608 2.00000
89 -5.3372 2.00000
90 -5.3143 2.00000
91 -5.2695 2.00000
92 -5.2565 2.00000
93 -5.2175 2.00000
94 -5.1556 2.00000
95 -5.1041 2.00000
96 -5.0683 2.00000
97 -5.0182 2.00000
98 -4.8829 2.00000
99 -4.8705 2.00000
100 -4.8498 2.00000
101 -4.8294 2.00000
102 -4.7834 2.00000
103 -4.7743 2.00000
104 -4.7563 2.00000
105 -4.6944 2.00000
106 -4.6449 2.00000
107 -4.5619 2.00000
108 -4.5448 2.00000
109 -4.5124 2.00000
110 -4.4302 2.00000
111 -4.4222 2.00000
112 -4.3949 2.00000
113 -4.3550 2.00000
114 -4.3343 2.00000
115 -4.2327 2.00000
116 -4.2083 2.00000
117 -4.1799 2.00000
118 -4.1540 2.00000
119 -4.0878 2.00000
120 -4.0613 2.00000
121 -3.9549 2.00000
122 -3.9345 2.00000
123 -3.8496 2.00000
124 -3.8196 2.00000
125 -3.7797 2.00000
126 -3.7213 2.00000
127 -3.7061 2.00000
128 -3.6861 2.00000
129 -3.5651 2.00000
130 -3.5190 2.00000
131 -3.4401 2.00000
132 -3.3444 2.00000
133 -3.3064 2.00000
134 -3.2443 2.00000
135 -3.2128 2.00000
136 -3.1548 2.00000
137 -3.1349 2.00000
138 -3.0977 2.00000
139 -2.9760 2.00000
140 -2.9578 2.00000
141 -2.9457 2.00000
142 -2.9015 2.00000
143 -2.7801 2.00000
144 -2.7473 2.00000
145 -2.5777 2.00000
146 -2.4997 2.00000
147 -2.2782 2.00000
148 -2.2132 2.00000
149 -2.2092 2.00000
150 -2.0943 2.00000
151 -2.0925 2.00000
152 -2.0455 2.00000
153 -2.0331 2.00000
154 -1.9210 2.00000
155 -1.9174 2.00000
156 -1.9072 2.00000
157 -1.8065 2.00000
158 -1.7995 2.00000
159 -1.7455 2.00000
160 -1.7250 2.00000
161 -1.6349 2.00000
162 -1.5811 2.00000
163 -1.5391 2.00000
164 -0.7108 0.58373
165 0.4938 -0.00000
166 0.5031 -0.00000
167 0.9668 -0.00000
168 0.9688 -0.00000
169 1.6601 -0.00000
170 1.6892 -0.00000
171 1.7336 -0.00000
172 1.7376 -0.00000
173 1.7549 -0.00000
174 1.7717 -0.00000
175 1.9092 -0.00000
176 1.9190 -0.00000
177 2.1088 -0.00000
178 2.1213 -0.00000
179 2.3169 -0.00000
180 2.3202 -0.00000
181 2.3782 -0.00000
182 2.3933 -0.00000
183 2.4865 -0.00000
184 2.4949 -0.00000
185 2.5023 -0.00000
186 2.5164 -0.00000
187 2.5343 -0.00000
188 2.5430 -0.00000
189 2.7214 -0.00000
190 2.7263 -0.00000
191 2.7568 -0.00000
192 2.7696 -0.00000
193 2.9269 -0.00000
194 2.9549 -0.00000
195 3.4513 -0.00000
196 3.4613 -0.00000
197 3.5391 -0.00000
198 3.5490 -0.00000
199 3.6132 -0.00000
200 3.6196 -0.00000
201 3.6391 -0.00000
202 3.6440 -0.00000
203 3.7404 -0.00000
204 3.7537 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1196 2.00000
2 -24.9026 2.00000
3 -24.4152 2.00000
4 -24.3388 2.00000
5 -22.9564 2.00000
6 -21.5796 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32830.46964-27574.76761 31902.64520 117.96748 -134.28030 -66.75470
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Total -4.3531591 -17.9505839 -20.0576952 -0.0429115 -1.2361879 -1.1161448
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VOLUME and BASIS-vectors are now :
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0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.625E+01 -.305E-04 0.143E-02 0.115E-03
0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.650E+01 -.323E-04 0.107E-02 -.365E-03
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0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.645E+01 -.382E-04 0.766E-03 -.173E-03
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.604E+01 -.126E-04 0.112E-02 0.405E-03
0.398E+02 -.848E+02 0.311E+02 -.449E+02 0.856E+02 -.356E+02 0.508E+01 -.849E+00 0.449E+01 0.118E-03 -.464E-03 0.903E-04
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0.422E+02 -.860E+02 -.290E+02 -.473E+02 0.871E+02 0.335E+02 0.516E+01 -.111E+01 -.443E+01 0.610E-04 -.456E-03 -.567E-04
0.514E+02 -.115E+03 -.635E+01 -.575E+02 0.120E+03 0.461E+01 0.614E+01 -.513E+01 0.176E+01 0.146E-03 -.585E-03 0.912E-04
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0.377E+02 -.821E+02 0.290E+02 -.429E+02 0.830E+02 -.334E+02 0.514E+01 -.895E+00 0.438E+01 0.959E-04 -.458E-03 0.649E-04
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0.349E+02 -.852E+02 -.332E+02 -.400E+02 0.862E+02 0.376E+02 0.506E+01 -.993E+00 -.443E+01 0.785E-04 -.456E-03 -.920E-04
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0.207E+02 -.129E+03 -.246E+02 -.210E+02 0.134E+03 0.248E+02 0.449E+00 -.530E+01 -.416E+00 -.306E-03 -.133E-02 0.457E-03
0.264E+02 -.476E+03 -.378E+02 -.275E+02 0.476E+03 0.389E+02 0.986E+00 -.453E+00 -.824E+00 -.514E-03 -.451E-02 0.836E-03
-.211E+03 -.756E+03 -.567E+02 0.252E+03 0.770E+03 0.489E+02 -.412E+02 -.144E+02 0.774E+01 0.451E-03 -.357E-02 0.921E-03
-.231E+02 -.754E+03 0.341E+03 0.304E+02 0.774E+03 -.385E+03 -.714E+01 -.194E+02 0.434E+02 -.938E-03 -.449E-02 -.574E-03
0.429E+02 -.786E+03 -.330E+03 -.515E+02 0.803E+03 0.373E+03 0.858E+01 -.167E+02 -.434E+02 0.142E-03 -.306E-02 0.971E-03
0.198E+03 -.742E+03 0.474E+02 -.238E+03 0.754E+03 -.412E+02 0.391E+02 -.121E+02 -.628E+01 -.266E-03 -.373E-02 0.796E-04
0.116E+03 -.840E+03 -.169E+03 -.120E+03 0.854E+03 0.175E+03 0.396E+01 -.135E+02 -.588E+01 -.343E-02 0.169E-02 0.567E-02
-.180E+03 -.732E+03 0.261E+03 0.186E+03 0.732E+03 -.269E+03 -.622E+01 0.837E+00 0.865E+01 0.341E-02 -.217E-02 -.451E-02
-----------------------------------------------------------------------------------------------
-.672E+02 0.139E+02 0.114E+02 -.199E-12 -.250E-11 0.568E-13 0.672E+02 -.139E+02 -.114E+02 -.997E-03 -.406E-01 0.444E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50154 7.77834 0.68328 0.000236 0.018045 -0.003782
6.50548 9.75608 4.82089 -0.009998 -0.003017 -0.001433
0.75405 7.77618 2.09165 -0.001279 0.006311 0.008536
0.75631 9.70657 3.44580 -0.010076 0.006646 0.004623
6.55874 13.70297 4.73150 -0.009641 -0.011471 0.013416
0.79259 13.61406 3.33422 0.024610 0.009839 -0.003918
6.51607 11.62175 0.70029 -0.008059 -0.022296 0.010071
6.47624 5.80841 4.79154 0.000294 -0.001451 0.002861
0.76371 11.61321 2.09362 -0.002229 -0.025922 -0.005028
0.72796 5.78913 3.40279 0.001341 0.002070 -0.001338
2.55018 16.64061 5.73110 -0.093033 0.096756 0.034516
6.50476 7.79259 6.11884 0.004125 0.006483 -0.001810
6.50790 9.71954 10.17701 0.006943 0.002883 0.003352
0.75838 7.80724 7.51907 -0.001424 0.001599 0.000099
0.76248 9.79033 8.80288 -0.002976 -0.022678 0.004678
6.51670 13.61840 10.28042 0.006390 -0.001315 0.043541
0.77898 13.71834 8.93094 -0.002137 0.023721 -0.008436
6.51498 11.75210 6.09906 -0.007114 -0.005994 -0.012606
6.47589 5.78728 10.21555 0.003296 0.003802 0.000214
0.75998 11.78827 7.51447 -0.009112 -0.026919 0.006039
0.72948 5.80998 8.83091 0.002169 0.006948 -0.005050
2.66935 7.77687 0.68330 0.000527 0.001805 -0.002781
2.67237 9.76197 4.81997 0.010941 -0.033361 -0.027865
4.58503 7.77727 2.09107 0.001526 0.022251 0.014895
4.58994 9.70953 3.44504 0.010349 0.018096 -0.001947
2.71485 13.67613 4.70301 0.004076 -0.062663 -0.010759
4.64716 13.63472 3.34489 -0.029690 0.015482 0.010674
2.68449 11.60534 0.72232 0.014602 -0.022355 0.020064
2.64430 5.80512 4.79022 0.003669 0.005375 -0.000811
4.60793 11.62495 2.10006 0.008587 -0.010590 0.006173
4.56027 5.79125 3.40323 0.000453 0.003194 -0.001860
2.67172 7.79398 6.11443 -0.003168 -0.005201 0.005791
2.67715 9.71773 10.18134 -0.004792 -0.004416 -0.001159
4.58684 7.79874 7.51592 0.002593 -0.006247 -0.005318
4.59091 9.77254 8.80264 0.007682 -0.011214 0.010225
2.67667 13.58943 10.31320 0.035071 0.018576 0.030734
4.57793 13.66065 8.93458 0.037020 -0.000325 -0.005797
2.67394 11.75152 6.10247 0.007211 -0.006015 -0.006304
2.64473 5.78640 10.21633 -0.001563 -0.001444 0.002297
4.59346 11.75658 7.50316 0.014437 -0.017351 0.018582
4.56008 5.80676 8.82993 -0.001679 -0.002278 -0.001411
4.57235 16.68585 8.05366 0.009619 0.057407 0.051289
2.71579 15.01231 5.66167 0.063705 0.088219 -0.015433
0.85302 14.93640 2.29510 -0.012969 -0.017778 0.015282
2.56053 4.50565 5.86402 0.000566 0.008102 0.003976
0.64224 4.47954 2.34102 0.004599 0.004021 0.000910
2.78008 14.91097 0.50954 0.004158 -0.013794 0.006412
0.98171 15.17020 8.16504 -0.141753 -0.032109 0.018811
2.55910 4.48044 0.44481 0.003416 -0.001472 0.000842
0.64495 4.52182 7.74365 0.002307 0.004292 0.000100
6.54051 15.03480 5.70909 0.049921 0.080728 -0.009430
4.70754 14.94544 2.29438 0.000243 -0.016484 0.015996
6.39060 4.51043 5.86687 0.003803 -0.001728 0.001347
4.47613 4.48287 2.34032 0.002915 -0.001517 0.000947
6.60305 14.93664 0.48575 0.005064 0.005692 -0.013736
4.55637 15.04881 8.05892 -0.035723 0.054072 -0.032477
6.39124 4.48127 0.44396 0.002866 0.002383 -0.000850
4.47573 4.51612 7.74606 0.002125 -0.003257 -0.001347
0.08867 15.02628 1.63959 -0.009581 0.016044 -0.001401
7.15107 4.42659 6.51894 0.001287 -0.001000 0.000276
1.40067 4.39058 1.68887 0.000495 -0.000103 0.002026
2.01130 15.03702 1.15101 -0.007181 0.002931 0.006670
0.22663 15.75869 7.96554 -0.018487 0.001264 0.018251
7.14952 4.39307 1.09661 -0.000718 -0.000940 -0.001037
1.40637 4.43273 7.09319 0.000616 0.001792 0.002841
7.20843 15.75391 5.62999 -0.098432 -0.069580 -0.013074
3.93214 15.04143 1.65169 0.005379 0.007653 0.007793
3.32030 4.41911 6.51627 0.001879 0.005221 -0.000692
5.23425 4.39477 1.68763 -0.000165 -0.002160 0.001098
5.83708 15.04792 1.13743 0.001179 0.000641 -0.007916
3.31745 4.39296 1.09729 0.000654 -0.001212 -0.000751
5.23656 4.43014 7.09452 0.002510 -0.000392 0.000638
3.36967 18.39759 7.04964 0.113534 -0.532741 -0.189233
3.45744 17.31830 6.96663 -0.086000 -0.079759 0.195677
6.11253 17.09560 7.79739 -0.079249 -0.058168 -0.022424
2.78184 17.22252 4.26256 0.163254 -0.070415 0.034434
4.29403 17.21761 9.53881 0.012049 -0.055110 -0.055293
0.96271 16.91881 5.93379 -0.084650 -0.022198 -0.023514
3.46534 19.87155 6.96143 0.234124 0.236613 -0.339674
4.44364 19.41089 5.56906 -0.127540 0.439485 0.200699
-----------------------------------------------------------------------------------
total drift: 0.022800 0.010474 -0.014721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2030458745 eV
energy without entropy= -444.1698261797 energy(sigma->0) = -444.19197264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.705
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.795
6 0.710 0.927 0.152 1.788
7 0.726 0.937 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.628 0.951 0.478 2.057
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.704
16 0.710 0.926 0.151 1.788
17 0.706 0.924 0.165 1.795
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.929 0.062 1.715
26 0.704 0.919 0.169 1.792
27 0.711 0.922 0.152 1.784
28 0.726 0.942 0.060 1.728
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.932 0.153 1.796
37 0.704 0.922 0.172 1.797
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.700
41 0.706 0.915 0.148 1.770
42 0.628 0.951 0.481 2.060
43 1.237 2.973 0.005 4.215
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.246 2.939 0.010 4.196
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.217
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.004 0.000 0.136
74 0.962 2.255 0.007 3.224
75 1.472 3.752 0.005 5.229
76 1.474 3.749 0.006 5.230
77 1.474 3.750 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.499 3.574 0.003 5.076
80 1.503 3.547 0.002 5.052
--------------------------------------------------
tot 61.82 110.36 5.00 177.18
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 788.866
User time (sec): 787.034
System time (sec): 1.832
Elapsed time (sec): 788.921
Maximum memory used (kb): 1604412.
Average memory used (kb): N/A
Minor page faults: 190974
Major page faults: 0
Voluntary context switches: 8133