iterations/neb0_image01_iter23_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 13:16:39
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 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.658 0.521- 76 1.59 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 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 0.348 0.385 0.444- 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 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 30 2.35 5 2.36 26 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.365 0.594 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.113 0.596 0.742- 63 0.98 17 1.65
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.740- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.04
74 0.471 0.684 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.61
76 0.392 0.680 0.388- 11 1.59
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.65
80 0.579 0.795 0.565- 79 1.65
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)
0.847826590 0.306659380 0.063387170
0.848062350 0.385015670 0.444786060
0.097684600 0.306689840 0.193237410
0.097973970 0.382916210 0.318053440
0.853617500 0.540755840 0.434924580
0.103305810 0.537106600 0.308618850
0.849151470 0.457927900 0.065054610
0.844215200 0.228847330 0.441995470
0.099097170 0.458122560 0.193095350
0.094261080 0.228198800 0.314221690
0.345397290 0.657518850 0.520888560
0.847702070 0.307315160 0.564207650
0.849050130 0.383035420 0.939016310
0.097785220 0.307383860 0.693167520
0.098918220 0.385263420 0.811930710
0.848930060 0.536693720 0.949113580
0.097907860 0.540867760 0.822485190
0.849711930 0.463850050 0.562860690
0.844157720 0.228094210 0.942764900
0.098617880 0.463916630 0.693188350
0.094165060 0.228873790 0.814966050
0.347610730 0.306615710 0.063407870
0.348383390 0.384789070 0.444432710
0.597690420 0.306555500 0.193024330
0.598479870 0.382765400 0.317707590
0.355503740 0.539403060 0.433652250
0.605315060 0.536863940 0.307146560
0.348769100 0.457851690 0.065536250
0.344374240 0.228750160 0.441949970
0.599516350 0.457901080 0.192563560
0.594311880 0.228071280 0.313993030
0.347817470 0.307189030 0.564229950
0.348450500 0.383021890 0.939268190
0.597809430 0.307387050 0.693297250
0.598743740 0.385192090 0.812537960
0.347479420 0.536515980 0.950010850
0.596721230 0.539277540 0.824165910
0.349189850 0.463274270 0.563762710
0.343998600 0.228049610 0.942843670
0.599635440 0.463627960 0.692746770
0.594090610 0.228858400 0.815107860
0.604762530 0.658187420 0.741168980
0.364839290 0.593658830 0.517895010
0.111416020 0.589509820 0.212915310
0.333370070 0.177632060 0.541581870
0.083179750 0.176555170 0.216037170
0.360768540 0.588550090 0.046024550
0.112531650 0.596196770 0.742360920
0.333145670 0.176433480 0.041099870
0.083387080 0.177868020 0.715001280
0.842610790 0.595783640 0.517166930
0.613517600 0.588765400 0.210398590
0.833342600 0.177787410 0.541794300
0.583373800 0.176394210 0.215895590
0.862086500 0.589085100 0.044380240
0.591027150 0.594196160 0.742639390
0.833396170 0.176500670 0.041087370
0.583306070 0.177890590 0.715045270
0.011788690 0.593077520 0.152592500
0.932592420 0.174526480 0.601989870
0.182182970 0.173094730 0.155878530
0.261273020 0.593124650 0.106008200
0.016638100 0.621613740 0.739608080
0.932272890 0.173155170 0.101417560
0.182682220 0.174538590 0.654894230
0.939873380 0.620790950 0.518597780
0.512517380 0.592815800 0.151240560
0.432527500 0.174361520 0.601825470
0.682273460 0.172987620 0.155616710
0.762138010 0.593102420 0.104570040
0.432167630 0.173006030 0.101270610
0.682624230 0.174618570 0.654920290
0.458108400 0.724926590 0.640082160
0.470884620 0.683985330 0.632923600
0.808119210 0.672218170 0.721242050
0.392062670 0.679829730 0.387519880
0.561682230 0.681102780 0.875030470
0.139950760 0.670732170 0.538080130
0.421041400 0.793387630 0.668057640
0.579149940 0.795429550 0.565042950
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)
0.84782659 0.30665938 0.06338717
0.84806235 0.38501567 0.44478606
0.09768460 0.30668984 0.19323741
0.09797397 0.38291621 0.31805344
0.85361750 0.54075584 0.43492458
0.10330581 0.53710660 0.30861885
0.84915147 0.45792790 0.06505461
0.84421520 0.22884733 0.44199547
0.09909717 0.45812256 0.19309535
0.09426108 0.22819880 0.31422169
0.34539729 0.65751885 0.52088856
0.84770207 0.30731516 0.56420765
0.84905013 0.38303542 0.93901631
0.09778522 0.30738386 0.69316752
0.09891822 0.38526342 0.81193071
0.84893006 0.53669372 0.94911358
0.09790786 0.54086776 0.82248519
0.84971193 0.46385005 0.56286069
0.84415772 0.22809421 0.94276490
0.09861788 0.46391663 0.69318835
0.09416506 0.22887379 0.81496605
0.34761073 0.30661571 0.06340787
0.34838339 0.38478907 0.44443271
0.59769042 0.30655550 0.19302433
0.59847987 0.38276540 0.31770759
0.35550374 0.53940306 0.43365225
0.60531506 0.53686394 0.30714656
0.34876910 0.45785169 0.06553625
0.34437424 0.22875016 0.44194997
0.59951635 0.45790108 0.19256356
0.59431188 0.22807128 0.31399303
0.34781747 0.30718903 0.56422995
0.34845050 0.38302189 0.93926819
0.59780943 0.30738705 0.69329725
0.59874374 0.38519209 0.81253796
0.34747942 0.53651598 0.95001085
0.59672123 0.53927754 0.82416591
0.34918985 0.46327427 0.56376271
0.34399860 0.22804961 0.94284367
0.59963544 0.46362796 0.69274677
0.59409061 0.22885840 0.81510786
0.60476253 0.65818742 0.74116898
0.36483929 0.59365883 0.51789501
0.11141602 0.58950982 0.21291531
0.33337007 0.17763206 0.54158187
0.08317975 0.17655517 0.21603717
0.36076854 0.58855009 0.04602455
0.11253165 0.59619677 0.74236092
0.33314567 0.17643348 0.04109987
0.08338708 0.17786802 0.71500128
0.84261079 0.59578364 0.51716693
0.61351760 0.58876540 0.21039859
0.83334260 0.17778741 0.54179430
0.58337380 0.17639421 0.21589559
0.86208650 0.58908510 0.04438024
0.59102715 0.59419616 0.74263939
0.83339617 0.17650067 0.04108737
0.58330607 0.17789059 0.71504527
0.01178869 0.59307752 0.15259250
0.93259242 0.17452648 0.60198987
0.18218297 0.17309473 0.15587853
0.26127302 0.59312465 0.10600820
0.01663810 0.62161374 0.73960808
0.93227289 0.17315517 0.10141756
0.18268222 0.17453859 0.65489423
0.93987338 0.62079095 0.51859778
0.51251738 0.59281580 0.15124056
0.43252750 0.17436152 0.60182547
0.68227346 0.17298762 0.15561671
0.76213801 0.59310242 0.10457004
0.43216763 0.17300603 0.10127061
0.68262423 0.17461857 0.65492029
0.45810840 0.72492659 0.64008216
0.47088462 0.68398533 0.63292360
0.80811921 0.67221817 0.72124205
0.39206267 0.67982973 0.38751988
0.56168223 0.68110278 0.87503047
0.13995076 0.67073217 0.53808013
0.42104140 0.79338763 0.66805764
0.57914994 0.79542955 0.56504295
position of ions in cartesian coordinates (Angst):
6.49697994 7.76651679 0.68694324
6.49878659 9.75098386 4.82026218
0.74856686 7.76728823 2.09416405
0.75078433 9.69781252 3.44682782
6.54135626 13.69529056 4.71339075
0.79164275 13.60286917 3.34458272
6.50713263 11.59757358 0.70501372
6.46930550 5.79583325 4.79001983
0.75939152 11.60250358 2.09262451
0.72233208 5.77940845 3.40530215
2.64681397 16.65245390 5.64500476
6.49602573 7.78312521 6.11446500
6.50635605 9.70083165 10.17636390
0.74933792 7.78486512 7.51203664
0.75802021 9.75725843 8.79910421
6.50543594 13.59241249 10.28579064
0.75027772 13.69812506 8.91348585
6.51142749 11.74755914 6.09986764
6.46886502 5.77675958 10.21698834
0.75571868 11.74924535 7.51226238
0.72159627 5.79650338 8.83199898
2.66377579 7.76541079 0.68716757
2.66969676 9.74524494 4.81643283
4.58016146 7.76388590 2.09185485
4.58621109 9.69399307 3.44307976
2.72426071 13.66102978 4.69960218
4.63858984 13.59672352 3.32862713
2.67265249 11.59564347 0.71023338
2.63897424 5.79337230 4.78952673
4.59415374 11.59689433 2.08686137
4.55427137 5.77617885 3.40282410
2.66536005 7.77993081 6.11470667
2.67021103 9.70048899 10.17909358
4.58107344 7.78494591 7.51344256
4.58823315 9.75545191 8.80568513
2.66276954 13.58791101 10.29551458
4.57273446 13.65785083 8.93170025
2.67587674 11.73297682 6.10964307
2.63609567 5.77563003 10.21784199
4.59506634 11.74193444 7.50747686
4.55257575 5.79611361 8.83353581
4.63435574 16.66938624 8.03224094
2.79579996 15.03512226 5.61256288
0.85379210 14.93004360 2.30741857
2.55464818 4.49874508 5.86926354
0.63741474 4.47147155 2.34125098
2.76460540 14.90573729 0.49878001
0.86234129 15.09939864 8.04515830
2.55292858 4.46838960 0.44540998
0.63900353 4.50472105 7.74865477
6.45701074 15.08893562 5.60467248
4.70144672 14.91119027 2.28014422
6.38598768 4.50267950 5.87156570
4.47045177 4.46739504 2.33971664
6.60625506 14.91928706 0.48096020
4.52910015 15.04873079 8.04817616
6.38639819 4.47009127 0.44527451
4.46993275 4.50529266 7.74913150
0.09033791 15.02039989 1.65368460
7.14654897 4.42009254 6.52392074
1.39608632 4.38383175 1.68929616
2.00216128 15.02159351 1.14883843
0.12749942 15.74311390 8.01532506
7.14410038 4.38536247 1.09908847
1.39991212 4.42039924 7.09725904
7.20234370 15.72227576 5.62017898
3.92747193 15.01377151 1.63903327
3.31450149 4.41591473 6.52213909
5.22832975 4.38111906 1.68645875
5.84033978 15.02103051 1.13325271
3.31174377 4.38158532 1.09749593
5.23101774 4.42242483 7.09754146
3.51053048 18.35963580 6.93673679
3.60843593 17.32274926 6.85915761
6.19269832 17.02473182 7.81628762
3.00441545 17.21750371 4.19965369
4.30422710 17.24974523 9.48293271
1.07245667 16.98709708 5.83131427
3.22648235 20.09349379 7.23991434
4.43808391 20.14520787 6.12351736
--------------------------------------------------------------------------------------------------------
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 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. 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 2364
Maximum index for augmentation-charges 4212 (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 : 1704
total energy-change (2. order) : 0.2088343E+04 (-0.1160676E+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 = 21713.61161396
-Hartree energ DENC = -35896.69075164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67118025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341048
eigenvalues EBANDS = -538.33949089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.34331504 eV
energy without entropy = 2088.33990456 energy(sigma->0) = 2088.34217821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228927E+04 (-0.2139849E+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 = 21713.61161396
-Hartree energ DENC = -35896.69075164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67118025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660354
eigenvalues EBANDS = -2767.26993154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58393255 eV
energy without entropy = -140.59053609 energy(sigma->0) = -140.58613373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3213856E+03 (-0.3174037E+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 = 21713.61161396
-Hartree energ DENC = -35896.69075164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67118025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03108192
eigenvalues EBANDS = -3088.61788012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.96956659 eV
energy without entropy = -461.93848467 energy(sigma->0) = -461.95920595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1374040E+02 (-0.1357389E+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 = 21713.61161396
-Hartree energ DENC = -35896.69075164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67118025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02939619
eigenvalues EBANDS = -3102.35996777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.70996850 eV
energy without entropy = -475.68057232 energy(sigma->0) = -475.70016977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.4787804E+00 (-0.4784695E+00)
number of electron 325.9999915 magnetization
augmentation part 12.3550717 magnetization
Broyden mixing:
rms(total) = 0.43432E+01 rms(broyden)= 0.43401E+01
rms(prec ) = 0.45488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -35896.69075164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67118025
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02972101
eigenvalues EBANDS = -3102.83842334
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.18874890 eV
energy without entropy = -476.15902789 energy(sigma->0) = -476.17884190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1910340E+02 (-0.1961676E+02)
number of electron 325.9999913 magnetization
augmentation part 7.8814852 magnetization
Broyden mixing:
rms(total) = 0.41091E+01 rms(broyden)= 0.41072E+01
rms(prec ) = 0.45070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5401
0.5401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36280.45343824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.03013729
PAW double counting = 19966.17698388 -19297.80281153
entropy T*S EENTRO = 0.02261269
eigenvalues EBANDS = -2720.55232572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.08535347 eV
energy without entropy = -457.10796615 energy(sigma->0) = -457.09289103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4815889E+01 (-0.4198521E+01)
number of electron 325.9999944 magnetization
augmentation part 9.6039337 magnetization
Broyden mixing:
rms(total) = 0.21961E+01 rms(broyden)= 0.21936E+01
rms(prec ) = 0.23370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7626
1.1616 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36323.72019987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.40992737
PAW double counting = 23599.29847353 -22928.87473392
entropy T*S EENTRO = -0.02444038
eigenvalues EBANDS = -2672.85197983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.26946494 eV
energy without entropy = -452.24502456 energy(sigma->0) = -452.26131814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6867111E+01 (-0.9547204E+00)
number of electron 325.9999932 magnetization
augmentation part 9.3047762 magnetization
Broyden mixing:
rms(total) = 0.10461E+01 rms(broyden)= 0.10424E+01
rms(prec ) = 0.10910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9680
1.5870 0.9412 0.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36366.90379222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25763873
PAW double counting = 29097.65359684 -28428.17003080
entropy T*S EENTRO = -0.06733788
eigenvalues EBANDS = -2626.66591695
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40235411 eV
energy without entropy = -445.33501623 energy(sigma->0) = -445.37990815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2642133E+00 (-0.6482916E+00)
number of electron 325.9999914 magnetization
augmentation part 8.9690029 magnetization
Broyden mixing:
rms(total) = 0.88756E+00 rms(broyden)= 0.88191E+00
rms(prec ) = 0.91846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9078
1.6288 0.3941 0.9297 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36394.52547574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.34809137
PAW double counting = 33193.91942656 -32524.89389549
entropy T*S EENTRO = 0.00328878
eigenvalues EBANDS = -2602.48306442
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.13814078 eV
energy without entropy = -445.14142957 energy(sigma->0) = -445.13923704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7047606E+00 (-0.7299198E-01)
number of electron 325.9999921 magnetization
augmentation part 9.0223994 magnetization
Broyden mixing:
rms(total) = 0.51954E+00 rms(broyden)= 0.51877E+00
rms(prec ) = 0.54173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
1.8803 1.8803 1.0089 0.3873 0.5539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36405.07103544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15281333
PAW double counting = 33878.82443556 -33209.59266775
entropy T*S EENTRO = -0.01276384
eigenvalues EBANDS = -2592.22765025
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43338023 eV
energy without entropy = -444.42061639 energy(sigma->0) = -444.42912561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1675349E+01 (-0.1601388E+01)
number of electron 325.9999943 magnetization
augmentation part 9.7300507 magnetization
Broyden mixing:
rms(total) = 0.13368E+01 rms(broyden)= 0.13273E+01
rms(prec ) = 0.14674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
2.2166 1.0581 1.0581 0.5154 0.5154 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.14730255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38636290
PAW double counting = 34723.70761484 -34054.01753785
entropy T*S EENTRO = -0.00509927
eigenvalues EBANDS = -2574.52625523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.10872900 eV
energy without entropy = -446.10362973 energy(sigma->0) = -446.10702924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1881496E+01 (-0.5979880E-01)
number of electron 325.9999925 magnetization
augmentation part 9.1917850 magnetization
Broyden mixing:
rms(total) = 0.12865E+00 rms(broyden)= 0.87447E-01
rms(prec ) = 0.10122E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.3447 1.2904 0.9225 0.9225 0.5305 0.4642 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36422.04197562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98911305
PAW double counting = 35084.99935068 -34415.56791827
entropy T*S EENTRO = -0.02282719
eigenvalues EBANDS = -2577.07646404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22723322 eV
energy without entropy = -444.20440603 energy(sigma->0) = -444.21962416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1492259E+00 (-0.1153551E-01)
number of electron 325.9999924 magnetization
augmentation part 9.1323854 magnetization
Broyden mixing:
rms(total) = 0.70238E-01 rms(broyden)= 0.64218E-01
rms(prec ) = 0.67839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0909
2.3289 2.3289 0.9451 0.9451 0.8415 0.5335 0.3504 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36424.28188113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18223126
PAW double counting = 35176.91249403 -34507.45713335
entropy T*S EENTRO = -0.02032929
eigenvalues EBANDS = -2575.20532877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37645909 eV
energy without entropy = -444.35612980 energy(sigma->0) = -444.36968266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2362166E-01 (-0.3200622E-02)
number of electron 325.9999926 magnetization
augmentation part 9.1871365 magnetization
Broyden mixing:
rms(total) = 0.98375E-01 rms(broyden)= 0.98161E-01
rms(prec ) = 0.10911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.6059 2.6059 1.0355 1.0355 0.8124 0.8124 0.5280 0.4652 0.3522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36424.49432335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18953327
PAW double counting = 34998.81232628 -34329.22633470
entropy T*S EENTRO = -0.02829395
eigenvalues EBANDS = -2575.14647646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40008075 eV
energy without entropy = -444.37178680 energy(sigma->0) = -444.39064943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2961876E-02 (-0.7413786E-03)
number of electron 325.9999923 magnetization
augmentation part 9.1312901 magnetization
Broyden mixing:
rms(total) = 0.44329E-01 rms(broyden)= 0.42440E-01
rms(prec ) = 0.47389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
2.5772 2.5772 1.0283 1.0283 0.8710 0.8710 0.5897 0.5071 0.4879 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36424.30354222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24329970
PAW double counting = 34933.99364937 -34264.40686487
entropy T*S EENTRO = -0.02088350
eigenvalues EBANDS = -2575.39626551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39711887 eV
energy without entropy = -444.37623537 energy(sigma->0) = -444.39015770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2472013E-02 (-0.2376274E-03)
number of electron 325.9999924 magnetization
augmentation part 9.1407378 magnetization
Broyden mixing:
rms(total) = 0.17348E-01 rms(broyden)= 0.17342E-01
rms(prec ) = 0.19597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.7012 2.7012 1.2642 0.9620 0.9620 1.0287 0.6690 0.6690 0.5210 0.4676
0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36424.75895926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26098457
PAW double counting = 34942.27061815 -34272.69024543
entropy T*S EENTRO = -0.01939178
eigenvalues EBANDS = -2574.95608531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39959088 eV
energy without entropy = -444.38019911 energy(sigma->0) = -444.39312696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2429196E-02 (-0.1868617E-03)
number of electron 325.9999924 magnetization
augmentation part 9.1349117 magnetization
Broyden mixing:
rms(total) = 0.28088E-01 rms(broyden)= 0.28048E-01
rms(prec ) = 0.31016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.8985 2.6307 1.4825 1.0226 1.0226 0.9330 0.8143 0.8143 0.3527 0.4794
0.4794 0.5481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36424.99289390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28184292
PAW double counting = 34922.66296632 -34253.07960006
entropy T*S EENTRO = -0.02052748
eigenvalues EBANDS = -2574.74729605
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40202008 eV
energy without entropy = -444.38149260 energy(sigma->0) = -444.39517759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1099794E-02 (-0.3386862E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1411930 magnetization
Broyden mixing:
rms(total) = 0.14404E-01 rms(broyden)= 0.14364E-01
rms(prec ) = 0.15944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
3.2177 2.4794 2.2426 1.0521 1.0521 1.0368 1.0368 0.7906 0.7906 0.3526
0.4751 0.5098 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36425.33846494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28850115
PAW double counting = 34914.90138419 -34245.31909465
entropy T*S EENTRO = -0.01966982
eigenvalues EBANDS = -2574.40926396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40311987 eV
energy without entropy = -444.38345006 energy(sigma->0) = -444.39656327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2642637E-02 (-0.5181379E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1478293 magnetization
Broyden mixing:
rms(total) = 0.32033E-02 rms(broyden)= 0.28643E-02
rms(prec ) = 0.39750E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1824
3.2006 2.3901 2.3901 1.1001 1.1001 1.0694 1.0694 0.8119 0.8119 0.3526
0.7084 0.5701 0.4789 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36425.81648046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29853630
PAW double counting = 34912.73761279 -34243.15927247
entropy T*S EENTRO = -0.01900592
eigenvalues EBANDS = -2573.94064091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40576251 eV
energy without entropy = -444.38675659 energy(sigma->0) = -444.39942720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1168638E-02 (-0.2371478E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1500028 magnetization
Broyden mixing:
rms(total) = 0.43705E-02 rms(broyden)= 0.43411E-02
rms(prec ) = 0.51682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
3.1158 2.3866 2.3866 1.1833 1.1833 1.0820 1.0820 0.9890 0.9890 0.7800
0.7800 0.3526 0.4767 0.5060 0.5743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36425.96331851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29997540
PAW double counting = 34917.04511807 -34247.46752906
entropy T*S EENTRO = -0.01892638
eigenvalues EBANDS = -2573.79573884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40693115 eV
energy without entropy = -444.38800477 energy(sigma->0) = -444.40062236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.6189642E-03 (-0.1086965E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1483499 magnetization
Broyden mixing:
rms(total) = 0.18803E-02 rms(broyden)= 0.18745E-02
rms(prec ) = 0.26284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
3.7590 2.6046 2.6046 1.2828 1.2828 1.2065 1.1353 1.1353 0.9564 0.9564
0.7673 0.7673 0.3526 0.4771 0.5047 0.5705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.07026269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30442167
PAW double counting = 34927.74921407 -34258.17262319
entropy T*S EENTRO = -0.01900061
eigenvalues EBANDS = -2573.69278753
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40755011 eV
energy without entropy = -444.38854950 energy(sigma->0) = -444.40121658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1228876E-02 (-0.2051649E-04)
number of electron 325.9999924 magnetization
augmentation part 9.1477919 magnetization
Broyden mixing:
rms(total) = 0.22820E-02 rms(broyden)= 0.22775E-02
rms(prec ) = 0.24911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
4.8240 2.9307 2.5053 1.8533 1.0029 1.0029 1.1454 1.1454 1.0114 1.0114
0.9339 0.8127 0.8127 0.3526 0.4771 0.5047 0.5721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.25421280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30592084
PAW double counting = 34929.86836807 -34260.29208065
entropy T*S EENTRO = -0.01904302
eigenvalues EBANDS = -2573.51121959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40877899 eV
energy without entropy = -444.38973597 energy(sigma->0) = -444.40243132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2825763E-03 (-0.5762756E-05)
number of electron 325.9999924 magnetization
augmentation part 9.1480480 magnetization
Broyden mixing:
rms(total) = 0.15520E-02 rms(broyden)= 0.15516E-02
rms(prec ) = 0.17140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
5.4518 2.8611 2.3995 2.0725 1.1416 1.1416 1.0680 1.0680 1.0125 1.0125
0.9605 0.9605 0.7755 0.7755 0.3526 0.4771 0.5048 0.5716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.30067968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30338934
PAW double counting = 34927.61810593 -34258.04221297
entropy T*S EENTRO = -0.01903130
eigenvalues EBANDS = -2573.46212105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40906157 eV
energy without entropy = -444.39003027 energy(sigma->0) = -444.40271780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8528347E-04 (-0.5016339E-05)
number of electron 325.9999924 magnetization
augmentation part 9.1481226 magnetization
Broyden mixing:
rms(total) = 0.99731E-03 rms(broyden)= 0.99136E-03
rms(prec ) = 0.11006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
5.7176 2.9701 2.2042 2.2042 1.0514 1.0514 1.2163 1.2163 1.0304 1.0304
0.9329 0.9329 0.3526 0.9035 0.7902 0.7902 0.4771 0.5048 0.5720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.29521855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30231935
PAW double counting = 34925.11168297 -34255.53509589
entropy T*S EENTRO = -0.01905397
eigenvalues EBANDS = -2573.46726892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40914685 eV
energy without entropy = -444.39009288 energy(sigma->0) = -444.40279552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.4666115E-04 (-0.6527507E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1479994 magnetization
Broyden mixing:
rms(total) = 0.59269E-03 rms(broyden)= 0.59203E-03
rms(prec ) = 0.66390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
6.4041 2.9893 2.2888 2.2888 1.6001 1.6001 1.0567 1.0567 1.0232 1.0232
0.9799 0.9799 0.3526 0.9350 0.9350 0.7971 0.7971 0.4771 0.5048 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.30140897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30222366
PAW double counting = 34925.30026533 -34255.72359813
entropy T*S EENTRO = -0.01906355
eigenvalues EBANDS = -2573.46110001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40919351 eV
energy without entropy = -444.39012996 energy(sigma->0) = -444.40283899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.8341203E-04 (-0.1625219E-05)
number of electron 325.9999924 magnetization
augmentation part 9.1480470 magnetization
Broyden mixing:
rms(total) = 0.53203E-03 rms(broyden)= 0.53154E-03
rms(prec ) = 0.59008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
6.9269 3.1395 2.3718 2.2321 1.4653 1.4653 1.0277 1.0277 1.3992 1.0224
1.0224 0.3526 0.9772 0.9772 0.9018 0.9018 0.7775 0.7775 0.4771 0.5048
0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.31230264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30175916
PAW double counting = 34924.64187586 -34255.06459167
entropy T*S EENTRO = -0.01906043
eigenvalues EBANDS = -2573.45044536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40927692 eV
energy without entropy = -444.39021649 energy(sigma->0) = -444.40292344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1678303E-04 (-0.2201165E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1479792 magnetization
Broyden mixing:
rms(total) = 0.28588E-03 rms(broyden)= 0.28522E-03
rms(prec ) = 0.31731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
6.9881 3.1389 2.4857 2.1429 1.8647 1.3821 1.3821 1.0489 1.0489 1.0236
1.0236 1.0442 1.0442 0.3526 0.8651 0.8651 0.8719 0.7910 0.7910 0.4771
0.5048 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.31905639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30201029
PAW double counting = 34925.17354508 -34255.59649524
entropy T*S EENTRO = -0.01906758
eigenvalues EBANDS = -2573.44371804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40929370 eV
energy without entropy = -444.39022612 energy(sigma->0) = -444.40293784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1398622E-04 (-0.1311524E-06)
number of electron 325.9999924 magnetization
augmentation part 9.1479378 magnetization
Broyden mixing:
rms(total) = 0.22567E-03 rms(broyden)= 0.22556E-03
rms(prec ) = 0.25155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
7.1310 3.2809 2.5092 2.5092 1.5580 1.3634 1.3634 1.0409 1.0409 1.2484
1.0513 1.0513 1.0651 1.0651 0.9419 0.9419 0.3526 0.8907 0.7880 0.7880
0.4771 0.5048 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.32442632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30219395
PAW double counting = 34925.17213585 -34255.59519479
entropy T*S EENTRO = -0.01906830
eigenvalues EBANDS = -2573.43843625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40930769 eV
energy without entropy = -444.39023940 energy(sigma->0) = -444.40295159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1408932E-04 (-0.5814322E-07)
number of electron 325.9999924 magnetization
augmentation part 9.1478227 magnetization
Broyden mixing:
rms(total) = 0.13459E-03 rms(broyden)= 0.13132E-03
rms(prec ) = 0.15030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
7.3118 3.6585 2.9682 2.6120 2.0532 1.6884 1.3927 1.3927 1.0375 1.0375
1.0353 1.0353 1.0287 1.0287 0.3526 0.9618 0.9618 0.8942 0.8942 0.4771
0.5048 0.5719 0.7872 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.32085749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30195058
PAW double counting = 34925.22003340 -34255.64295334
entropy T*S EENTRO = -0.01907937
eigenvalues EBANDS = -2573.44190373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40932178 eV
energy without entropy = -444.39024241 energy(sigma->0) = -444.40296199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1040133E-04 (-0.6284178E-07)
number of electron 325.9999924 magnetization
augmentation part 9.1478536 magnetization
Broyden mixing:
rms(total) = 0.63783E-04 rms(broyden)= 0.63616E-04
rms(prec ) = 0.70337E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
7.3642 4.1857 3.0701 2.4352 1.7840 1.7840 1.0400 1.0400 1.2879 1.2879
0.3526 1.0350 1.0350 1.1675 1.1675 1.0601 1.0601 0.4771 0.5048 0.5719
0.8865 0.8865 0.7855 0.7855 0.8356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.32463332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30197255
PAW double counting = 34925.33766070 -34255.76058438
entropy T*S EENTRO = -0.01907645
eigenvalues EBANDS = -2573.43815945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40933218 eV
energy without entropy = -444.39025573 energy(sigma->0) = -444.40297336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1434648E-05 (-0.1615898E-07)
number of electron 325.9999924 magnetization
augmentation part 9.1478536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.61161396
-Hartree energ DENC = -36426.32821525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30215452
PAW double counting = 34925.36522059 -34255.78819002
entropy T*S EENTRO = -0.01907532
eigenvalues EBANDS = -2573.43471629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40933362 eV
energy without entropy = -444.39025829 energy(sigma->0) = -444.40297517
--------------------------------------------------------------------------------------------------------
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 -89.5991 2 -89.6503 3 -89.6009 4 -89.6166 5 -89.7392
6 -89.7645 7 -89.4854 8 -89.9450 9 -89.4914 10 -89.9369
11 -90.5533 12 -89.5767 13 -89.6166 14 -89.5776 15 -89.6529
16 -89.7404 17 -89.7407 18 -89.5858 19 -89.9353 20 -89.5859
21 -89.9443 22 -89.5980 23 -89.6588 24 -89.5985 25 -89.6130
26 -89.8903 27 -89.7127 28 -89.4612 29 -89.9468 30 -89.4652
31 -89.9372 32 -89.5800 33 -89.6150 34 -89.5812 35 -89.6619
36 -89.6945 37 -89.8763 38 -89.6164 39 -89.9355 40 -89.6183
41 -89.9452 42 -90.5398 43 -76.5912 44 -76.6067 45 -76.7383
46 -76.7435 47 -76.5342 48 -76.3825 49 -76.7427 50 -76.7394
51 -76.3441 52 -76.5475 53 -76.7365 54 -76.7403 55 -76.5734
56 -76.5908 57 -76.7418 58 -76.7373 59 -39.8303 60 -40.0452
61 -40.0786 62 -39.7694 63 -40.2888 64 -40.0745 65 -40.0501
66 -40.2410 67 -39.7362 68 -40.0499 69 -40.0743 70 -39.7461
71 -40.0770 72 -40.0460 73 -38.5568 74 -68.4133 75 -80.9479
76 -80.6235 77 -80.6190 78 -81.0072 79 -79.8249 80 -79.5919
E-fermi : -0.5686 XC(G=0): -5.5647 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2815 2.00000
2 -25.2460 2.00000
3 -24.6809 2.00000
4 -24.6506 2.00000
5 -23.8972 2.00000
6 -21.4805 2.00000
7 -21.4373 2.00000
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9 -20.9483 2.00000
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14 -20.8064 2.00000
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16 -20.7596 2.00000
17 -20.6812 2.00000
18 -20.6320 2.00000
19 -20.6047 2.00000
20 -20.5076 2.00000
21 -20.4467 2.00000
22 -20.2337 2.00000
23 -16.4487 2.00000
24 -12.1261 2.00000
25 -11.4559 2.00000
26 -11.1356 2.00000
27 -11.0517 2.00000
28 -10.7523 2.00000
29 -10.7382 2.00000
30 -10.5012 2.00000
31 -10.4375 2.00000
32 -10.2383 2.00000
33 -10.2124 2.00000
34 -10.1043 2.00000
35 -10.0890 2.00000
36 -9.9993 2.00000
37 -9.9966 2.00000
38 -9.8586 2.00000
39 -9.8222 2.00000
40 -9.8081 2.00000
41 -9.5272 2.00000
42 -9.4890 2.00000
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44 -9.3964 2.00000
45 -9.2624 2.00000
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48 -8.9243 2.00000
49 -8.8512 2.00000
50 -8.6969 2.00000
51 -8.6407 2.00000
52 -8.5089 2.00000
53 -8.4556 2.00000
54 -8.2636 2.00000
55 -8.1648 2.00000
56 -8.0619 2.00000
57 -7.9402 2.00000
58 -7.7865 2.00000
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60 -7.5720 2.00000
61 -7.4753 2.00000
62 -7.4455 2.00000
63 -7.3909 2.00000
64 -7.3700 2.00000
65 -7.1476 2.00000
66 -7.0644 2.00000
67 -6.9783 2.00000
68 -6.9024 2.00000
69 -6.8902 2.00000
70 -6.7984 2.00000
71 -6.7445 2.00000
72 -6.6854 2.00000
73 -6.6058 2.00000
74 -6.5968 2.00000
75 -6.5362 2.00000
76 -6.4596 2.00000
77 -6.3609 2.00000
78 -6.3349 2.00000
79 -6.1859 2.00000
80 -6.1110 2.00000
81 -6.0556 2.00000
82 -5.9370 2.00000
83 -5.8085 2.00000
84 -5.8021 2.00000
85 -5.6433 2.00000
86 -5.6042 2.00000
87 -5.5417 2.00000
88 -5.5120 2.00000
89 -5.4683 2.00000
90 -5.4540 2.00000
91 -5.3390 2.00000
92 -5.2514 2.00000
93 -5.2249 2.00000
94 -5.1867 2.00000
95 -5.0815 2.00000
96 -4.9550 2.00000
97 -4.9295 2.00000
98 -4.8486 2.00000
99 -4.7787 2.00000
100 -4.7662 2.00000
101 -4.7645 2.00000
102 -4.7522 2.00000
103 -4.6005 2.00000
104 -4.5793 2.00000
105 -4.5257 2.00000
106 -4.4813 2.00000
107 -4.4612 2.00000
108 -4.4332 2.00000
109 -4.4305 2.00000
110 -4.3980 2.00000
111 -4.3549 2.00000
112 -4.3361 2.00000
113 -4.2852 2.00000
114 -4.2172 2.00000
115 -4.1928 2.00000
116 -4.1727 2.00000
117 -4.1281 2.00000
118 -4.1038 2.00000
119 -4.0330 2.00000
120 -3.9860 2.00000
121 -3.9583 2.00000
122 -3.9305 2.00000
123 -3.8635 2.00000
124 -3.8605 2.00000
125 -3.7868 2.00000
126 -3.5600 2.00000
127 -3.5074 2.00000
128 -3.4875 2.00000
129 -3.4811 2.00000
130 -3.3934 2.00000
131 -3.3300 2.00000
132 -3.2998 2.00000
133 -3.2473 2.00000
134 -3.2319 2.00000
135 -3.2183 2.00000
136 -2.9606 2.00000
137 -2.9220 2.00000
138 -2.4815 2.00000
139 -2.4365 2.00000
140 -2.4092 2.00000
141 -2.3282 2.00000
142 -2.2281 2.00000
143 -2.2192 2.00000
144 -2.1365 2.00000
145 -2.1008 2.00000
146 -2.0948 2.00000
147 -2.0757 2.00000
148 -2.0582 2.00000
149 -2.0169 2.00000
150 -2.0065 2.00000
151 -1.9821 2.00000
152 -1.9323 2.00000
153 -1.8698 2.00000
154 -1.8505 2.00000
155 -1.7267 2.00000
156 -1.7109 2.00000
157 -1.5667 2.00000
158 -1.5532 2.00000
159 -1.4226 2.00000
160 -1.2116 2.00005
161 -1.0059 2.00836
162 -0.7511 2.02702
163 -0.4972 0.43654
164 -0.4339 0.09964
165 0.5407 -0.00000
166 0.8646 -0.00000
167 0.8698 -0.00000
168 0.9311 -0.00000
169 0.9343 -0.00000
170 0.9397 -0.00000
171 1.1157 -0.00000
172 1.1419 -0.00000
173 1.1695 -0.00000
174 1.2286 -0.00000
175 1.2754 -0.00000
176 1.4387 -0.00000
177 1.4537 -0.00000
178 1.6047 -0.00000
179 1.7638 -0.00000
180 1.7996 -0.00000
181 1.9281 -0.00000
182 1.9317 -0.00000
183 2.2985 -0.00000
184 2.3036 -0.00000
185 2.3774 -0.00000
186 2.4534 -0.00000
187 2.4583 -0.00000
188 2.4991 -0.00000
189 2.6260 -0.00000
190 2.6730 -0.00000
191 2.6845 -0.00000
192 2.7153 -0.00000
193 2.7468 -0.00000
194 2.7579 -0.00000
195 2.7749 -0.00000
196 3.0410 -0.00000
197 3.0496 -0.00000
198 3.1149 -0.00000
199 3.2137 -0.00000
200 3.3888 -0.00000
201 3.3951 -0.00000
202 3.4012 -0.00000
203 3.4314 -0.00000
204 3.4397 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2777 2.00000
2 -25.2485 2.00000
3 -24.6804 2.00000
4 -24.6501 2.00000
5 -23.8964 2.00000
6 -21.3231 2.00000
7 -21.3213 2.00000
8 -21.2901 2.00000
9 -21.2883 2.00000
10 -21.2168 2.00000
11 -21.1906 2.00000
12 -20.8615 2.00000
13 -20.7446 2.00000
14 -20.7065 2.00000
15 -20.6287 2.00000
16 -20.6265 2.00000
17 -20.6235 2.00000
18 -20.6036 2.00000
19 -20.5886 2.00000
20 -20.5864 2.00000
21 -20.4120 2.00000
22 -20.3713 2.00000
23 -16.4482 2.00000
24 -11.6018 2.00000
25 -11.5905 2.00000
26 -11.0072 2.00000
27 -10.9588 2.00000
28 -10.7982 2.00000
29 -10.7052 2.00000
30 -10.6016 2.00000
31 -10.5851 2.00000
32 -10.5600 2.00000
33 -10.4198 2.00000
34 -10.3590 2.00000
35 -10.2840 2.00000
36 -10.1478 2.00000
37 -10.0806 2.00000
38 -10.0491 2.00000
39 -10.0133 2.00000
40 -9.6181 2.00000
41 -9.5886 2.00000
42 -9.4514 2.00000
43 -9.3925 2.00000
44 -9.3251 2.00000
45 -9.2620 2.00000
46 -9.1596 2.00000
47 -9.1563 2.00000
48 -9.1389 2.00000
49 -9.0894 2.00000
50 -8.5965 2.00000
51 -8.4781 2.00000
52 -8.4255 2.00000
53 -8.2251 2.00000
54 -8.2225 2.00000
55 -8.1393 2.00000
56 -8.0693 2.00000
57 -8.0066 2.00000
58 -7.8392 2.00000
59 -7.6291 2.00000
60 -7.3546 2.00000
61 -7.3325 2.00000
62 -7.2902 2.00000
63 -7.2827 2.00000
64 -7.1956 2.00000
65 -7.1641 2.00000
66 -7.1489 2.00000
67 -7.0285 2.00000
68 -6.9084 2.00000
69 -6.8868 2.00000
70 -6.6424 2.00000
71 -6.5372 2.00000
72 -6.4406 2.00000
73 -6.4170 2.00000
74 -6.3346 2.00000
75 -6.3117 2.00000
76 -6.1723 2.00000
77 -5.9800 2.00000
78 -5.8606 2.00000
79 -5.8353 2.00000
80 -5.8090 2.00000
81 -5.7731 2.00000
82 -5.7521 2.00000
83 -5.6749 2.00000
84 -5.6582 2.00000
85 -5.6257 2.00000
86 -5.5331 2.00000
87 -5.4570 2.00000
88 -5.4311 2.00000
89 -5.2784 2.00000
90 -5.2329 2.00000
91 -5.2202 2.00000
92 -5.1988 2.00000
93 -5.1400 2.00000
94 -5.1313 2.00000
95 -5.1204 2.00000
96 -4.9903 2.00000
97 -4.9708 2.00000
98 -4.9578 2.00000
99 -4.9116 2.00000
100 -4.8656 2.00000
101 -4.7998 2.00000
102 -4.7742 2.00000
103 -4.7519 2.00000
104 -4.7111 2.00000
105 -4.6820 2.00000
106 -4.6572 2.00000
107 -4.5898 2.00000
108 -4.5394 2.00000
109 -4.4582 2.00000
110 -4.3955 2.00000
111 -4.3747 2.00000
112 -4.3446 2.00000
113 -4.3288 2.00000
114 -4.2671 2.00000
115 -4.2319 2.00000
116 -4.1428 2.00000
117 -4.1114 2.00000
118 -4.1077 2.00000
119 -4.0838 2.00000
120 -4.0331 2.00000
121 -4.0042 2.00000
122 -3.9671 2.00000
123 -3.8765 2.00000
124 -3.8365 2.00000
125 -3.7481 2.00000
126 -3.7191 2.00000
127 -3.6731 2.00000
128 -3.6697 2.00000
129 -3.6006 2.00000
130 -3.5909 2.00000
131 -3.4641 2.00000
132 -3.4232 2.00000
133 -3.2506 2.00000
134 -3.2180 2.00000
135 -3.1317 2.00000
136 -3.1087 2.00000
137 -3.0309 2.00000
138 -3.0294 2.00000
139 -2.8740 2.00000
140 -2.8555 2.00000
141 -2.8463 2.00000
142 -2.8044 2.00000
143 -2.6877 2.00000
144 -2.6451 2.00000
145 -2.4971 2.00000
146 -2.4595 2.00000
147 -2.4151 2.00000
148 -2.2182 2.00000
149 -2.1125 2.00000
150 -2.0982 2.00000
151 -2.0941 2.00000
152 -1.9970 2.00000
153 -1.9815 2.00000
154 -1.9462 2.00000
155 -1.9372 2.00000
156 -1.8074 2.00000
157 -1.7985 2.00000
158 -1.7097 2.00000
159 -1.6900 2.00000
160 -1.6287 2.00000
161 -1.6159 2.00000
162 -1.4839 2.00000
163 -1.4683 2.00000
164 -0.4958 0.42693
165 0.6048 -0.00000
166 0.6108 -0.00000
167 1.0798 -0.00000
168 1.0817 -0.00000
169 1.7794 -0.00000
170 1.7850 -0.00000
171 1.8395 -0.00000
172 1.8481 -0.00000
173 1.8659 -0.00000
174 1.8747 -0.00000
175 2.0227 -0.00000
176 2.0255 -0.00000
177 2.2217 -0.00000
178 2.2309 -0.00000
179 2.4230 -0.00000
180 2.4280 -0.00000
181 2.4877 -0.00000
182 2.4945 -0.00000
183 2.5952 -0.00000
184 2.6060 -0.00000
185 2.6175 -0.00000
186 2.6267 -0.00000
187 2.6303 -0.00000
188 2.6439 -0.00000
189 2.8333 -0.00000
190 2.8366 -0.00000
191 2.8679 -0.00000
192 2.8710 -0.00000
193 3.0444 -0.00000
194 3.0636 -0.00000
195 3.5711 -0.00000
196 3.5738 -0.00000
197 3.6412 -0.00000
198 3.6550 -0.00000
199 3.7245 -0.00000
200 3.7268 -0.00000
201 3.7394 -0.00000
202 3.7479 -0.00000
203 3.8504 -0.00000
204 3.8598 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2809 2.00000
2 -25.2453 2.00000
3 -24.6806 2.00000
4 -24.6504 2.00000
5 -23.8970 2.00000
6 -21.4638 2.00000
7 -21.4549 2.00000
8 -21.3759 2.00000
9 -20.9479 2.00000
10 -20.9477 2.00000
11 -20.9443 2.00000
12 -20.9440 2.00000
13 -20.8611 2.00000
14 -20.8064 2.00000
15 -20.7777 2.00000
16 -20.7640 2.00000
17 -20.6812 2.00000
18 -20.6313 2.00000
19 -20.5992 2.00000
20 -20.4854 2.00000
21 -20.4671 2.00000
22 -20.2349 2.00000
23 -16.4486 2.00000
24 -11.8776 2.00000
25 -11.8460 2.00000
26 -11.2444 2.00000
27 -11.2128 2.00000
28 -10.6528 2.00000
29 -10.5847 2.00000
30 -10.3201 2.00000
31 -10.2110 2.00000
32 -10.1041 2.00000
33 -10.0991 2.00000
34 -10.0399 2.00000
35 -9.9926 2.00000
36 -9.9371 2.00000
37 -9.9188 2.00000
38 -9.8954 2.00000
39 -9.8601 2.00000
40 -9.8321 2.00000
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51 -8.5879 2.00000
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56 -8.0341 2.00000
57 -8.0309 2.00000
58 -7.9868 2.00000
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60 -7.5104 2.00000
61 -7.4980 2.00000
62 -7.3912 2.00000
63 -7.2594 2.00000
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65 -7.0676 2.00000
66 -6.9808 2.00000
67 -6.8940 2.00000
68 -6.8005 2.00000
69 -6.7365 2.00000
70 -6.6633 2.00000
71 -6.6152 2.00000
72 -6.6090 2.00000
73 -6.5969 2.00000
74 -6.5822 2.00000
75 -6.5547 2.00000
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78 -6.3398 2.00000
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80 -6.1540 2.00000
81 -6.0363 2.00000
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83 -5.8780 2.00000
84 -5.8588 2.00000
85 -5.8215 2.00000
86 -5.5820 2.00000
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88 -5.5229 2.00000
89 -5.4634 2.00000
90 -5.2976 2.00000
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soft charge-density along one line, spin component 1
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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
Ewald 27723.52334-33107.58240 27097.60514 46.60185 -42.49473 -156.43535
Hartree 32133.17375-26837.29608 31130.45736 41.59209 -44.91732 -98.37709
E(xc) -1327.78886 -1329.48830 -1327.30262 0.02673 0.05419 -0.19315
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augment -27.47750 -17.23775 -24.97757 0.45325 0.11119 5.44981
Kinetic 4551.06622 4556.08378 4513.04703 10.60822 -1.75091 18.36535
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7716988 -17.7618752 -20.0129635 -0.3250712 -0.4004066 -1.2600114
in kB -2.8731187 -13.5302362 -15.2450189 -0.2476254 -0.3050126 -0.9598227
external PRESSURE = -10.5494579 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.345E+02 -.338E+03 0.544E+02 -.660E+02 0.342E+03 -.377E+02 0.314E+02 -.324E+01 -.167E+02 0.373E-05 -.573E-04 -.325E-04
-.463E+02 -.440E+03 -.197E+02 0.686E+02 0.461E+03 0.259E+02 -.222E+02 -.210E+02 -.623E+01 0.225E-04 -.131E-03 0.683E-04
0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.614E+01 0.173E-04 0.128E-03 -.106E-04
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.210E+02 -.653E+01 0.803E-05 -.248E-03 -.210E-03
-.475E+02 -.450E+03 0.745E+01 0.702E+02 0.471E+03 -.139E+02 -.227E+02 -.209E+02 0.647E+01 -.164E-04 -.148E-03 -.656E-04
0.728E+01 -.204E+03 -.138E+02 -.106E+02 0.198E+03 -.346E+01 0.340E+01 0.613E+01 0.173E+02 0.487E-05 -.188E-03 -.969E-05
0.260E+02 0.619E+03 0.505E+02 -.497E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.650E+01 0.359E-05 -.318E-03 0.595E-04
0.259E+02 0.615E+03 -.505E+02 -.495E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.607E+01 0.261E-04 0.273E-04 0.149E-03
0.403E+02 -.853E+02 0.316E+02 -.455E+02 0.862E+02 -.361E+02 0.514E+01 -.854E+00 0.453E+01 -.264E-05 -.245E-04 0.563E-05
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.807E+00 -.466E+01 -.193E-04 0.247E-04 -.615E-05
-.416E+02 0.109E+03 0.311E+02 0.470E+02 -.109E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 -.697E-05 -.429E-04 -.144E-04
0.421E+02 -.851E+02 -.290E+02 -.472E+02 0.862E+02 0.335E+02 0.513E+01 -.103E+01 -.451E+01 -.728E-05 -.226E-04 -.670E-06
0.441E+02 -.118E+03 -.163E+02 -.501E+02 0.123E+03 0.159E+02 0.599E+01 -.556E+01 0.391E+00 0.467E-05 -.188E-04 -.213E-05
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.359E+02 -.529E+01 0.828E+00 -.471E+01 -.152E-04 -.467E-04 -.201E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.353E+02 -.528E+01 0.820E+00 0.466E+01 -.148E-04 0.203E-04 0.346E-04
-.432E+02 -.115E+03 0.170E+02 0.493E+02 0.121E+03 -.167E+02 -.605E+01 -.546E+01 -.280E+00 0.177E-05 -.174E-04 0.236E-05
0.381E+02 -.819E+02 0.301E+02 -.433E+02 0.828E+02 -.346E+02 0.517E+01 -.940E+00 0.441E+01 -.138E-05 -.199E-04 0.140E-05
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.810E+00 -.467E+01 -.193E-04 0.215E-04 -.866E-05
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.471E+01 -.182E-04 -.444E-04 -.867E-05
0.349E+02 -.844E+02 -.330E+02 -.400E+02 0.854E+02 0.375E+02 0.508E+01 -.924E+00 -.445E+01 -.548E-05 -.213E-04 0.363E-05
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.843E+00 -.470E+01 -.114E-04 -.492E-04 -.186E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.353E+02 -.527E+01 0.809E+00 0.466E+01 -.242E-04 0.179E-04 0.381E-04
0.107E+02 -.140E+03 -.821E+01 -.112E+02 0.147E+03 0.869E+01 0.606E+00 -.663E+01 -.485E+00 -.648E-05 0.596E-04 0.150E-04
0.502E+01 -.488E+03 -.429E+01 -.394E+01 0.485E+03 0.353E+01 -.116E+01 0.311E+01 0.858E+00 -.998E-05 -.437E-04 0.431E-04
-.207E+03 -.745E+03 -.527E+02 0.248E+03 0.758E+03 0.458E+02 -.412E+02 -.131E+02 0.685E+01 0.213E-03 -.781E-04 -.364E-04
-.523E+02 -.771E+03 0.323E+03 0.637E+02 0.790E+03 -.367E+03 -.114E+02 -.180E+02 0.432E+02 0.570E-05 -.181E-03 -.107E-04
0.512E+02 -.778E+03 -.324E+03 -.615E+02 0.796E+03 0.367E+03 0.103E+02 -.182E+02 -.432E+02 -.834E-05 -.551E-04 -.260E-04
0.201E+03 -.744E+03 0.560E+02 -.242E+03 0.757E+03 -.501E+02 0.408E+02 -.125E+02 -.594E+01 -.215E-03 -.104E-03 0.107E-03
0.191E+03 -.700E+03 -.188E+03 -.202E+03 0.705E+03 0.198E+03 0.113E+02 -.579E+01 -.106E+02 0.249E-03 0.309E-03 -.540E-04
-.202E+03 -.680E+03 0.205E+03 0.213E+03 0.682E+03 -.215E+03 -.115E+02 -.279E+01 0.106E+02 -.362E-03 0.208E-03 0.494E-03
-----------------------------------------------------------------------------------------------
-.732E+02 0.211E+00 -.501E+00 -.568E-13 0.250E-11 -.114E-12 0.731E+02 -.267E+00 0.486E+00 -.180E-03 -.171E-03 0.560E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49698 7.76652 0.68694 -0.001326 0.000023 0.007000
6.49879 9.75098 4.82026 -0.002168 0.004248 -0.011684
0.74857 7.76729 2.09416 -0.000991 -0.001798 -0.006189
0.75078 9.69781 3.44683 -0.000010 -0.002678 0.008109
6.54136 13.69529 4.71339 -0.015076 -0.068469 -0.044985
0.79164 13.60287 3.34458 0.013685 0.015151 0.044278
6.50713 11.59757 0.70501 0.009556 0.011652 -0.007781
6.46931 5.79583 4.79002 0.001725 0.002104 -0.009623
0.75939 11.60250 2.09262 0.003872 0.010380 -0.001184
0.72233 5.77941 3.40530 -0.000203 0.003728 0.008453
2.64681 16.65245 5.64500 0.060000 -0.026233 0.163327
6.49603 7.78313 6.11446 0.000378 -0.003547 0.005959
6.50636 9.70083 10.17636 0.001918 -0.006618 -0.009390
0.74934 7.78487 7.51204 0.000915 -0.004363 -0.011491
0.75802 9.75726 8.79910 -0.000465 0.003652 0.024834
6.50544 13.59241 10.28579 0.048514 0.015040 -0.068054
0.75028 13.69813 8.91349 0.035289 -0.223550 0.093055
6.51143 11.74756 6.09987 0.002141 0.012125 0.011228
6.46887 5.77676 10.21699 0.002984 0.003933 -0.008518
0.75572 11.74925 7.51226 0.002588 0.062890 0.021284
0.72160 5.79650 8.83200 0.001347 -0.001948 0.011902
2.66378 7.76541 0.68717 -0.000699 -0.002084 0.005847
2.66970 9.74524 4.81643 0.001204 0.019210 -0.009185
4.58016 7.76389 2.09185 0.003602 -0.002108 -0.006507
4.58621 9.69399 3.44308 -0.002028 -0.006205 0.010689
2.72426 13.66103 4.69960 0.012758 -0.124889 -0.073558
4.63859 13.59672 3.32863 -0.021080 0.016741 0.042474
2.67265 11.59564 0.71023 -0.004943 0.001079 -0.000261
2.63897 5.79337 4.78953 0.002183 0.004114 -0.008899
4.59415 11.59689 2.08686 0.002897 0.002538 -0.013745
4.55427 5.77618 3.40282 0.001392 0.004317 0.007742
2.66536 7.77993 6.11471 0.003597 0.000509 0.005989
2.67021 9.70049 10.17909 -0.001351 -0.004402 -0.011812
4.58107 7.78495 7.51344 -0.000274 -0.000434 -0.006486
4.58823 9.75545 8.80569 0.000742 0.007503 0.014101
2.66277 13.58791 10.29551 -0.034922 -0.001688 -0.037456
4.57273 13.65785 8.93170 -0.009224 -0.151198 0.070975
2.67588 11.73298 6.10964 -0.007193 0.050970 -0.003380
2.63610 5.77563 10.21784 0.003248 0.003803 -0.006967
4.59507 11.74193 7.50748 -0.001221 0.013331 0.005868
4.55258 5.79611 8.83354 0.000085 0.001023 0.009207
4.63436 16.66939 8.03224 -0.151396 0.043238 -0.112426
2.79580 15.03512 5.61256 -0.089096 -0.108219 0.021431
0.85379 14.93004 2.30742 0.014105 0.005833 0.009218
2.55465 4.49875 5.86926 -0.002384 -0.001370 0.001197
0.63741 4.47147 2.34125 -0.001240 -0.001136 -0.000440
2.76461 14.90574 0.49878 0.023920 0.016379 0.004757
0.86234 15.09940 8.04516 -0.008982 0.105213 -0.074436
2.55293 4.46839 0.44541 -0.001947 -0.001097 -0.000757
0.63900 4.50472 7.74865 -0.002498 -0.003037 -0.002874
6.45701 15.08894 5.60467 -0.020477 0.007863 0.030055
4.70145 14.91119 2.28014 0.022478 0.001220 0.005898
6.38599 4.50268 5.87157 -0.002598 -0.001960 0.000089
4.47045 4.46740 2.33972 -0.002173 0.000028 0.001031
6.60626 14.91929 0.48096 0.002076 0.021541 0.002905
4.52910 15.04873 8.04818 0.039427 -0.037097 -0.007750
6.38640 4.47009 0.44527 -0.002036 -0.000989 -0.001589
4.46993 4.50529 7.74913 -0.001809 -0.002096 -0.000958
0.09034 15.02040 1.65368 -0.016969 -0.000337 -0.007010
7.14655 4.42009 6.52392 0.005663 -0.003139 0.001418
1.39609 4.38383 1.68930 0.004898 -0.002526 -0.004638
2.00216 15.02159 1.14884 -0.012890 0.004900 0.014273
0.12750 15.74311 8.01533 -0.048629 0.027310 0.013407
7.14410 4.38536 1.09909 0.004803 -0.001478 0.000702
1.39991 4.42040 7.09726 0.005881 -0.003456 -0.003690
7.20234 15.72228 5.62018 0.018485 0.039780 -0.014674
3.92747 15.01377 1.63903 -0.017367 0.002737 0.002584
3.31450 4.41591 6.52214 0.006872 -0.001188 0.001878
5.22833 4.38112 1.68646 0.004379 -0.000260 -0.000938
5.84034 15.02103 1.13325 -0.023958 0.021123 0.027534
3.31174 4.38159 1.09750 0.004064 -0.000986 0.001954
5.23102 4.42242 7.09754 0.005925 -0.003816 -0.003100
3.51053 18.35964 6.93674 0.025104 -0.033262 0.000945
3.60844 17.32275 6.85916 -0.079030 0.152690 0.090490
6.19270 17.02473 7.81629 0.051665 -0.001182 0.026058
3.00442 17.21750 4.19965 -0.043667 0.100148 -0.111212
4.30423 17.24975 9.48293 0.029714 -0.000296 -0.008602
1.07246 16.98710 5.83131 0.114852 -0.023933 -0.088268
3.22648 20.09349 7.23991 0.163598 -0.013383 -0.161052
4.43808 20.14521 6.12352 -0.132210 0.058390 0.131428
-----------------------------------------------------------------------------------
total drift: -0.028915 -0.056349 -0.014587
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4093336163 eV
energy without entropy= -444.3902582913 energy(sigma->0) = -444.40297517
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.926 0.164 1.794
6 0.709 0.927 0.151 1.786
7 0.725 0.939 0.059 1.724
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.956 0.486 2.070
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.709
15 0.723 0.924 0.061 1.708
16 0.709 0.928 0.151 1.789
17 0.705 0.925 0.164 1.794
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.917 0.166 1.786
27 0.709 0.928 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.929 0.152 1.791
37 0.704 0.920 0.167 1.791
38 0.724 0.919 0.056 1.699
39 0.706 0.918 0.149 1.772
40 0.724 0.919 0.056 1.699
41 0.706 0.916 0.148 1.770
42 0.628 0.956 0.487 2.070
43 1.236 2.977 0.005 4.219
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.944 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.979 0.005 4.220
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 0.144
63 0.147 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.753 0.005 5.229
79 1.503 3.555 0.003 5.061
80 1.505 3.544 0.003 5.052
--------------------------------------------------
tot 61.82 110.40 5.01 177.24
total amount of memory used by VASP MPI-rank0 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. 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): 819.443
User time (sec): 817.496
System time (sec): 1.948
Elapsed time (sec): 819.535
Maximum memory used (kb): 1593236.
Average memory used (kb): N/A
Minor page faults: 174190
Major page faults: 0
Voluntary context switches: 9162