iterations/neb0_image03_iter16_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 11:36:52
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.341 0.658 0.525- 76 1.58 78 1.63 43 1.66 74 1.69
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.098 0.541 0.824- 48 1.65 16 2.35 36 2.37 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.354 0.539 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.601 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68
43 0.355 0.593 0.521- 26 1.65 11 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.120 0.598 0.753- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.852 0.594 0.524- 66 0.98 5 1.65
52 0.615 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.742- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.037 0.625 0.728- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.523- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.728 0.641- 74 1.07
74 0.461 0.686 0.639- 73 1.07 42 1.68 11 1.69
75 0.803 0.674 0.721- 42 1.61
76 0.363 0.680 0.389- 11 1.58
77 0.556 0.681 0.877- 42 1.59
78 0.134 0.668 0.553- 11 1.63
79 0.432 0.790 0.661-
80 0.570 0.762 0.531-
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)
0.848320670 0.307066450 0.062943710
0.848746130 0.385122030 0.444649370
0.098208400 0.306986860 0.193089920
0.098505390 0.383133560 0.317860890
0.856047630 0.541404290 0.436270510
0.103282860 0.537289380 0.307050350
0.848372860 0.458306440 0.065569500
0.844732850 0.229229670 0.442168290
0.099108270 0.458273470 0.192844010
0.094653410 0.228537860 0.313956940
0.340672270 0.658465080 0.524935640
0.848501790 0.307636860 0.564365180
0.849118690 0.383602020 0.939032850
0.098431010 0.308081420 0.693853020
0.099430320 0.386175780 0.812261790
0.849360220 0.536837120 0.950203780
0.098407020 0.540510630 0.823745770
0.850143410 0.464007760 0.561893950
0.844737760 0.228466130 0.942778890
0.099315490 0.464457240 0.692169900
0.094784250 0.229383360 0.814866760
0.348187340 0.307050840 0.063019560
0.348993980 0.384718410 0.444128100
0.598301030 0.307077810 0.192961790
0.599150090 0.383252230 0.317698580
0.353551560 0.539461350 0.433908550
0.605852540 0.538514070 0.308716100
0.350520650 0.458207320 0.066567910
0.344721630 0.229025940 0.442072520
0.600337360 0.459030280 0.195067730
0.594734870 0.228607600 0.313871430
0.348211140 0.307382960 0.564325910
0.349427720 0.383624520 0.939372970
0.598359160 0.307811970 0.693517270
0.599262090 0.385719390 0.812237600
0.349766410 0.536651500 0.951347160
0.598058560 0.540064940 0.822448580
0.349908610 0.463179830 0.562670200
0.344683240 0.228456670 0.942870680
0.600151130 0.464072850 0.692220910
0.594678300 0.229226210 0.814874740
0.600692840 0.659979820 0.741356480
0.354620290 0.592982610 0.520881540
0.111985850 0.589448800 0.211570320
0.333783330 0.177796010 0.541215950
0.083575920 0.176889920 0.215981100
0.361485360 0.588781480 0.046241770
0.120350840 0.597981780 0.753430120
0.333658420 0.176912140 0.041119800
0.083857700 0.178553130 0.714608120
0.851559410 0.594481540 0.524467320
0.614687870 0.589517910 0.210062710
0.833700280 0.178083960 0.541527990
0.583863310 0.176968890 0.215855690
0.862223670 0.589341560 0.044108980
0.593030470 0.595159290 0.742477780
0.833826250 0.176937520 0.041070870
0.583710030 0.178346780 0.714772760
0.012199470 0.593533830 0.151393710
0.932916880 0.174747570 0.601683460
0.182561110 0.173328280 0.155877290
0.261899500 0.593529390 0.106377370
0.036692810 0.625213500 0.728443060
0.932718660 0.173435630 0.101302820
0.183228140 0.175001460 0.654653950
0.944389410 0.621261660 0.523461410
0.513382290 0.593770420 0.150927440
0.432864770 0.174439400 0.601442500
0.682765690 0.173420570 0.155659210
0.762526790 0.593534660 0.104831980
0.432670710 0.173380890 0.101226900
0.683025230 0.174933910 0.654718640
0.453682210 0.728034780 0.641059210
0.460709850 0.685914970 0.638613320
0.802925570 0.674372570 0.721489230
0.362548670 0.679680460 0.388719210
0.555883350 0.680588300 0.876503500
0.134298750 0.668206510 0.553027220
0.432288650 0.790076690 0.661159780
0.569514230 0.761755680 0.530521510
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)
0.84832067 0.30706645 0.06294371
0.84874613 0.38512203 0.44464937
0.09820840 0.30698686 0.19308992
0.09850539 0.38313356 0.31786089
0.85604763 0.54140429 0.43627051
0.10328286 0.53728938 0.30705035
0.84837286 0.45830644 0.06556950
0.84473285 0.22922967 0.44216829
0.09910827 0.45827347 0.19284401
0.09465341 0.22853786 0.31395694
0.34067227 0.65846508 0.52493564
0.84850179 0.30763686 0.56436518
0.84911869 0.38360202 0.93903285
0.09843101 0.30808142 0.69385302
0.09943032 0.38617578 0.81226179
0.84936022 0.53683712 0.95020378
0.09840702 0.54051063 0.82374577
0.85014341 0.46400776 0.56189395
0.84473776 0.22846613 0.94277889
0.09931549 0.46445724 0.69216990
0.09478425 0.22938336 0.81486676
0.34818734 0.30705084 0.06301956
0.34899398 0.38471841 0.44412810
0.59830103 0.30707781 0.19296179
0.59915009 0.38325223 0.31769858
0.35355156 0.53946135 0.43390855
0.60585254 0.53851407 0.30871610
0.35052065 0.45820732 0.06656791
0.34472163 0.22902594 0.44207252
0.60033736 0.45903028 0.19506773
0.59473487 0.22860760 0.31387143
0.34821114 0.30738296 0.56432591
0.34942772 0.38362452 0.93937297
0.59835916 0.30781197 0.69351727
0.59926209 0.38571939 0.81223760
0.34976641 0.53665150 0.95134716
0.59805856 0.54006494 0.82244858
0.34990861 0.46317983 0.56267020
0.34468324 0.22845667 0.94287068
0.60015113 0.46407285 0.69222091
0.59467830 0.22922621 0.81487474
0.60069284 0.65997982 0.74135648
0.35462029 0.59298261 0.52088154
0.11198585 0.58944880 0.21157032
0.33378333 0.17779601 0.54121595
0.08357592 0.17688992 0.21598110
0.36148536 0.58878148 0.04624177
0.12035084 0.59798178 0.75343012
0.33365842 0.17691214 0.04111980
0.08385770 0.17855313 0.71460812
0.85155941 0.59448154 0.52446732
0.61468787 0.58951791 0.21006271
0.83370028 0.17808396 0.54152799
0.58386331 0.17696889 0.21585569
0.86222367 0.58934156 0.04410898
0.59303047 0.59515929 0.74247778
0.83382625 0.17693752 0.04107087
0.58371003 0.17834678 0.71477276
0.01219947 0.59353383 0.15139371
0.93291688 0.17474757 0.60168346
0.18256111 0.17332828 0.15587729
0.26189950 0.59352939 0.10637737
0.03669281 0.62521350 0.72844306
0.93271866 0.17343563 0.10130282
0.18322814 0.17500146 0.65465395
0.94438941 0.62126166 0.52346141
0.51338229 0.59377042 0.15092744
0.43286477 0.17443940 0.60144250
0.68276569 0.17342057 0.15565921
0.76252679 0.59353466 0.10483198
0.43267071 0.17338089 0.10122690
0.68302523 0.17493391 0.65471864
0.45368221 0.72803478 0.64105921
0.46070985 0.68591497 0.63861332
0.80292557 0.67437257 0.72148923
0.36254867 0.67968046 0.38871921
0.55588335 0.68058830 0.87650350
0.13429875 0.66820651 0.55302722
0.43228865 0.79007669 0.66115978
0.56951423 0.76175568 0.53052151
position of ions in cartesian coordinates (Angst):
6.50076613 7.77682633 0.68213735
6.50402647 9.75367756 4.81878083
0.75258079 7.77481061 2.09256567
0.75485665 9.70331717 3.44474111
6.55997859 13.71171333 4.72797695
0.79146688 13.60749830 3.32758448
6.50116606 11.60716056 0.71059372
6.47327230 5.80551647 4.79189272
0.75947658 11.60632556 2.08990068
0.72533855 5.78799555 3.40243299
2.61060567 16.67641831 5.68886401
6.50215407 7.79127264 6.11617219
6.50688143 9.71518148 10.17654314
0.75428667 7.80253166 7.51946558
0.76194449 9.78036504 8.80269221
6.50873230 13.59604427 10.29760542
0.75410283 13.68908032 8.92714708
6.51473397 11.75155333 6.08939083
6.47330993 5.78617890 10.21713995
0.76106453 11.76293695 7.50122517
0.72634119 5.80940885 8.83092294
2.66819441 7.77643098 0.68295936
2.67437577 9.74345540 4.81313169
4.58484062 7.77711403 2.09117709
4.59134705 9.70632263 3.44298211
2.70930096 13.66250604 4.70237977
4.64270860 13.63851504 3.34563664
2.68607479 11.60465023 0.72141375
2.64163632 5.80035676 4.79085484
4.60044522 11.62549268 2.11399971
4.55751278 5.78976180 3.40150629
2.66837679 7.78484232 6.11574661
2.67769956 9.71575132 10.18022911
4.58528608 7.79570751 7.51582697
4.59220532 9.76880642 8.80243005
2.68029498 13.59134322 10.30999652
4.58298255 13.67779268 8.91308910
2.68138467 11.73058501 6.09780325
2.64134214 5.78593932 10.21813471
4.59901812 11.75320181 7.50177798
4.55707928 5.80542884 8.83100942
4.60316930 16.71478092 8.03427293
2.71749074 15.01799618 5.64492868
0.85815877 14.92849820 2.29284257
2.55781504 4.50289731 5.86529797
0.64045063 4.47994949 2.34064334
2.77009846 14.91159752 0.50113408
0.92226052 15.14460616 8.16511810
2.55685784 4.48051224 0.44562596
0.64260994 4.52207228 7.74439399
6.52558491 15.05595838 5.68378871
4.71041462 14.93024849 2.27650420
6.38872862 4.51018999 5.86867962
4.47420293 4.48194950 2.33928424
6.60730621 14.92578222 0.47802048
4.54445179 15.07312321 8.04642475
6.38969394 4.48115502 0.44509570
4.47302833 4.51684622 7.74617824
0.09348576 15.03195649 1.64069300
7.14903534 4.42569191 6.52060009
1.39898404 4.38974668 1.68928272
2.00696206 15.03184404 1.15283922
0.28118067 15.83428214 7.89432684
7.14751636 4.39246545 1.09784500
1.40409556 4.43212198 7.09465507
7.23695049 15.73419705 5.67288740
3.93409983 15.03794841 1.63563991
3.31708602 4.41788713 6.51798875
5.23210176 4.39208404 1.68691933
5.84331904 15.03197751 1.13609142
3.31559892 4.39107910 1.09702223
5.23409064 4.43041119 7.09535613
3.47661214 18.43835445 6.94732533
3.53046565 17.37161971 6.92081859
6.15289894 17.07929458 7.81896637
2.77824671 17.21372327 4.21265115
4.25978970 17.23671540 9.49889632
1.02914475 16.92313171 5.99329977
3.31267115 20.00964027 7.16516044
4.36424450 19.29237670 5.74939954
--------------------------------------------------------------------------------------------------------
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 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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 2361
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 : 1696
total energy-change (2. order) : 0.2097133E+04 (-0.1159988E+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 = 22386.35869649
-Hartree energ DENC = -36569.69188793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67753129
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00865484
eigenvalues EBANDS = -529.30780692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.13254065 eV
energy without entropy = 2097.12388581 energy(sigma->0) = 2097.12965570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2234843E+04 (-0.2145499E+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 = 22386.35869649
-Hartree energ DENC = -36569.69188793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67753129
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00991983
eigenvalues EBANDS = -2764.13202706
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.71025417 eV
energy without entropy = -137.70033434 energy(sigma->0) = -137.70694756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3269347E+03 (-0.3227604E+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 = 22386.35869649
-Hartree energ DENC = -36569.69188793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67753129
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03245981
eigenvalues EBANDS = -3091.04418928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.64495636 eV
energy without entropy = -464.61249655 energy(sigma->0) = -464.63413643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1280732E+02 (-0.1275459E+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 = 22386.35869649
-Hartree energ DENC = -36569.69188793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67753129
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03159563
eigenvalues EBANDS = -3103.85237473
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.45227762 eV
energy without entropy = -477.42068200 energy(sigma->0) = -477.44174575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4990203E+00 (-0.4987749E+00)
number of electron 325.9999835 magnetization
augmentation part 12.3234592 magnetization
Broyden mixing:
rms(total) = 0.43178E+01 rms(broyden)= 0.43148E+01
rms(prec ) = 0.45183E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -36569.69188793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67753129
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03167717
eigenvalues EBANDS = -3104.35131351
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.95129795 eV
energy without entropy = -477.91962078 energy(sigma->0) = -477.94073890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2736053E+02 (-0.1472312E+02)
number of electron 325.9999867 magnetization
augmentation part 7.8952493 magnetization
Broyden mixing:
rms(total) = 0.40762E+01 rms(broyden)= 0.40741E+01
rms(prec ) = 0.44711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -36958.62326578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73573196
PAW double counting = 19948.87863704 -19280.36551714
entropy T*S EENTRO = 0.02232428
eigenvalues EBANDS = -2708.47925301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.59077195 eV
energy without entropy = -450.61309623 energy(sigma->0) = -450.59821337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3823687E+01 (-0.1353423E+02)
number of electron 325.9999860 magnetization
augmentation part 9.6070034 magnetization
Broyden mixing:
rms(total) = 0.21699E+01 rms(broyden)= 0.21670E+01
rms(prec ) = 0.23060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
1.1610 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -36994.82495511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.25214458
PAW double counting = 23569.01732922 -22898.56007148
entropy T*S EENTRO = -0.02176867
eigenvalues EBANDS = -2676.51770867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.41445943 eV
energy without entropy = -454.39269076 energy(sigma->0) = -454.40720321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6535034E+01 (-0.9670706E+00)
number of electron 325.9999863 magnetization
augmentation part 9.6664895 magnetization
Broyden mixing:
rms(total) = 0.13513E+01 rms(broyden)= 0.13511E+01
rms(prec ) = 0.14851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
0.4099 0.9504 2.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37043.64198480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09851989
PAW double counting = 29087.18473870 -28417.66018836
entropy T*S EENTRO = -0.01344643
eigenvalues EBANDS = -2625.08763533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.87942563 eV
energy without entropy = -447.86597920 energy(sigma->0) = -447.87494349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1724460E+01 (-0.1855407E+01)
number of electron 325.9999896 magnetization
augmentation part 8.8160411 magnetization
Broyden mixing:
rms(total) = 0.12112E+01 rms(broyden)= 0.12024E+01
rms(prec ) = 0.12692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8980
1.9867 0.9676 0.3924 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37070.11977957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51078374
PAW double counting = 34939.59795850 -34271.37918096
entropy T*S EENTRO = 0.02866618
eigenvalues EBANDS = -2602.03398431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15496572 eV
energy without entropy = -446.18363190 energy(sigma->0) = -446.16452111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7744671E+00 (-0.4140785E+00)
number of electron 325.9999886 magnetization
augmentation part 8.8144555 magnetization
Broyden mixing:
rms(total) = 0.11058E+01 rms(broyden)= 0.11050E+01
rms(prec ) = 0.11631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
1.9452 0.9640 0.4080 0.4434 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37071.65181690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.51744373
PAW double counting = 35045.24642203 -34376.75928918
entropy T*S EENTRO = 0.02409381
eigenvalues EBANDS = -2599.99792277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38049859 eV
energy without entropy = -445.40459239 energy(sigma->0) = -445.38852986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5618609E+00 (-0.4884912E-01)
number of electron 325.9999893 magnetization
augmentation part 8.8470307 magnetization
Broyden mixing:
rms(total) = 0.99473E+00 rms(broyden)= 0.99411E+00
rms(prec ) = 0.10542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
1.7614 0.8900 0.8900 0.9302 0.4150 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37071.12961896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38976529
PAW double counting = 34773.17790645 -34104.44965703
entropy T*S EENTRO = 0.00481733
eigenvalues EBANDS = -2600.05242146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81863769 eV
energy without entropy = -444.82345502 energy(sigma->0) = -444.82024346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.5576939E+00 (-0.6919126E+00)
number of electron 325.9999860 magnetization
augmentation part 9.6092074 magnetization
Broyden mixing:
rms(total) = 0.90857E+00 rms(broyden)= 0.89632E+00
rms(prec ) = 0.10239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
2.0902 1.0346 1.0346 0.7162 0.7162 0.4053 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37074.11458631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70843631
PAW double counting = 33834.64146587 -33165.30916243
entropy T*S EENTRO = 0.00521847
eigenvalues EBANDS = -2596.43288641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26094380 eV
energy without entropy = -444.26616227 energy(sigma->0) = -444.26268329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1520295E+00 (-0.4633878E+00)
number of electron 325.9999889 magnetization
augmentation part 8.9091768 magnetization
Broyden mixing:
rms(total) = 0.66406E+00 rms(broyden)= 0.65302E+00
rms(prec ) = 0.70915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9177
2.2555 1.4853 1.0312 0.8097 0.5420 0.5420 0.4032 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37072.26285342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96419575
PAW double counting = 34678.46613668 -34009.17951708
entropy T*S EENTRO = 0.01971706
eigenvalues EBANDS = -2599.35716402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.10891433 eV
energy without entropy = -444.12863139 energy(sigma->0) = -444.11548668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3186789E+00 (-0.2333285E+00)
number of electron 325.9999873 magnetization
augmentation part 9.2920049 magnetization
Broyden mixing:
rms(total) = 0.33763E+00 rms(broyden)= 0.33268E+00
rms(prec ) = 0.37022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
2.2889 1.5258 0.9181 0.9181 0.6218 0.6218 0.5676 0.3919 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37075.39367361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97832145
PAW double counting = 34520.52462394 -33851.02970593
entropy T*S EENTRO = -0.05284387
eigenvalues EBANDS = -2596.05752811
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79023544 eV
energy without entropy = -443.73739156 energy(sigma->0) = -443.77262081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7900530E-02 (-0.1668556E-01)
number of electron 325.9999879 magnetization
augmentation part 9.1660843 magnetization
Broyden mixing:
rms(total) = 0.10514E+00 rms(broyden)= 0.10295E+00
rms(prec ) = 0.10572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
2.2336 1.6007 1.6007 0.8321 0.8321 0.7047 0.7047 0.5188 0.3940 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37073.28045428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01613395
PAW double counting = 34605.59633419 -33936.08536487
entropy T*S EENTRO = -0.02443936
eigenvalues EBANDS = -2598.24511524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.78233491 eV
energy without entropy = -443.75789554 energy(sigma->0) = -443.77418845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.7188989E-01 (-0.3789953E-01)
number of electron 325.9999869 magnetization
augmentation part 9.3718428 magnetization
Broyden mixing:
rms(total) = 0.48293E+00 rms(broyden)= 0.48073E+00
rms(prec ) = 0.53208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9681
2.3227 1.6414 1.6414 0.9788 0.8689 0.8689 0.6099 0.6099 0.4530 0.3866
0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37075.48321950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02687176
PAW double counting = 34662.86588582 -33993.35888223
entropy T*S EENTRO = -0.05858876
eigenvalues EBANDS = -2596.08686259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85422480 eV
energy without entropy = -443.79563604 energy(sigma->0) = -443.83469521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.9819715E-01 (-0.5375422E-01)
number of electron 325.9999882 magnetization
augmentation part 9.1334745 magnetization
Broyden mixing:
rms(total) = 0.10636E+00 rms(broyden)= 0.94181E-01
rms(prec ) = 0.10151E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9586
2.4943 1.5058 1.5058 1.2597 0.9532 0.9532 0.6464 0.6464 0.5651 0.3960
0.2668 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37074.29018539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14659415
PAW double counting = 34776.37395192 -34106.89780658
entropy T*S EENTRO = -0.01288844
eigenvalues EBANDS = -2597.31626400
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.75602765 eV
energy without entropy = -443.74313922 energy(sigma->0) = -443.75173151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4583866E-01 (-0.1520001E-02)
number of electron 325.9999882 magnetization
augmentation part 9.1178436 magnetization
Broyden mixing:
rms(total) = 0.12096E+00 rms(broyden)= 0.12033E+00
rms(prec ) = 0.13281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9734
2.5238 1.8309 1.8309 1.0075 1.0075 0.9883 0.6308 0.6308 0.5625 0.5625
0.2678 0.4300 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37074.37770237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17020844
PAW double counting = 34810.30829029 -34140.82893198
entropy T*S EENTRO = -0.00851883
eigenvalues EBANDS = -2597.30578257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80186631 eV
energy without entropy = -443.79334748 energy(sigma->0) = -443.79902670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.5840776E-02 (-0.2539179E-03)
number of electron 325.9999881 magnetization
augmentation part 9.1246366 magnetization
Broyden mixing:
rms(total) = 0.99123E-01 rms(broyden)= 0.99099E-01
rms(prec ) = 0.10861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0284
2.6480 2.0178 2.0178 1.0141 1.0141 0.9762 0.9264 0.9264 0.6236 0.6236
0.5812 0.2676 0.4018 0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37075.43718612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21807951
PAW double counting = 34836.58860601 -34167.12019511
entropy T*S EENTRO = -0.01119085
eigenvalues EBANDS = -2596.27470968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79602554 eV
energy without entropy = -443.78483469 energy(sigma->0) = -443.79229526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1805363E-02 (-0.4725258E-03)
number of electron 325.9999878 magnetization
augmentation part 9.1785263 magnetization
Broyden mixing:
rms(total) = 0.43244E-01 rms(broyden)= 0.40645E-01
rms(prec ) = 0.44396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
2.5213 2.5213 1.6651 1.1082 1.1082 1.2333 0.6253 0.6253 0.7728 0.7398
0.7398 0.2676 0.4678 0.3991 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.29086918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23124249
PAW double counting = 34833.75328762 -34164.27468311
entropy T*S EENTRO = -0.03800959
eigenvalues EBANDS = -2595.41936984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.79783090 eV
energy without entropy = -443.75982132 energy(sigma->0) = -443.78516104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6286038E-02 (-0.1869139E-03)
number of electron 325.9999878 magnetization
augmentation part 9.1818058 magnetization
Broyden mixing:
rms(total) = 0.46602E-01 rms(broyden)= 0.46497E-01
rms(prec ) = 0.51391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
2.7335 2.5506 1.5524 1.2208 1.2208 1.1949 0.6290 0.6290 0.6337 0.6337
0.6533 0.6533 0.6615 0.2676 0.4013 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.37730793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22384103
PAW double counting = 34830.56501954 -34161.08829387
entropy T*S EENTRO = -0.03762636
eigenvalues EBANDS = -2595.33032004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80411694 eV
energy without entropy = -443.76649058 energy(sigma->0) = -443.79157482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.7959181E-03 (-0.6816323E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1691100 magnetization
Broyden mixing:
rms(total) = 0.14702E-01 rms(broyden)= 0.14441E-01
rms(prec ) = 0.16066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
2.9278 2.6279 1.7119 1.2782 1.2782 0.9317 0.9317 0.9568 0.9568 0.9301
0.6254 0.6254 0.6399 0.2676 0.4944 0.4006 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.21768086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22506596
PAW double counting = 34835.28191447 -34165.80751039
entropy T*S EENTRO = -0.03283681
eigenvalues EBANDS = -2595.49284409
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80332102 eV
energy without entropy = -443.77048421 energy(sigma->0) = -443.79237542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3099827E-02 (-0.5722891E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1684452 magnetization
Broyden mixing:
rms(total) = 0.10592E-01 rms(broyden)= 0.10534E-01
rms(prec ) = 0.11897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1130
3.8308 2.6029 1.8970 1.4176 1.1954 1.0987 1.0987 0.8864 0.8864 0.8663
0.8663 0.6258 0.6258 0.6079 0.2676 0.5015 0.4008 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.43805819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23196745
PAW double counting = 34833.80174266 -34164.33035738
entropy T*S EENTRO = -0.03164119
eigenvalues EBANDS = -2595.28064488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80642085 eV
energy without entropy = -443.77477966 energy(sigma->0) = -443.79587379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1729316E-02 (-0.2873523E-04)
number of electron 325.9999879 magnetization
augmentation part 9.1656719 magnetization
Broyden mixing:
rms(total) = 0.38597E-02 rms(broyden)= 0.36476E-02
rms(prec ) = 0.42524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
3.6821 2.5652 2.0696 1.4992 1.2363 1.2363 1.1009 0.9079 0.9079 0.8396
0.8396 0.6258 0.6258 0.2676 0.6044 0.5331 0.5331 0.3579 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.57840555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23560233
PAW double counting = 34833.78022736 -34164.31200726
entropy T*S EENTRO = -0.02991143
eigenvalues EBANDS = -2595.14422631
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80815016 eV
energy without entropy = -443.77823873 energy(sigma->0) = -443.79817969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.4294370E-03 (-0.8004153E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1648761 magnetization
Broyden mixing:
rms(total) = 0.25278E-02 rms(broyden)= 0.24866E-02
rms(prec ) = 0.28249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
3.7550 2.5225 2.1394 1.4513 1.4513 1.0734 1.0734 0.9479 0.9479 0.8949
0.8949 0.6257 0.6257 0.6474 0.6474 0.6222 0.2676 0.5033 0.4008 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.59421978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23723299
PAW double counting = 34833.59241673 -34164.12421756
entropy T*S EENTRO = -0.02965490
eigenvalues EBANDS = -2595.13070778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80857960 eV
energy without entropy = -443.77892470 energy(sigma->0) = -443.79869464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2783201E-03 (-0.2014823E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1652156 magnetization
Broyden mixing:
rms(total) = 0.16629E-02 rms(broyden)= 0.16611E-02
rms(prec ) = 0.20503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
4.4350 2.9711 2.5508 1.7478 1.7478 1.1682 1.1682 0.9510 0.9510 1.0334
0.6258 0.6258 0.7712 0.7712 0.8151 0.8151 0.6159 0.2676 0.5060 0.4008
0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.59303824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23722694
PAW double counting = 34834.00318644 -34164.53478074
entropy T*S EENTRO = -0.02987547
eigenvalues EBANDS = -2595.13214756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80885792 eV
energy without entropy = -443.77898245 energy(sigma->0) = -443.79889943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5599487E-03 (-0.9053841E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1632222 magnetization
Broyden mixing:
rms(total) = 0.32019E-02 rms(broyden)= 0.31749E-02
rms(prec ) = 0.34951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
5.5391 2.7538 2.4544 1.7530 1.5266 1.5266 1.0895 1.0895 0.9547 0.9547
0.6258 0.6258 0.7879 0.7879 0.8617 0.8617 0.7430 0.6169 0.2676 0.4008
0.3579 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.57495360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23691929
PAW double counting = 34832.77540588 -34163.30663014
entropy T*S EENTRO = -0.02922582
eigenvalues EBANDS = -2595.15150416
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80941787 eV
energy without entropy = -443.78019205 energy(sigma->0) = -443.79967593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.7732290E-04 (-0.1188316E-05)
number of electron 325.9999879 magnetization
augmentation part 9.1640308 magnetization
Broyden mixing:
rms(total) = 0.12223E-02 rms(broyden)= 0.12128E-02
rms(prec ) = 0.13401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
6.0080 2.9462 2.5466 1.7700 1.6867 1.6867 1.2179 1.2179 0.9397 0.9397
1.1171 0.6258 0.6258 0.7986 0.7986 0.8919 0.7470 0.7470 0.6148 0.2676
0.5060 0.4008 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.58676183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23680565
PAW double counting = 34832.46110387 -34162.99215754
entropy T*S EENTRO = -0.02958066
eigenvalues EBANDS = -2595.13947536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80949519 eV
energy without entropy = -443.77991454 energy(sigma->0) = -443.79963497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.6776280E-04 (-0.9757628E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1650061 magnetization
Broyden mixing:
rms(total) = 0.12757E-02 rms(broyden)= 0.12507E-02
rms(prec ) = 0.13614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
6.5004 3.0713 2.4920 1.9417 1.9417 1.2457 1.2457 0.9355 0.9355 1.1477
0.6258 0.6258 0.9853 0.9853 0.8906 0.8906 0.7890 0.7890 0.7575 0.6131
0.2676 0.4008 0.3579 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.57392356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23538849
PAW double counting = 34831.62986581 -34162.16063706
entropy T*S EENTRO = -0.02993605
eigenvalues EBANDS = -2595.15089129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80956296 eV
energy without entropy = -443.77962691 energy(sigma->0) = -443.79958427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1941981E-04 (-0.2167231E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1643397 magnetization
Broyden mixing:
rms(total) = 0.68606E-03 rms(broyden)= 0.67148E-03
rms(prec ) = 0.73288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
6.7980 2.9784 2.3644 2.2682 2.2682 1.4576 1.4576 1.1788 1.1788 1.2906
0.9475 0.9475 1.0053 0.6258 0.6258 0.7896 0.7896 0.7784 0.7784 0.7495
0.2676 0.6146 0.5060 0.3579 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.57100551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23527068
PAW double counting = 34832.03786694 -34162.56880697
entropy T*S EENTRO = -0.02962260
eigenvalues EBANDS = -2595.15385560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80958238 eV
energy without entropy = -443.77995977 energy(sigma->0) = -443.79970817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2457457E-04 (-0.2998319E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1647336 magnetization
Broyden mixing:
rms(total) = 0.42892E-03 rms(broyden)= 0.41797E-03
rms(prec ) = 0.45441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
7.1263 3.1608 2.5819 2.2520 2.2520 1.3922 1.3922 1.1605 1.1605 0.9453
0.9453 1.0826 1.0826 0.6258 0.6258 0.9480 0.7903 0.7903 0.7795 0.7795
0.7389 0.2676 0.6141 0.3579 0.4008 0.5060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.57461408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23514896
PAW double counting = 34832.17407846 -34162.70482492
entropy T*S EENTRO = -0.02984575
eigenvalues EBANDS = -2595.15012031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80960695 eV
energy without entropy = -443.77976120 energy(sigma->0) = -443.79965837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9875621E-05 (-0.1164012E-06)
number of electron 325.9999879 magnetization
augmentation part 9.1647336 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22386.35869649
-Hartree energ DENC = -37076.57458988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23506828
PAW double counting = 34832.19373321 -34162.72443077
entropy T*S EENTRO = -0.02982585
eigenvalues EBANDS = -2595.15014252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.80961683 eV
energy without entropy = -443.77979098 energy(sigma->0) = -443.79967488
--------------------------------------------------------------------------------------------------------
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 -89.8368 2 -89.8657 3 -89.8368 4 -89.8403 5 -89.9688
6 -89.9792 7 -89.7042 8 -90.1799 9 -89.7138 10 -90.1723
11 -90.3722 12 -89.8107 13 -89.8460 14 -89.8172 15 -89.8885
16 -89.9677 17 -89.9784 18 -89.8177 19 -90.1679 20 -89.8221
21 -90.1762 22 -89.8353 23 -89.8747 24 -89.8364 25 -89.8315
26 -90.0553 27 -89.9742 28 -89.6842 29 -90.1814 30 -89.6998
31 -90.1740 32 -89.8131 33 -89.8470 34 -89.8172 35 -89.8880
36 -89.9408 37 -90.0847 38 -89.8424 39 -90.1672 40 -89.8534
41 -90.1784 42 -90.1947 43 -76.4858 44 -76.8021 45 -76.9553
46 -76.9599 47 -76.7100 48 -76.3559 49 -76.9587 50 -76.9567
51 -76.4640 52 -76.7721 53 -76.9529 54 -76.9580 55 -76.7552
56 -76.5095 57 -76.9595 58 -76.9542 59 -39.9993 60 -40.2634
61 -40.2965 62 -39.9111 63 -40.2238 64 -40.2925 65 -40.2661
66 -40.2361 67 -39.9156 68 -40.2703 69 -40.2923 70 -39.8996
71 -40.2942 72 -40.2630 73 -37.5203 74 -67.7976 75 -80.6153
76 -80.5890 77 -80.3131 78 -80.7419 79 -78.5373 80 -78.3082
E-fermi : -0.8787 XC(G=0): -5.5512 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1155 2.00000
2 -24.9389 2.00000
3 -24.5725 2.00000
4 -24.3580 2.00000
5 -21.9343 2.00000
6 -21.6997 2.00000
7 -21.6565 2.00000
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14 -20.9625 2.00000
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18 -20.5793 2.00000
19 -20.5336 2.00000
20 -20.4661 2.00000
21 -20.4165 2.00000
22 -20.4017 2.00000
23 -15.8182 2.00000
24 -12.3522 2.00000
25 -11.6677 2.00000
26 -11.3515 2.00000
27 -11.2771 2.00000
28 -10.9248 2.00000
29 -10.9005 2.00000
30 -10.7209 2.00000
31 -10.5808 2.00000
32 -10.4137 2.00000
33 -10.4045 2.00000
34 -10.2955 2.00000
35 -10.2832 2.00000
36 -10.1797 2.00000
37 -10.1674 2.00000
38 -10.0671 2.00000
39 -10.0368 2.00000
40 -10.0252 2.00000
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42 -9.6601 2.00000
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51 -8.8325 2.00000
52 -8.6835 2.00000
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55 -8.3009 2.00000
56 -8.0996 2.00000
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60 -7.7730 2.00000
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62 -7.6208 2.00000
63 -7.5531 2.00000
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66 -7.0304 2.00000
67 -6.9709 2.00000
68 -6.9664 2.00000
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71 -6.8390 2.00000
72 -6.7861 2.00000
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74 -6.6649 2.00000
75 -6.6028 2.00000
76 -6.5658 2.00000
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78 -6.3224 2.00000
79 -6.2607 2.00000
80 -6.2113 2.00000
81 -5.9233 2.00000
82 -5.8217 2.00000
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84 -5.7013 2.00000
85 -5.6717 2.00000
86 -5.6260 2.00000
87 -5.5875 2.00000
88 -5.5695 2.00000
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90 -5.4364 2.00000
91 -5.3046 2.00000
92 -5.2724 2.00000
93 -5.1677 2.00000
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95 -5.0169 2.00000
96 -4.9846 2.00000
97 -4.9820 2.00000
98 -4.9068 2.00000
99 -4.8877 2.00000
100 -4.8183 2.00000
101 -4.7438 2.00000
102 -4.7241 2.00000
103 -4.6830 2.00000
104 -4.6577 2.00000
105 -4.6202 2.00000
106 -4.6180 2.00000
107 -4.5733 2.00000
108 -4.5300 2.00000
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111 -4.4402 2.00000
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115 -4.3492 2.00000
116 -4.2165 2.00000
117 -4.1773 2.00000
118 -4.1242 2.00000
119 -4.1043 2.00000
120 -4.0984 2.00000
121 -4.0324 2.00000
122 -3.9773 2.00000
123 -3.9622 2.00000
124 -3.7377 2.00000
125 -3.7090 2.00000
126 -3.6930 2.00000
127 -3.6812 2.00000
128 -3.5748 2.00000
129 -3.5150 2.00000
130 -3.4712 2.00000
131 -3.4558 2.00000
132 -3.4289 2.00000
133 -3.4135 2.00000
134 -3.1836 2.00000
135 -3.1428 2.00000
136 -2.6621 2.00000
137 -2.6232 2.00000
138 -2.6075 2.00000
139 -2.5447 2.00000
140 -2.4779 2.00000
141 -2.4369 2.00000
142 -2.3184 2.00000
143 -2.3083 2.00000
144 -2.2987 2.00000
145 -2.2813 2.00000
146 -2.2477 2.00000
147 -2.2317 2.00000
148 -2.2231 2.00000
149 -2.2122 2.00000
150 -2.1509 2.00000
151 -2.0769 2.00000
152 -2.0391 2.00000
153 -1.9526 2.00000
154 -1.9370 2.00000
155 -1.7937 2.00000
156 -1.7313 2.00000
157 -1.6286 2.00000
158 -1.5896 2.00001
159 -1.4319 2.00065
160 -1.1752 2.05688
161 -1.0555 2.01706
162 -0.9511 1.57036
163 -0.8386 0.66815
164 -0.6344 -0.07091
165 0.3187 -0.00000
166 0.6421 -0.00000
167 0.6497 -0.00000
168 0.7122 -0.00000
169 0.7173 -0.00000
170 0.7212 -0.00000
171 0.8970 -0.00000
172 0.9243 -0.00000
173 0.9721 -0.00000
174 1.0059 -0.00000
175 1.0684 -0.00000
176 1.2161 -0.00000
177 1.2350 -0.00000
178 1.3812 -0.00000
179 1.5703 -0.00000
180 1.6132 -0.00000
181 1.7119 -0.00000
182 1.7192 -0.00000
183 2.0837 -0.00000
184 2.0907 -0.00000
185 2.1524 -0.00000
186 2.2247 -0.00000
187 2.2624 -0.00000
188 2.2921 -0.00000
189 2.4126 -0.00000
190 2.4488 -0.00000
191 2.4738 -0.00000
192 2.4968 -0.00000
193 2.5320 -0.00000
194 2.5605 -0.00000
195 2.5793 -0.00000
196 2.8173 -0.00000
197 2.8230 -0.00000
198 2.8931 -0.00000
199 3.0017 -0.00000
200 3.1680 -0.00000
201 3.1888 -0.00000
202 3.1956 -0.00000
203 3.2048 -0.00000
204 3.2163 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1144 2.00000
2 -24.9388 2.00000
3 -24.5719 2.00000
4 -24.3575 2.00000
5 -21.9340 2.00000
6 -21.5425 2.00000
7 -21.5408 2.00000
8 -21.5096 2.00000
9 -21.5078 2.00000
10 -21.4193 2.00000
11 -21.3926 2.00000
12 -20.8493 2.00000
13 -20.8474 2.00000
14 -20.8092 2.00000
15 -20.8071 2.00000
16 -20.7458 2.00000
17 -20.6110 2.00000
18 -20.5908 2.00000
19 -20.5689 2.00000
20 -20.5194 2.00000
21 -20.4378 2.00000
22 -20.4155 2.00000
23 -15.8175 2.00000
24 -11.8222 2.00000
25 -11.8197 2.00000
26 -11.1901 2.00000
27 -11.1811 2.00000
28 -10.9561 2.00000
29 -10.9312 2.00000
30 -10.8152 2.00000
31 -10.8105 2.00000
32 -10.6952 2.00000
33 -10.6169 2.00000
34 -10.5284 2.00000
35 -10.5056 2.00000
36 -10.3176 2.00000
37 -10.2869 2.00000
38 -10.2776 2.00000
39 -10.2380 2.00000
40 -9.7044 2.00000
41 -9.6909 2.00000
42 -9.6551 2.00000
43 -9.5722 2.00000
44 -9.5497 2.00000
45 -9.4302 2.00000
46 -9.3837 2.00000
47 -9.3809 2.00000
48 -9.3548 2.00000
49 -9.3001 2.00000
50 -8.6728 2.00000
51 -8.6540 2.00000
52 -8.6116 2.00000
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54 -8.4449 2.00000
55 -8.3570 2.00000
56 -8.2471 2.00000
57 -8.0405 2.00000
58 -7.8539 2.00000
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60 -7.5290 2.00000
61 -7.5209 2.00000
62 -7.4564 2.00000
63 -7.4175 2.00000
64 -7.3085 2.00000
65 -7.2582 2.00000
66 -6.9984 2.00000
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69 -6.7978 2.00000
70 -6.6584 2.00000
71 -6.6544 2.00000
72 -6.5800 2.00000
73 -6.5246 2.00000
74 -6.4543 2.00000
75 -6.3436 2.00000
76 -6.0439 2.00000
77 -6.0116 2.00000
78 -5.9461 2.00000
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80 -5.8525 2.00000
81 -5.7925 2.00000
82 -5.7852 2.00000
83 -5.6217 2.00000
84 -5.6051 2.00000
85 -5.5458 2.00000
86 -5.5088 2.00000
87 -5.4661 2.00000
88 -5.4312 2.00000
89 -5.4028 2.00000
90 -5.3621 2.00000
91 -5.3538 2.00000
92 -5.3098 2.00000
93 -5.2339 2.00000
94 -5.1829 2.00000
95 -5.1465 2.00000
96 -5.0873 2.00000
97 -4.9940 2.00000
98 -4.9700 2.00000
99 -4.9502 2.00000
100 -4.9236 2.00000
101 -4.8782 2.00000
102 -4.8552 2.00000
103 -4.8243 2.00000
104 -4.7990 2.00000
105 -4.6666 2.00000
106 -4.6449 2.00000
107 -4.6137 2.00000
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109 -4.5210 2.00000
110 -4.5109 2.00000
111 -4.4863 2.00000
112 -4.4414 2.00000
113 -4.3911 2.00000
114 -4.3169 2.00000
115 -4.2932 2.00000
116 -4.2468 2.00000
117 -4.2339 2.00000
118 -4.2273 2.00000
119 -4.1681 2.00000
120 -4.1353 2.00000
121 -4.0282 2.00000
122 -4.0217 2.00000
123 -3.9566 2.00000
124 -3.9023 2.00000
125 -3.8826 2.00000
126 -3.8215 2.00000
127 -3.7995 2.00000
128 -3.7650 2.00000
129 -3.6588 2.00000
130 -3.6198 2.00000
131 -3.4100 2.00000
132 -3.3900 2.00000
133 -3.3346 2.00000
134 -3.3185 2.00000
135 -3.2393 2.00000
136 -3.2350 2.00000
137 -3.0803 2.00000
138 -3.0686 2.00000
139 -3.0618 2.00000
140 -3.0043 2.00000
141 -2.8806 2.00000
142 -2.8445 2.00000
143 -2.6668 2.00000
144 -2.6401 2.00000
145 -2.6027 2.00000
146 -2.4714 2.00000
147 -2.3212 2.00000
148 -2.3187 2.00000
149 -2.2467 2.00000
150 -2.2040 2.00000
151 -2.1975 2.00000
152 -2.1461 2.00000
153 -2.1265 2.00000
154 -2.0272 2.00000
155 -2.0243 2.00000
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158 -1.8288 2.00000
159 -1.8145 2.00000
160 -1.6939 2.00000
161 -1.6731 2.00000
162 -1.5868 2.00001
163 -1.0669 2.03562
164 -0.8374 0.65841
165 0.3884 -0.00000
166 0.3977 -0.00000
167 0.8562 -0.00000
168 0.8589 -0.00000
169 1.5660 -0.00000
170 1.5829 -0.00000
171 1.6290 -0.00000
172 1.6330 -0.00000
173 1.6465 -0.00000
174 1.6678 -0.00000
175 1.8037 -0.00000
176 1.8056 -0.00000
177 1.9958 -0.00000
178 2.0097 -0.00000
179 2.2158 -0.00000
180 2.2216 -0.00000
181 2.2652 -0.00000
182 2.2711 -0.00000
183 2.3759 -0.00000
184 2.3826 -0.00000
185 2.4010 -0.00000
186 2.4080 -0.00000
187 2.4180 -0.00000
188 2.4300 -0.00000
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190 2.6213 -0.00000
191 2.6496 -0.00000
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195 3.3442 -0.00000
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198 3.4381 -0.00000
199 3.5058 -0.00000
200 3.5167 -0.00000
201 3.5324 -0.00000
202 3.5436 -0.00000
203 3.6340 -0.00000
204 3.6557 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1150 2.00000
2 -24.9383 2.00000
3 -24.5721 2.00000
4 -24.3577 2.00000
5 -21.9340 2.00000
6 -21.6827 2.00000
7 -21.6744 2.00000
8 -21.5795 2.00000
9 -21.1683 2.00000
10 -21.1677 2.00000
11 -21.1656 2.00000
12 -21.1624 2.00000
13 -21.0175 2.00000
14 -20.9624 2.00000
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17 -20.6881 2.00000
18 -20.5814 2.00000
19 -20.5322 2.00000
20 -20.4433 2.00000
21 -20.4207 2.00000
22 -20.4157 2.00000
23 -15.8182 2.00000
24 -12.1035 2.00000
25 -12.0712 2.00000
26 -11.4563 2.00000
27 -11.4137 2.00000
28 -10.8068 2.00000
29 -10.7539 2.00000
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33 -10.3228 2.00000
34 -10.2427 2.00000
35 -10.1624 2.00000
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51 -8.7820 2.00000
52 -8.7573 2.00000
53 -8.7327 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 28300.38473-33725.44492 27811.35332 89.03773 -70.33790 -81.34815
Hartree 32733.94935-27435.37273 31777.81548 72.60470 -73.44578 -56.30746
E(xc) -1327.72892 -1329.13940 -1327.24704 0.17306 -0.12402 -0.11139
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n-local 893.03419 908.75513 910.58681 -3.56838 3.53508 1.35861
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Kinetic 4563.49280 4547.79634 4505.60949 18.37464 -11.39094 7.67426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8408882 -18.9281689 -19.0408427 0.7420869 -2.0160010 -1.6932339
in kB -3.6875814 -14.4186688 -14.5044989 0.5652901 -1.5357033 -1.2898331
external PRESSURE = -10.8702497 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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0.259E+02 0.621E+03 0.503E+02 -.495E+02 -.642E+03 -.566E+02 0.236E+02 0.210E+02 0.627E+01 -.361E-05 0.275E-02 -.713E-04
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.210E+02 -.649E+01 -.792E-04 0.174E-02 -.584E-03
-.293E+01 -.432E+03 0.995E+01 0.253E+02 0.453E+03 -.166E+02 -.224E+02 -.212E+02 0.667E+01 0.142E-03 -.485E-02 -.117E-02
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0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.239E+02 0.210E+02 0.640E+01 -.407E-04 0.137E-02 -.585E-04
0.259E+02 0.617E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.206E+02 -.595E+01 -.120E-04 0.239E-02 0.685E-03
0.419E+02 -.320E+03 0.516E+02 -.706E+02 0.321E+03 -.320E+02 0.288E+02 -.151E+01 -.197E+02 0.302E-03 -.487E-02 -.835E-04
-.463E+02 -.442E+03 -.240E+02 0.684E+02 0.463E+03 0.296E+02 -.222E+02 -.208E+02 -.555E+01 -.165E-03 -.491E-02 -.199E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.210E+02 0.618E+01 -.360E-04 0.277E-02 -.722E-04
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.649E+01 -.517E-04 0.176E-02 -.593E-03
-.451E+02 -.450E+03 0.611E+01 0.673E+02 0.471E+03 -.127E+02 -.223E+02 -.215E+02 0.670E+01 -.139E-03 -.502E-02 -.123E-02
-.105E+01 -.202E+03 -.119E+02 -.116E+01 0.198E+03 -.536E+01 0.225E+01 0.390E+01 0.173E+02 0.376E-04 -.477E-02 0.144E-02
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.210E+02 0.643E+01 -.996E-04 0.134E-02 -.486E-04
0.260E+02 0.618E+03 -.505E+02 -.497E+02 -.639E+03 0.565E+02 0.237E+02 0.207E+02 -.598E+01 -.129E-04 0.237E-02 0.683E-03
0.404E+02 -.864E+02 0.310E+02 -.455E+02 0.873E+02 -.355E+02 0.511E+01 -.948E+00 0.449E+01 -.346E-04 -.795E-03 -.123E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.824E+00 -.467E+01 -.358E-04 0.438E-03 0.151E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.531E+01 0.871E+00 0.471E+01 -.849E-04 0.263E-03 -.147E-04
0.412E+02 -.854E+02 -.291E+02 -.463E+02 0.865E+02 0.335E+02 0.507E+01 -.107E+01 -.445E+01 0.973E-05 -.772E-03 -.127E-03
0.421E+02 -.122E+03 -.225E+01 -.473E+02 0.128E+03 0.175E+00 0.509E+01 -.590E+01 0.231E+01 -.963E-04 -.717E-03 0.991E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.859E+00 -.471E+01 -.100E-03 0.246E-03 -.123E-03
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.862E+00 0.465E+01 -.328E-04 0.416E-03 0.109E-03
-.364E+02 -.115E+03 0.206E+02 0.419E+02 0.121E+03 -.206E+02 -.563E+01 -.568E+01 -.816E-01 0.157E-03 -.745E-03 0.428E-04
0.375E+02 -.829E+02 0.291E+02 -.426E+02 0.839E+02 -.335E+02 0.513E+01 -.973E+00 0.436E+01 -.236E-04 -.757E-03 -.113E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.830E+00 -.468E+01 -.264E-04 0.431E-03 0.199E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.868E+00 0.471E+01 -.347E-04 0.261E-03 -.612E-04
0.343E+02 -.847E+02 -.332E+02 -.392E+02 0.857E+02 0.376E+02 0.498E+01 -.952E+00 -.441E+01 0.211E-04 -.786E-03 -.198E-03
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.358E+02 -.531E+01 0.865E+00 -.470E+01 -.495E-04 0.241E-03 -.868E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.528E+01 0.837E+00 0.466E+01 -.102E-04 0.413E-03 0.856E-04
0.167E+02 -.131E+03 -.195E+02 -.170E+02 0.137E+03 0.197E+02 0.257E+00 -.595E+01 -.903E-01 -.535E-03 -.262E-02 0.877E-03
0.235E+02 -.466E+03 -.309E+02 -.248E+02 0.466E+03 0.322E+02 0.100E+01 -.168E+01 -.131E+01 -.100E-02 -.796E-02 0.203E-02
-.212E+03 -.750E+03 -.633E+02 0.254E+03 0.763E+03 0.566E+02 -.419E+02 -.135E+02 0.667E+01 0.731E-03 -.613E-02 0.161E-02
-.170E+02 -.756E+03 0.345E+03 0.226E+02 0.775E+03 -.391E+03 -.534E+01 -.187E+02 0.453E+02 -.133E-02 -.681E-02 -.154E-02
0.488E+02 -.780E+03 -.335E+03 -.599E+02 0.797E+03 0.378E+03 0.112E+02 -.170E+02 -.432E+02 0.839E-04 -.559E-02 0.101E-02
0.200E+03 -.737E+03 0.393E+02 -.238E+03 0.748E+03 -.304E+02 0.382E+02 -.110E+02 -.911E+01 -.412E-03 -.594E-02 0.707E-03
0.113E+03 -.818E+03 -.156E+03 -.116E+03 0.828E+03 0.159E+03 0.353E+01 -.104E+02 -.458E+01 -.528E-02 0.223E-02 0.856E-02
-.175E+03 -.763E+03 0.243E+03 0.180E+03 0.764E+03 -.249E+03 -.530E+01 0.426E-01 0.624E+01 0.441E-02 -.522E-02 -.527E-02
-----------------------------------------------------------------------------------------------
-.792E+02 0.126E+02 0.139E+02 -.142E-12 0.341E-12 -.227E-12 0.791E+02 -.126E+02 -.139E+02 -.472E-02 -.645E-01 0.811E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50077 7.77683 0.68214 -0.001624 0.001387 0.010803
6.50403 9.75368 4.81878 -0.007715 0.001379 -0.013297
0.75258 7.77481 2.09257 0.000707 -0.002022 -0.012893
0.75486 9.70332 3.44474 -0.003692 -0.006181 0.012415
6.55998 13.71171 4.72798 -0.029900 -0.029789 -0.009513
0.79147 13.60750 3.32758 0.010666 -0.031788 0.067808
6.50117 11.60716 0.71059 0.010192 -0.024131 0.011605
6.47327 5.80552 4.79189 0.002011 0.002524 -0.006168
0.75948 11.60633 2.08990 0.007831 -0.000381 -0.007465
0.72534 5.78800 3.40243 0.001558 -0.001229 0.008036
2.61061 16.67642 5.68886 -0.234018 -0.434510 1.054344
6.50215 7.79127 6.11617 0.006040 -0.002165 0.012779
6.50688 9.71518 10.17654 0.000992 -0.006159 -0.013430
0.75429 7.80253 7.51947 0.003434 -0.014043 -0.012825
0.76194 9.78037 8.80269 -0.004005 -0.027496 0.025954
6.50873 13.59604 10.29761 -0.027725 -0.000944 -0.094001
0.75410 13.68908 8.92715 0.055437 0.471860 -0.231816
6.51473 11.75155 6.08939 -0.006724 0.002035 0.000975
6.47331 5.78618 10.21714 0.005616 -0.000291 -0.014124
0.76106 11.76294 7.50123 -0.012775 0.063760 0.045633
0.72634 5.80941 8.83092 0.003949 -0.006279 0.007040
2.66819 7.77643 0.68296 0.001104 -0.001687 0.008517
2.67438 9.74346 4.81313 0.000192 0.016068 -0.010765
4.58484 7.77711 2.09118 -0.000394 -0.000736 -0.009688
4.59135 9.70632 3.44298 -0.000132 -0.021613 0.020161
2.70930 13.66251 4.70238 0.052015 0.256232 0.130182
4.64271 13.63852 3.34564 -0.005279 -0.054240 0.037541
2.68607 11.60465 0.72141 -0.001233 -0.009401 0.004385
2.64164 5.80036 4.79085 0.003283 -0.000565 -0.008146
4.60045 11.62549 2.11400 0.006479 -0.037724 -0.041290
4.55751 5.78976 3.40151 0.005491 0.001472 0.008178
2.66838 7.78484 6.11575 0.004636 -0.002273 0.011552
2.67770 9.71575 10.18023 -0.001129 0.001538 -0.004617
4.58529 7.79571 7.51583 0.003935 -0.002461 -0.012377
4.59221 9.76881 8.80243 -0.001349 0.006748 0.012620
2.68029 13.59134 10.31000 -0.059748 -0.007983 -0.083361
4.58298 13.67779 8.91309 -0.043287 0.127528 -0.057515
2.68138 11.73059 6.09780 -0.011959 0.062239 -0.000877
2.64134 5.78594 10.21813 0.002521 -0.001622 -0.010725
4.59902 11.75320 7.50178 -0.001354 0.029893 0.013417
4.55708 5.80543 8.83101 0.002044 -0.004342 0.008612
4.60317 16.71478 8.03427 -0.374317 0.013854 -0.160957
2.71749 15.01800 5.64493 0.164559 0.327647 -0.134482
0.85816 14.92850 2.29284 -0.015843 0.056521 -0.042159
2.55782 4.50290 5.86530 -0.004713 -0.001327 -0.002277
0.64045 4.47995 2.34064 -0.007073 -0.003630 0.000425
2.77010 14.91160 0.50113 0.026217 0.025995 0.056226
0.92226 15.14461 8.16512 0.100524 -0.189056 0.055453
2.55686 4.48051 0.44563 -0.005595 -0.003744 -0.002093
0.64261 4.52207 7.74439 -0.005105 -0.006837 -0.000991
6.52558 15.05596 5.68379 0.039134 0.059158 0.010256
4.71041 14.93025 2.27650 -0.033840 0.052253 -0.012674
6.38873 4.51019 5.86868 -0.005993 -0.002258 -0.002648
4.47420 4.48195 2.33928 -0.007256 -0.000935 0.003102
6.60731 14.92578 0.47802 -0.045371 0.043336 0.097142
4.54445 15.07312 8.04642 0.034820 -0.190169 0.054594
6.38969 4.48116 0.44510 -0.006391 -0.001938 -0.002596
4.47303 4.51685 7.74618 -0.005364 -0.005139 0.000545
0.09349 15.03196 1.64069 0.003868 -0.004969 0.000976
7.14904 4.42569 6.52060 0.008976 -0.004839 0.003831
1.39898 4.38975 1.68928 0.008654 -0.004707 -0.006524
2.00696 15.03184 1.15284 0.009545 -0.000603 -0.017705
0.28118 15.83428 7.89433 -0.082469 -0.306647 0.242830
7.14752 4.39247 1.09784 0.008274 -0.005456 0.002407
1.40410 4.43212 7.09466 0.006630 -0.006766 -0.004853
7.23695 15.73420 5.67289 -0.049328 -0.009089 -0.069010
3.93410 15.03795 1.63564 0.015066 -0.003731 0.033077
3.31709 4.41789 6.51799 0.009930 -0.004184 0.002845
5.23210 4.39208 1.68692 0.008209 -0.003269 -0.003662
5.84332 15.03198 1.13609 0.029495 0.030070 -0.025811
3.31560 4.39108 1.09702 0.006852 -0.003640 0.003644
5.23409 4.43041 7.09536 0.008534 -0.007554 -0.005331
3.47661 18.43835 6.94733 -0.027444 -0.365910 0.089755
3.53047 17.37162 6.92082 -0.340334 -1.194022 -0.020576
6.15290 17.07929 7.81897 0.125335 0.016231 -0.007853
2.77825 17.21372 4.21265 0.220197 0.118926 -0.383611
4.25979 17.23672 9.49890 0.101840 0.036746 0.273955
1.02914 16.92313 5.99330 -0.126458 0.036630 -0.203003
3.31267 20.00964 7.16516 0.507323 -0.209152 -0.678082
4.36424 19.29238 5.74940 -0.037180 1.409598 -0.001830
-----------------------------------------------------------------------------------
total drift: -0.016847 -0.002661 0.053451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8096168257 eV
energy without entropy= -443.7797909755 energy(sigma->0) = -443.79967488
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.166 1.794
6 0.710 0.928 0.153 1.791
7 0.726 0.940 0.059 1.726
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.627 0.941 0.470 2.037
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.923 0.060 1.707
16 0.712 0.926 0.154 1.791
17 0.704 0.911 0.166 1.782
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.916 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.914 0.167 1.785
27 0.711 0.922 0.153 1.786
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.924 0.153 1.789
37 0.703 0.913 0.170 1.786
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.629 0.956 0.487 2.072
43 1.236 2.961 0.005 4.202
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.238 2.951 0.009 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.973 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.004 0.000 0.138
74 0.964 2.255 0.008 3.226
75 1.472 3.755 0.005 5.232
76 1.475 3.754 0.006 5.234
77 1.474 3.753 0.006 5.233
78 1.471 3.757 0.005 5.232
79 1.498 3.567 0.001 5.066
80 1.499 3.568 0.001 5.068
--------------------------------------------------
tot 61.81 110.37 5.01 177.18
total amount of memory used by VASP MPI-rank0 810235. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9220. 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): 825.853
User time (sec): 824.013
System time (sec): 1.840
Elapsed time (sec): 826.074
Maximum memory used (kb): 1596068.
Average memory used (kb): N/A
Minor page faults: 191123
Major page faults: 0
Voluntary context switches: 9194