./iterations/neb0_image02_iter20_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 12:33:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.341 0.658 0.524- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.64 16 2.35 36 2.37 20 2.41
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 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.39
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 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 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.37
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.659 0.742- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.361 0.594 0.519- 11 1.63 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.597 0.748- 63 1.00 17 1.64
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.65
52 0.614 0.589 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 0.592 0.595 0.742- 42 1.63 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.025 0.623 0.735- 48 1.00
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.725 0.640- 74 1.04
74 0.466 0.684 0.635- 73 1.04 11 1.68 42 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.378 0.680 0.388- 11 1.60
77 0.559 0.681 0.876- 42 1.60
78 0.136 0.670 0.546- 11 1.62
79 0.430 0.793 0.663- 80 1.68
80 0.571 0.779 0.549- 79 1.68
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)
0.848066880 0.306868190 0.063186510
0.848406690 0.385072740 0.444720160
0.097933770 0.306839210 0.193115060
0.098235050 0.383029010 0.317934040
0.854864200 0.541083720 0.435549590
0.103329460 0.537197040 0.307935470
0.848784720 0.458125820 0.065320550
0.844469860 0.229054000 0.442056410
0.099149530 0.458204530 0.192952410
0.094459390 0.228375450 0.314144200
0.341131750 0.657653700 0.523741830
0.848187570 0.307485540 0.564336610
0.849140160 0.383328720 0.939043380
0.098167650 0.307748300 0.693523650
0.099198170 0.385737970 0.812061250
0.848745910 0.536793310 0.949359570
0.098146360 0.541149170 0.823102470
0.849924490 0.463934000 0.562363270
0.844515990 0.228298010 0.942731660
0.098941320 0.464228910 0.692660010
0.094525320 0.229142210 0.814952300
0.347918930 0.306840750 0.063241430
0.348689670 0.384754570 0.444280870
0.597994450 0.306826480 0.192936990
0.598820540 0.383008840 0.317692650
0.354679060 0.539685600 0.433945910
0.605663160 0.537624390 0.307957480
0.349740360 0.458049960 0.066079000
0.344554680 0.228898990 0.441976560
0.599967770 0.458456100 0.193762390
0.594518940 0.228359040 0.313974610
0.348038010 0.307281470 0.564344000
0.348950730 0.383338310 0.939344090
0.598135720 0.307617190 0.693372760
0.599046670 0.385476310 0.812363790
0.348617700 0.536577440 0.950382350
0.597272260 0.539888840 0.823359650
0.349558240 0.463266070 0.563221380
0.344388900 0.228276270 0.942817690
0.599912440 0.463903920 0.692484690
0.594450160 0.229068340 0.815014760
0.602823350 0.658903090 0.741627870
0.360755980 0.593692810 0.519255430
0.111661540 0.589524140 0.212206930
0.333579820 0.177702920 0.541400680
0.083370400 0.176713870 0.216003930
0.361243190 0.588673610 0.046220590
0.118925150 0.596759830 0.747623190
0.333416300 0.176673130 0.041111800
0.083620040 0.178205280 0.714793820
0.847185410 0.595189160 0.520958470
0.613982670 0.589212950 0.210339920
0.833513370 0.177929490 0.541672000
0.583613490 0.176683730 0.215877420
0.862182300 0.589233460 0.044365990
0.591787280 0.594760620 0.742419450
0.833621010 0.176718010 0.041084390
0.583502820 0.178119640 0.714902100
0.011992790 0.593289840 0.151951000
0.932782600 0.174647240 0.601847550
0.182398200 0.173220340 0.155871580
0.261631000 0.593320190 0.106133250
0.024970000 0.623455820 0.734797260
0.932524640 0.173304830 0.101374500
0.182982750 0.174782750 0.654762140
0.942324660 0.621000610 0.520972280
0.512980510 0.593292060 0.151115370
0.432724400 0.174405730 0.601642080
0.682541120 0.173219410 0.155636430
0.762399130 0.593333520 0.104614990
0.432447140 0.173207700 0.101261050
0.682847620 0.174786000 0.654809610
0.456457220 0.725068890 0.639847890
0.465792090 0.684045270 0.635138280
0.805265450 0.673392410 0.721331090
0.377910110 0.679781280 0.388205010
0.558731910 0.680926780 0.876060450
0.135523680 0.669506260 0.545731090
0.429665660 0.792658470 0.662849320
0.571123230 0.778544730 0.549091650
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)
0.84806688 0.30686819 0.06318651
0.84840669 0.38507274 0.44472016
0.09793377 0.30683921 0.19311506
0.09823505 0.38302901 0.31793404
0.85486420 0.54108372 0.43554959
0.10332946 0.53719704 0.30793547
0.84878472 0.45812582 0.06532055
0.84446986 0.22905400 0.44205641
0.09914953 0.45820453 0.19295241
0.09445939 0.22837545 0.31414420
0.34113175 0.65765370 0.52374183
0.84818757 0.30748554 0.56433661
0.84914016 0.38332872 0.93904338
0.09816765 0.30774830 0.69352365
0.09919817 0.38573797 0.81206125
0.84874591 0.53679331 0.94935957
0.09814636 0.54114917 0.82310247
0.84992449 0.46393400 0.56236327
0.84451599 0.22829801 0.94273166
0.09894132 0.46422891 0.69266001
0.09452532 0.22914221 0.81495230
0.34791893 0.30684075 0.06324143
0.34868967 0.38475457 0.44428087
0.59799445 0.30682648 0.19293699
0.59882054 0.38300884 0.31769265
0.35467906 0.53968560 0.43394591
0.60566316 0.53762439 0.30795748
0.34974036 0.45804996 0.06607900
0.34455468 0.22889899 0.44197656
0.59996777 0.45845610 0.19376239
0.59451894 0.22835904 0.31397461
0.34803801 0.30728147 0.56434400
0.34895073 0.38333831 0.93934409
0.59813572 0.30761719 0.69337276
0.59904667 0.38547631 0.81236379
0.34861770 0.53657744 0.95038235
0.59727226 0.53988884 0.82335965
0.34955824 0.46326607 0.56322138
0.34438890 0.22827627 0.94281769
0.59991244 0.46390392 0.69248469
0.59445016 0.22906834 0.81501476
0.60282335 0.65890309 0.74162787
0.36075598 0.59369281 0.51925543
0.11166154 0.58952414 0.21220693
0.33357982 0.17770292 0.54140068
0.08337040 0.17671387 0.21600393
0.36124319 0.58867361 0.04622059
0.11892515 0.59675983 0.74762319
0.33341630 0.17667313 0.04111180
0.08362004 0.17820528 0.71479382
0.84718541 0.59518916 0.52095847
0.61398267 0.58921295 0.21033992
0.83351337 0.17792949 0.54167200
0.58361349 0.17668373 0.21587742
0.86218230 0.58923346 0.04436599
0.59178728 0.59476062 0.74241945
0.83362101 0.17671801 0.04108439
0.58350282 0.17811964 0.71490210
0.01199279 0.59328984 0.15195100
0.93278260 0.17464724 0.60184755
0.18239820 0.17322034 0.15587158
0.26163100 0.59332019 0.10613325
0.02497000 0.62345582 0.73479726
0.93252464 0.17330483 0.10137450
0.18298275 0.17478275 0.65476214
0.94232466 0.62100061 0.52097228
0.51298051 0.59329206 0.15111537
0.43272440 0.17440573 0.60164208
0.68254112 0.17321941 0.15563643
0.76239913 0.59333352 0.10461499
0.43244714 0.17320770 0.10126105
0.68284762 0.17478600 0.65480961
0.45645722 0.72506889 0.63984789
0.46579209 0.68404527 0.63513828
0.80526545 0.67339241 0.72133109
0.37791011 0.67978128 0.38820501
0.55873191 0.68092678 0.87606045
0.13552368 0.66950626 0.54573109
0.42966566 0.79265847 0.66284932
0.57112323 0.77854473 0.54909165
position of ions in cartesian coordinates (Angst):
6.49882131 7.77180515 0.68476864
6.50142531 9.75242923 4.81954800
0.75047627 7.77107120 2.09283812
0.75278501 9.70066931 3.44553385
6.55090985 13.70359451 4.72016415
0.79182398 13.60515967 3.33717675
6.50432219 11.60258614 0.70789578
6.47125698 5.80106741 4.79068025
0.75979276 11.60457957 2.09107543
0.72385175 5.78388232 3.40446237
2.61412671 16.65586914 5.67592638
6.49974617 7.78744028 6.11586257
6.50704596 9.70825983 10.17665726
0.75226852 7.79409500 7.51589611
0.76016550 9.76927698 8.80051890
6.50402478 13.59493473 10.28845649
0.75210537 13.70525211 8.92017547
6.51305636 11.74968527 6.09447697
6.47161048 5.78192106 10.21662811
0.75819723 11.75715422 7.50653662
0.72435698 5.80330144 8.83184996
2.66613755 7.77111020 0.68536382
2.67204381 9.74437119 4.81478730
4.58249127 7.77074880 2.09090832
4.58882168 9.70015848 3.44291785
2.71794110 13.66818544 4.70278465
4.64125736 13.61598283 3.33741528
2.68009535 11.60066490 0.71611530
2.64035697 5.79714160 4.78981489
4.59761302 11.61095088 2.09985340
4.55585809 5.78346672 3.40262448
2.66705007 7.78227197 6.11594266
2.67404434 9.70850271 10.17991613
4.58357384 7.79077448 7.51426088
4.59055454 9.76265012 8.80379761
2.67149230 13.58946756 10.29954063
4.57695706 13.67333274 8.92296260
2.67869975 11.73276914 6.10377653
2.63908658 5.78137047 10.21756044
4.59718902 11.74892346 7.50463663
4.55533102 5.80143059 8.83252686
4.61949561 16.68751144 8.03721405
2.76450915 15.03598284 5.62730610
0.85567355 14.93040627 2.29974167
2.55625552 4.50053969 5.86729993
0.63887571 4.47549081 2.34089075
2.76824269 14.90886558 0.50090455
0.91133532 15.11365881 8.10218689
2.55500245 4.47445903 0.44553927
0.64078873 4.51326256 7.74640647
6.49206652 15.07387970 5.64576239
4.70501060 14.92252501 2.27950840
6.38729631 4.50627785 5.87024030
4.47228854 4.47472748 2.33951973
6.60698918 14.92304445 0.48080577
4.53492511 15.06302641 8.04579261
6.38812116 4.47559566 0.44524222
4.47144046 4.51109363 7.74757993
0.09190195 15.02577715 1.64673249
7.14800634 4.42315093 6.52237838
1.39773565 4.38701297 1.68922084
2.00490452 15.02654580 1.15019362
0.19134761 15.78976679 7.96318895
7.14602957 4.38915279 1.09862181
1.40221511 4.42658288 7.09582755
7.22112810 15.72758565 5.64591205
3.93102095 15.02583337 1.63767655
3.31601035 4.41703440 6.52015165
5.23038086 4.38698942 1.68667246
5.84234077 15.02688339 1.13373985
3.31388568 4.38669285 1.09739233
5.23272960 4.42666519 7.09634199
3.49787732 18.36323972 6.93419794
3.56941136 17.32426732 6.88315868
6.17082967 17.05447085 7.81725257
2.89596296 17.21627665 4.20707863
4.28161850 17.24528782 9.49409487
1.03853151 16.95604944 5.91422971
3.29257092 20.07502694 7.18347042
4.37657442 19.71757954 5.95064897
--------------------------------------------------------------------------------------------------------
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 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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 2352
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089684E+04 (-0.1160785E+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 = 22053.97958076
-Hartree energ DENC = -36236.50817787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75950075
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01613812
eigenvalues EBANDS = -537.65064303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.68375162 eV
energy without entropy = 2089.66761350 energy(sigma->0) = 2089.67837224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231821E+04 (-0.2144628E+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 = 22053.97958076
-Hartree energ DENC = -36236.50817787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75950075
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00623952
eigenvalues EBANDS = -2769.46184835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.13735230 eV
energy without entropy = -142.14359182 energy(sigma->0) = -142.13943214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3204830E+03 (-0.3158917E+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 = 22053.97958076
-Hartree energ DENC = -36236.50817787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75950075
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01845912
eigenvalues EBANDS = -3089.92014723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.62034982 eV
energy without entropy = -462.60189070 energy(sigma->0) = -462.61419678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1338651E+02 (-0.1331674E+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 = 22053.97958076
-Hartree energ DENC = -36236.50817787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75950075
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03153839
eigenvalues EBANDS = -3103.29357575
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.00685761 eV
energy without entropy = -475.97531922 energy(sigma->0) = -475.99634481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5374286E+00 (-0.5368830E+00)
number of electron 325.9999786 magnetization
augmentation part 12.3484522 magnetization
Broyden mixing:
rms(total) = 0.43411E+01 rms(broyden)= 0.43381E+01
rms(prec ) = 0.45449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36236.50817787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.75950075
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03133363
eigenvalues EBANDS = -3103.83120909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.54428620 eV
energy without entropy = -476.51295257 energy(sigma->0) = -476.53384166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2098694E+02 (-0.1717178E+02)
number of electron 325.9999838 magnetization
augmentation part 7.8834435 magnetization
Broyden mixing:
rms(total) = 0.40765E+01 rms(broyden)= 0.40746E+01
rms(prec ) = 0.44741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36623.67784357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02308460
PAW double counting = 19971.18254311 -19302.78074609
entropy T*S EENTRO = 0.01822664
eigenvalues EBANDS = -2716.18406432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.55734465 eV
energy without entropy = -455.57557130 energy(sigma->0) = -455.56342020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2732478E+01 (-0.4235439E+01)
number of electron 325.9999812 magnetization
augmentation part 9.6183383 magnetization
Broyden mixing:
rms(total) = 0.21927E+01 rms(broyden)= 0.21902E+01
rms(prec ) = 0.23339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7646
1.1638 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36663.29663501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.43820129
PAW double counting = 23632.04213036 -22961.59848213
entropy T*S EENTRO = -0.02172743
eigenvalues EBANDS = -2674.24980911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.82486705 eV
energy without entropy = -452.80313962 energy(sigma->0) = -452.81762457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6952051E+01 (-0.9821971E+00)
number of electron 325.9999816 magnetization
augmentation part 9.6686459 magnetization
Broyden mixing:
rms(total) = 0.13180E+01 rms(broyden)= 0.13179E+01
rms(prec ) = 0.14616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1186
0.4079 0.9443 2.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36709.88553548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.30665619
PAW double counting = 29140.45924904 -28470.98883935
entropy T*S EENTRO = -0.01137469
eigenvalues EBANDS = -2624.61442642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87281573 eV
energy without entropy = -445.86144104 energy(sigma->0) = -445.86902417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2314956E+01 (-0.3941319E+01)
number of electron 325.9999856 magnetization
augmentation part 8.2056286 magnetization
Broyden mixing:
rms(total) = 0.19810E+01 rms(broyden)= 0.19757E+01
rms(prec ) = 0.22132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
1.9194 0.9972 0.3620 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36733.95428805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87303915
PAW double counting = 34917.87368117 -34249.63314482
entropy T*S EENTRO = -0.07976075
eigenvalues EBANDS = -2608.12875365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.18777198 eV
energy without entropy = -448.10801123 energy(sigma->0) = -448.16118506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2266252E+01 (-0.1845878E+01)
number of electron 325.9999854 magnetization
augmentation part 8.8547894 magnetization
Broyden mixing:
rms(total) = 0.10226E+01 rms(broyden)= 0.10189E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7677
1.9366 0.9860 0.3786 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36740.54059422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10465782
PAW double counting = 34703.31739887 -34034.53471993
entropy T*S EENTRO = 0.00343260
eigenvalues EBANDS = -2599.13315052
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92152041 eV
energy without entropy = -445.92495302 energy(sigma->0) = -445.92266462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1352864E+00 (-0.2812586E-01)
number of electron 325.9999853 magnetization
augmentation part 8.8974628 magnetization
Broyden mixing:
rms(total) = 0.97480E+00 rms(broyden)= 0.97466E+00
rms(prec ) = 0.10195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
1.9229 0.7158 0.7158 0.9124 0.4053 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36740.03918123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.26066995
PAW double counting = 34735.47611893 -34066.66115413
entropy T*S EENTRO = 0.00438029
eigenvalues EBANDS = -2599.68852278
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78623400 eV
energy without entropy = -445.79061429 energy(sigma->0) = -445.78769410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2257825E+00 (-0.1671916E-01)
number of electron 325.9999855 magnetization
augmentation part 8.8623802 magnetization
Broyden mixing:
rms(total) = 0.83671E+00 rms(broyden)= 0.83669E+00
rms(prec ) = 0.87919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.1223 2.1223 1.1494 1.1494 0.4776 0.4776 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36744.08396293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.78711756
PAW double counting = 34491.88842729 -33823.12160998
entropy T*S EENTRO = 0.02341714
eigenvalues EBANDS = -2595.91529552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56045147 eV
energy without entropy = -445.58386861 energy(sigma->0) = -445.56825718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6522134E+00 (-0.4085520E+00)
number of electron 325.9999863 magnetization
augmentation part 8.2705443 magnetization
Broyden mixing:
rms(total) = 0.17404E+01 rms(broyden)= 0.17349E+01
rms(prec ) = 0.19545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0842
2.5046 2.5046 0.9821 0.9821 0.4949 0.4949 0.4624 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36737.39719159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.34853153
PAW double counting = 33971.79116423 -33302.84146676
entropy T*S EENTRO = -0.01138357
eigenvalues EBANDS = -2604.96377369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.21266488 eV
energy without entropy = -446.20128131 energy(sigma->0) = -446.20887036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1050912E+01 (-0.7288562E+00)
number of electron 325.9999855 magnetization
augmentation part 8.8159500 magnetization
Broyden mixing:
rms(total) = 0.58553E+00 rms(broyden)= 0.57420E+00
rms(prec ) = 0.62445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
2.2833 2.2833 0.8640 0.8640 0.9446 0.5880 0.4807 0.4807 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36738.99742803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51330552
PAW double counting = 33832.19477312 -33163.06350339
entropy T*S EENTRO = 0.05210893
eigenvalues EBANDS = -2602.72246433
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16175321 eV
energy without entropy = -445.21386215 energy(sigma->0) = -445.17912286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3443784E+00 (-0.1185315E-01)
number of electron 325.9999855 magnetization
augmentation part 8.8690852 magnetization
Broyden mixing:
rms(total) = 0.42462E+00 rms(broyden)= 0.42413E+00
rms(prec ) = 0.47893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
2.2134 2.2134 0.9043 0.9043 1.0460 0.7448 0.4490 0.4578 0.4578 0.2222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36739.10263885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69020399
PAW double counting = 34104.23776443 -33434.88476973
entropy T*S EENTRO = 0.00949979
eigenvalues EBANDS = -2601.62888943
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81737484 eV
energy without entropy = -444.82687463 energy(sigma->0) = -444.82054143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1273551E+00 (-0.1094885E-01)
number of electron 325.9999855 magnetization
augmentation part 8.9169723 magnetization
Broyden mixing:
rms(total) = 0.39016E+00 rms(broyden)= 0.39014E+00
rms(prec ) = 0.44691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9219
2.5446 1.3634 1.3634 0.6835 0.6835 0.8778 0.8778 0.5322 0.4999 0.4999
0.2156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36740.33234910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56004333
PAW double counting = 34137.51885054 -33468.12052477
entropy T*S EENTRO = 0.01603311
eigenvalues EBANDS = -2600.19352778
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.69001970 eV
energy without entropy = -444.70605282 energy(sigma->0) = -444.69536407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5280366E-01 (-0.1223013E-02)
number of electron 325.9999855 magnetization
augmentation part 8.9059494 magnetization
Broyden mixing:
rms(total) = 0.38144E+00 rms(broyden)= 0.38144E+00
rms(prec ) = 0.43872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0860
2.6546 1.5915 1.5915 1.3538 1.3538 1.0762 0.8627 0.8627 0.4897 0.4897
0.4889 0.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36746.46874312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76761806
PAW double counting = 34510.67504667 -33841.35402933
entropy T*S EENTRO = 0.01830287
eigenvalues EBANDS = -2594.13686616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.63721604 eV
energy without entropy = -444.65551890 energy(sigma->0) = -444.64331699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.1111760E+00 (-0.3125192E+00)
number of electron 325.9999825 magnetization
augmentation part 9.3962977 magnetization
Broyden mixing:
rms(total) = 0.89648E+00 rms(broyden)= 0.88846E+00
rms(prec ) = 0.96091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9788
2.5154 1.5620 1.5620 1.3157 1.0927 1.0927 0.7517 0.7517 0.4966 0.4966
0.5220 0.2168 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36773.11652428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13126557
PAW double counting = 35485.46911680 -34816.27919497
entropy T*S EENTRO = -0.06217666
eigenvalues EBANDS = -2567.52998148
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52604004 eV
energy without entropy = -444.46386339 energy(sigma->0) = -444.50531449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3368028E+00 (-0.7665778E-01)
number of electron 325.9999841 magnetization
augmentation part 9.1473625 magnetization
Broyden mixing:
rms(total) = 0.26548E+00 rms(broyden)= 0.26192E+00
rms(prec ) = 0.27230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
2.4959 1.6549 1.6549 1.3829 1.0403 1.0403 0.6832 0.6832 0.4998 0.4998
0.5052 0.2168 0.3478 0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36766.06969104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88699989
PAW double counting = 35285.65912922 -34616.35007879
entropy T*S EENTRO = -0.04054816
eigenvalues EBANDS = -2574.13650336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18923727 eV
energy without entropy = -444.14868911 energy(sigma->0) = -444.17572122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7840047E-01 (-0.1861903E-02)
number of electron 325.9999841 magnetization
augmentation part 9.1693313 magnetization
Broyden mixing:
rms(total) = 0.26400E+00 rms(broyden)= 0.26394E+00
rms(prec ) = 0.27638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9376
2.4693 1.7105 1.7105 1.3742 0.9900 0.9900 0.6191 0.6191 0.7747 0.7747
0.4966 0.4966 0.5087 0.2168 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.34233830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75582081
PAW double counting = 35226.46861244 -34557.12751481
entropy T*S EENTRO = -0.04503045
eigenvalues EBANDS = -2574.83864241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26763775 eV
energy without entropy = -444.22260729 energy(sigma->0) = -444.25262760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2311339E-01 (-0.7802975E-03)
number of electron 325.9999837 magnetization
augmentation part 9.2385630 magnetization
Broyden mixing:
rms(total) = 0.35429E+00 rms(broyden)= 0.35408E+00
rms(prec ) = 0.38063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
2.4958 1.9207 1.9207 1.0913 1.0913 1.2951 1.1983 1.1983 0.7642 0.7642
0.5028 0.5028 0.2168 0.4241 0.4241 0.4646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36764.98132036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63348017
PAW double counting = 35165.68725270 -34496.29057231
entropy T*S EENTRO = -0.06036347
eigenvalues EBANDS = -2575.14068283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29075114 eV
energy without entropy = -444.23038766 energy(sigma->0) = -444.27062998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2979259E-01 (-0.4496297E-02)
number of electron 325.9999842 magnetization
augmentation part 9.1908433 magnetization
Broyden mixing:
rms(total) = 0.10461E+00 rms(broyden)= 0.10308E+00
rms(prec ) = 0.11377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
2.5354 1.8846 1.8846 1.1024 1.1024 1.4339 1.3362 1.3362 0.8037 0.8037
0.5180 0.5180 0.5498 0.4835 0.4835 0.2168 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36762.72389715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36013007
PAW double counting = 35079.99515965 -34410.47422494
entropy T*S EENTRO = -0.03585393
eigenvalues EBANDS = -2577.24372721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26095855 eV
energy without entropy = -444.22510461 energy(sigma->0) = -444.24900723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1878444E-01 (-0.6274110E-03)
number of electron 325.9999843 magnetization
augmentation part 9.1808349 magnetization
Broyden mixing:
rms(total) = 0.70227E-01 rms(broyden)= 0.69863E-01
rms(prec ) = 0.76936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0289
2.5844 1.8908 1.8908 1.7716 1.0916 1.0916 1.2742 1.2742 0.8579 0.8579
0.6359 0.6359 0.5440 0.5440 0.4743 0.4743 0.2168 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36763.42601832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37283853
PAW double counting = 34996.36887952 -34326.83763754
entropy T*S EENTRO = -0.03077408
eigenvalues EBANDS = -2576.58848607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27974299 eV
energy without entropy = -444.24896891 energy(sigma->0) = -444.26948496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5561031E-02 (-0.2324747E-03)
number of electron 325.9999844 magnetization
augmentation part 9.1607528 magnetization
Broyden mixing:
rms(total) = 0.18157E-01 rms(broyden)= 0.16548E-01
rms(prec ) = 0.17921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.5862 1.8824 1.8824 1.5825 1.5825 1.1057 1.1057 1.2294 0.9506 0.9506
0.7551 0.7551 0.5280 0.5280 0.5973 0.4769 0.4769 0.2168 0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36762.75932225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32862616
PAW double counting = 34943.00442883 -34273.45013372
entropy T*S EENTRO = -0.02202129
eigenvalues EBANDS = -2577.24833671
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28530402 eV
energy without entropy = -444.26328273 energy(sigma->0) = -444.27796359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4063037E-02 (-0.8871769E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1687833 magnetization
Broyden mixing:
rms(total) = 0.35304E-01 rms(broyden)= 0.35281E-01
rms(prec ) = 0.38668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
2.5832 1.8877 1.8877 1.8621 1.8621 1.0989 1.0989 1.0830 1.0830 0.9033
0.7787 0.7787 0.7450 0.6241 0.5312 0.5312 0.4762 0.4762 0.2168 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36764.03776602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36833078
PAW double counting = 34975.06244609 -34305.52610481
entropy T*S EENTRO = -0.02552167
eigenvalues EBANDS = -2575.99220640
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28936705 eV
energy without entropy = -444.26384538 energy(sigma->0) = -444.28085983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3752284E-04 (-0.2767641E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1692965 magnetization
Broyden mixing:
rms(total) = 0.33907E-01 rms(broyden)= 0.33906E-01
rms(prec ) = 0.37191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.6001 1.8945 1.8945 2.1965 2.1965 1.1026 1.1026 1.3253 1.3253 0.9418
0.9418 0.8393 0.8393 0.5300 0.5300 0.5845 0.5845 0.4771 0.4771 0.2168
0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36764.08349579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36030784
PAW double counting = 34965.87069432 -34296.32902992
entropy T*S EENTRO = -0.02532101
eigenvalues EBANDS = -2575.94401499
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28940458 eV
energy without entropy = -444.26408357 energy(sigma->0) = -444.28096424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1534095E-02 (-0.6016691E-04)
number of electron 325.9999845 magnetization
augmentation part 9.1524328 magnetization
Broyden mixing:
rms(total) = 0.22742E-01 rms(broyden)= 0.22213E-01
rms(prec ) = 0.24026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1052
2.5841 2.5841 1.8963 1.8963 2.2211 1.0992 1.0992 1.1977 1.1977 1.1049
1.1049 0.7899 0.7899 0.7780 0.6662 0.6662 0.5307 0.5307 0.4765 0.4765
0.2168 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36763.59889504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32761027
PAW double counting = 34927.42732090 -34257.87006332
entropy T*S EENTRO = -0.01962675
eigenvalues EBANDS = -2576.41873970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29093867 eV
energy without entropy = -444.27131193 energy(sigma->0) = -444.28439642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9177606E-03 (-0.3307380E-04)
number of electron 325.9999845 magnetization
augmentation part 9.1523591 magnetization
Broyden mixing:
rms(total) = 0.16657E-01 rms(broyden)= 0.16637E-01
rms(prec ) = 0.18305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.8725 2.8725 1.9010 1.9010 2.2163 1.0960 1.0960 1.3739 1.3739 1.0849
1.0849 0.8181 0.8181 0.8547 0.8547 0.6311 0.6311 0.5302 0.5302 0.4767
0.4767 0.2168 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36764.23781607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34573204
PAW double counting = 34926.32393234 -34256.77085459
entropy T*S EENTRO = -0.01976727
eigenvalues EBANDS = -2575.79453785
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29185643 eV
energy without entropy = -444.27208916 energy(sigma->0) = -444.28526734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1931444E-03 (-0.4571808E-04)
number of electron 325.9999844 magnetization
augmentation part 9.1534120 magnetization
Broyden mixing:
rms(total) = 0.49266E-02 rms(broyden)= 0.48288E-02
rms(prec ) = 0.53832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
2.9582 2.8094 1.9036 1.9036 2.0337 2.0337 1.0954 1.0954 1.1129 1.1129
0.9570 0.9570 0.9561 0.8410 0.8410 0.7988 0.6397 0.6397 0.5307 0.5307
0.4766 0.4766 0.2168 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.15471625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37482241
PAW double counting = 34941.97624195 -34272.43239716
entropy T*S EENTRO = -0.02063858
eigenvalues EBANDS = -2574.89681693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29204958 eV
energy without entropy = -444.27141100 energy(sigma->0) = -444.28517005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2249867E-03 (-0.6693147E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1540351 magnetization
Broyden mixing:
rms(total) = 0.32334E-02 rms(broyden)= 0.32165E-02
rms(prec ) = 0.36150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
3.5440 2.5724 2.4093 2.4093 1.9094 1.9094 1.0961 1.0961 1.3317 1.3317
0.9566 0.9566 0.9957 0.8495 0.8495 0.8195 0.8195 0.6337 0.6337 0.5305
0.5305 0.4766 0.4766 0.2168 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.25296695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37347835
PAW double counting = 34940.49456724 -34270.94843919
entropy T*S EENTRO = -0.02077521
eigenvalues EBANDS = -2574.79959377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29227456 eV
energy without entropy = -444.27149935 energy(sigma->0) = -444.28534949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2162062E-03 (-0.5777922E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1540680 magnetization
Broyden mixing:
rms(total) = 0.20728E-02 rms(broyden)= 0.20304E-02
rms(prec ) = 0.21381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
4.2222 2.5553 2.5113 2.5113 1.9085 1.9085 1.0958 1.0958 1.3174 1.3174
1.0561 1.0561 0.9866 0.9866 0.8227 0.8227 0.7972 0.7972 0.2168 0.5305
0.5305 0.6362 0.6362 0.4766 0.4766 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.73161881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38637357
PAW double counting = 34949.68222156 -34280.14146840
entropy T*S EENTRO = -0.02109534
eigenvalues EBANDS = -2574.32835833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29249077 eV
energy without entropy = -444.27139543 energy(sigma->0) = -444.28545899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1297338E-03 (-0.1706987E-05)
number of electron 325.9999844 magnetization
augmentation part 9.1516812 magnetization
Broyden mixing:
rms(total) = 0.54768E-02 rms(broyden)= 0.54496E-02
rms(prec ) = 0.61344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
5.1304 2.6356 2.3443 2.3443 1.9082 1.9082 1.6645 1.6645 1.0958 1.0958
1.1619 1.1619 1.0125 1.0125 0.9424 0.8259 0.8259 0.8066 0.8066 0.6312
0.6312 0.5305 0.5305 0.2168 0.4766 0.4766 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.69911810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38149372
PAW double counting = 34941.76090298 -34272.21769676
entropy T*S EENTRO = -0.02049104
eigenvalues EBANDS = -2574.35916627
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29262050 eV
energy without entropy = -444.27212946 energy(sigma->0) = -444.28579016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.3228813E-04 (-0.8779335E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1534018 magnetization
Broyden mixing:
rms(total) = 0.16790E-02 rms(broyden)= 0.16495E-02
rms(prec ) = 0.18800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
5.8287 2.8053 2.4177 2.3208 2.3208 1.9072 1.9072 1.0958 1.0958 1.3251
1.3251 1.0140 1.0140 1.0338 1.0338 0.8264 0.8264 0.8009 0.8009 0.2168
0.7749 0.5305 0.5305 0.6316 0.6316 0.4766 0.4766 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.85459811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38347737
PAW double counting = 34942.30910288 -34272.76673651
entropy T*S EENTRO = -0.02089353
eigenvalues EBANDS = -2574.20445987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29265279 eV
energy without entropy = -444.27175926 energy(sigma->0) = -444.28568828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2362983E-04 (-0.5608543E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1539033 magnetization
Broyden mixing:
rms(total) = 0.94208E-03 rms(broyden)= 0.93370E-03
rms(prec ) = 0.10955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
5.9456 2.8590 1.9064 1.9064 2.5112 2.2766 2.2766 1.0958 1.0958 1.2902
1.2902 1.0148 1.0148 0.9620 0.9620 0.8801 0.8801 0.8394 0.8394 0.7907
0.7907 0.2168 0.5305 0.5305 0.6308 0.6308 0.4766 0.4766 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.88038529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38121714
PAW double counting = 34940.25611650 -34270.71294045
entropy T*S EENTRO = -0.02096294
eigenvalues EBANDS = -2574.17717635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29267642 eV
energy without entropy = -444.27171348 energy(sigma->0) = -444.28568877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8615592E-05 (-0.1706389E-06)
number of electron 325.9999844 magnetization
augmentation part 9.1539033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22053.97958076
-Hartree energ DENC = -36765.90874038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38079064
PAW double counting = 34940.64131200 -34271.09821937
entropy T*S EENTRO = -0.02097407
eigenvalues EBANDS = -2574.14830884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29268504 eV
energy without entropy = -444.27171097 energy(sigma->0) = -444.28569368
--------------------------------------------------------------------------------------------------------
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 -89.6272 2 -89.6705 3 -89.6286 4 -89.6426 5 -89.7707
6 -89.7857 7 -89.5128 8 -89.9747 9 -89.5180 10 -89.9671
11 -90.5068 12 -89.6041 13 -89.6441 14 -89.6071 15 -89.6812
16 -89.7561 17 -89.7479 18 -89.6083 19 -89.9636 20 -89.6051
21 -89.9720 22 -89.6251 23 -89.6827 24 -89.6265 25 -89.6354
26 -89.9077 27 -89.7522 28 -89.4827 29 -89.9772 30 -89.4962
31 -89.9679 32 -89.6087 33 -89.6421 34 -89.6103 35 -89.6887
36 -89.7056 37 -89.8934 38 -89.6400 39 -89.9629 40 -89.6464
41 -89.9742 42 -90.4712 43 -76.5565 44 -76.6193 45 -76.7659
46 -76.7701 47 -76.5303 48 -76.4007 49 -76.7681 50 -76.7663
51 -76.3623 52 -76.5670 53 -76.7630 54 -76.7676 55 -76.5830
56 -76.5634 57 -76.7686 58 -76.7642 59 -39.8350 60 -40.0715
61 -40.1048 62 -39.7602 63 -40.1020 64 -40.1005 65 -40.0758
66 -40.2407 67 -39.7413 68 -40.0781 69 -40.1009 70 -39.7595
71 -40.1027 72 -40.0718 73 -38.4292 74 -68.2917 75 -80.9017
76 -80.5760 77 -80.5643 78 -80.9976 79 -79.5804 80 -79.4154
E-fermi : -0.6228 XC(G=0): -5.5635 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2628 2.00000
2 -25.2039 2.00000
3 -24.6296 2.00000
4 -24.6040 2.00000
5 -23.5932 2.00000
6 -21.5068 2.00000
7 -21.4635 2.00000
8 -21.3912 2.00000
9 -20.9747 2.00000
10 -20.9740 2.00000
11 -20.9710 2.00000
12 -20.9693 2.00000
13 -20.8216 2.00000
14 -20.8049 2.00000
15 -20.7834 2.00000
16 -20.7289 2.00000
17 -20.6506 2.00000
18 -20.6036 2.00000
19 -20.5774 2.00000
20 -20.5337 2.00000
21 -20.4729 2.00000
22 -20.2385 2.00000
23 -16.3871 2.00000
24 -12.1503 2.00000
25 -11.4767 2.00000
26 -11.1570 2.00000
27 -11.0757 2.00000
28 -10.7598 2.00000
29 -10.7554 2.00000
30 -10.5241 2.00000
31 -10.4510 2.00000
32 -10.2569 2.00000
33 -10.2329 2.00000
34 -10.1270 2.00000
35 -10.1131 2.00000
36 -10.0232 2.00000
37 -10.0213 2.00000
38 -9.8855 2.00000
39 -9.8439 2.00000
40 -9.8348 2.00000
41 -9.5441 2.00000
42 -9.5079 2.00000
43 -9.4387 2.00000
44 -9.4170 2.00000
45 -9.2963 2.00000
46 -9.2012 2.00000
47 -9.1267 2.00000
48 -8.9519 2.00000
49 -8.8748 2.00000
50 -8.7080 2.00000
51 -8.6634 2.00000
52 -8.5251 2.00000
53 -8.4781 2.00000
54 -8.2862 2.00000
55 -8.1803 2.00000
56 -8.0483 2.00000
57 -7.9516 2.00000
58 -7.8048 2.00000
59 -7.6215 2.00000
60 -7.5928 2.00000
61 -7.4937 2.00000
62 -7.4553 2.00000
63 -7.4144 2.00000
64 -7.3903 2.00000
65 -7.1077 2.00000
66 -7.0527 2.00000
67 -6.9809 2.00000
68 -6.9086 2.00000
69 -6.8651 2.00000
70 -6.8135 2.00000
71 -6.7566 2.00000
72 -6.7052 2.00000
73 -6.6291 2.00000
74 -6.6152 2.00000
75 -6.5477 2.00000
76 -6.4735 2.00000
77 -6.3596 2.00000
78 -6.1975 2.00000
79 -6.1229 2.00000
80 -6.0682 2.00000
81 -6.0393 2.00000
82 -5.8946 2.00000
83 -5.8029 2.00000
84 -5.7728 2.00000
85 -5.6441 2.00000
86 -5.5992 2.00000
87 -5.5405 2.00000
88 -5.5198 2.00000
89 -5.4890 2.00000
90 -5.4626 2.00000
91 -5.3643 2.00000
92 -5.2527 2.00000
93 -5.2238 2.00000
94 -5.1664 2.00000
95 -5.0610 2.00000
96 -4.9425 2.00000
97 -4.9267 2.00000
98 -4.8397 2.00000
99 -4.7931 2.00000
100 -4.7916 2.00000
101 -4.7620 2.00000
102 -4.7465 2.00000
103 -4.6098 2.00000
104 -4.5881 2.00000
105 -4.5234 2.00000
106 -4.4966 2.00000
107 -4.4689 2.00000
108 -4.4425 2.00000
109 -4.4374 2.00000
110 -4.4195 2.00000
111 -4.3651 2.00000
112 -4.3486 2.00000
113 -4.2963 2.00000
114 -4.2362 2.00000
115 -4.2147 2.00000
116 -4.1907 2.00000
117 -4.1163 2.00000
118 -4.0071 2.00000
119 -3.9657 2.00000
120 -3.9524 2.00000
121 -3.8950 2.00000
122 -3.8850 2.00000
123 -3.8806 2.00000
124 -3.8128 2.00000
125 -3.7084 2.00000
126 -3.5806 2.00000
127 -3.5248 2.00000
128 -3.5050 2.00000
129 -3.5021 2.00000
130 -3.4160 2.00000
131 -3.3481 2.00000
132 -3.3081 2.00000
133 -3.2731 2.00000
134 -3.2526 2.00000
135 -3.2418 2.00000
136 -2.9841 2.00000
137 -2.9457 2.00000
138 -2.5522 2.00000
139 -2.4513 2.00000
140 -2.4300 2.00000
141 -2.3498 2.00000
142 -2.2486 2.00000
143 -2.1385 2.00000
144 -2.1226 2.00000
145 -2.1192 2.00000
146 -2.1114 2.00000
147 -2.0811 2.00000
148 -2.0421 2.00000
149 -2.0315 2.00000
150 -2.0057 2.00000
151 -1.9817 2.00000
152 -1.9524 2.00000
153 -1.8716 2.00000
154 -1.8242 2.00000
155 -1.7513 2.00000
156 -1.7360 2.00000
157 -1.5972 2.00000
158 -1.5583 2.00000
159 -1.4411 2.00000
160 -1.2372 2.00012
161 -1.0043 2.02132
162 -0.7677 1.93617
163 -0.5588 0.48753
164 -0.4495 -0.01032
165 0.5184 -0.00000
166 0.8402 -0.00000
167 0.8469 -0.00000
168 0.9074 -0.00000
169 0.9126 -0.00000
170 0.9159 -0.00000
171 1.0940 -0.00000
172 1.1194 -0.00000
173 1.1517 -0.00000
174 1.2066 -0.00000
175 1.2555 -0.00000
176 1.4145 -0.00000
177 1.4288 -0.00000
178 1.5798 -0.00000
179 1.7511 -0.00000
180 1.7879 -0.00000
181 1.9076 -0.00000
182 1.9103 -0.00000
183 2.2755 -0.00000
184 2.2817 -0.00000
185 2.3526 -0.00000
186 2.4310 -0.00000
187 2.4352 -0.00000
188 2.4799 -0.00000
189 2.6029 -0.00000
190 2.6472 -0.00000
191 2.6639 -0.00000
192 2.6914 -0.00000
193 2.7211 -0.00000
194 2.7455 -0.00000
195 2.7593 -0.00000
196 3.0179 -0.00000
197 3.0241 -0.00000
198 3.0888 -0.00000
199 3.1942 -0.00000
200 3.3616 -0.00000
201 3.3744 -0.00000
202 3.3832 -0.00000
203 3.4068 -0.00000
204 3.4264 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2601 2.00000
2 -25.2053 2.00000
3 -24.6290 2.00000
4 -24.6036 2.00000
5 -23.5928 2.00000
6 -21.3493 2.00000
7 -21.3477 2.00000
8 -21.3162 2.00000
9 -21.3145 2.00000
10 -21.2342 2.00000
11 -21.2003 2.00000
12 -20.8040 2.00000
13 -20.7121 2.00000
14 -20.6791 2.00000
15 -20.6547 2.00000
16 -20.6527 2.00000
17 -20.6149 2.00000
18 -20.6126 2.00000
19 -20.5923 2.00000
20 -20.5787 2.00000
21 -20.4184 2.00000
22 -20.3770 2.00000
23 -16.3865 2.00000
24 -11.6247 2.00000
25 -11.6155 2.00000
26 -11.0216 2.00000
27 -10.9827 2.00000
28 -10.8065 2.00000
29 -10.7300 2.00000
30 -10.6231 2.00000
31 -10.6084 2.00000
32 -10.5771 2.00000
33 -10.4369 2.00000
34 -10.3801 2.00000
35 -10.3133 2.00000
36 -10.1693 2.00000
37 -10.1021 2.00000
38 -10.0759 2.00000
39 -10.0418 2.00000
40 -9.6229 2.00000
41 -9.5960 2.00000
42 -9.4809 2.00000
43 -9.4108 2.00000
44 -9.3574 2.00000
45 -9.2850 2.00000
46 -9.1873 2.00000
47 -9.1839 2.00000
48 -9.1767 2.00000
49 -9.1290 2.00000
50 -8.5924 2.00000
51 -8.4959 2.00000
52 -8.4527 2.00000
53 -8.2512 2.00000
54 -8.2472 2.00000
55 -8.1652 2.00000
56 -8.0906 2.00000
57 -7.9774 2.00000
58 -7.8533 2.00000
59 -7.6381 2.00000
60 -7.3531 2.00000
61 -7.3512 2.00000
62 -7.3108 2.00000
63 -7.3015 2.00000
64 -7.2081 2.00000
65 -7.1750 2.00000
66 -7.1400 2.00000
67 -6.9992 2.00000
68 -6.8952 2.00000
69 -6.8658 2.00000
70 -6.6668 2.00000
71 -6.5570 2.00000
72 -6.4548 2.00000
73 -6.4380 2.00000
74 -6.3199 2.00000
75 -6.1867 2.00000
76 -6.0439 2.00000
77 -5.9452 2.00000
78 -5.8595 2.00000
79 -5.8383 2.00000
80 -5.7861 2.00000
81 -5.7729 2.00000
82 -5.7501 2.00000
83 -5.6835 2.00000
84 -5.6709 2.00000
85 -5.6238 2.00000
86 -5.5371 2.00000
87 -5.4604 2.00000
88 -5.4243 2.00000
89 -5.2616 2.00000
90 -5.2547 2.00000
91 -5.2429 2.00000
92 -5.2092 2.00000
93 -5.1647 2.00000
94 -5.1491 2.00000
95 -5.1190 2.00000
96 -5.0039 2.00000
97 -4.9775 2.00000
98 -4.9359 2.00000
99 -4.9014 2.00000
100 -4.8601 2.00000
101 -4.7962 2.00000
102 -4.7882 2.00000
103 -4.7702 2.00000
104 -4.7185 2.00000
105 -4.6980 2.00000
106 -4.6801 2.00000
107 -4.5848 2.00000
108 -4.5332 2.00000
109 -4.4753 2.00000
110 -4.4076 2.00000
111 -4.3914 2.00000
112 -4.3439 2.00000
113 -4.3292 2.00000
114 -4.2899 2.00000
115 -4.2372 2.00000
116 -4.1496 2.00000
117 -4.1271 2.00000
118 -4.0907 2.00000
119 -4.0238 2.00000
120 -4.0146 2.00000
121 -3.8965 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28000.42029-33392.88322 27446.37680 49.24097 -41.98518 -131.37710
Hartree 32433.91816-27128.57042 31461.15952 46.17849 -53.23863 -82.51564
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Total -4.1569273 -16.8353737 -19.9465907 0.4069029 -0.8958661 -1.3720950
in kB -3.1665692 -12.8244670 -15.1944590 0.3099612 -0.6824324 -1.0452033
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.349E+02 -.845E+02 -.333E+02 -.400E+02 0.855E+02 0.378E+02 0.508E+01 -.939E+00 -.446E+01 -.724E-04 0.142E-02 0.665E-04
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0.138E+02 -.137E+03 -.132E+02 -.142E+02 0.144E+03 0.135E+02 0.427E+00 -.667E+01 -.300E+00 0.989E-03 0.536E-02 -.112E-02
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-.371E+02 -.765E+03 0.333E+03 0.460E+02 0.783E+03 -.376E+03 -.890E+01 -.178E+02 0.437E+02 0.283E-02 0.162E-01 0.617E-02
0.502E+02 -.780E+03 -.329E+03 -.608E+02 0.797E+03 0.372E+03 0.107E+02 -.175E+02 -.433E+02 -.635E-03 0.142E-01 -.549E-02
0.200E+03 -.742E+03 0.487E+02 -.240E+03 0.754E+03 -.415E+02 0.400E+02 -.119E+02 -.737E+01 0.265E-02 0.147E-01 0.122E-02
0.162E+03 -.770E+03 -.191E+03 -.170E+03 0.779E+03 0.200E+03 0.837E+01 -.896E+01 -.951E+01 0.179E-01 -.257E-02 -.204E-01
-.194E+03 -.710E+03 0.238E+03 0.203E+03 0.711E+03 -.249E+03 -.964E+01 -.175E+00 0.109E+02 -.127E-01 0.864E-02 0.146E-01
-----------------------------------------------------------------------------------------------
-.733E+02 0.161E+01 0.488E+01 0.000E+00 0.330E-11 0.114E-12 0.733E+02 -.176E+01 -.488E+01 0.101E-01 0.152E+00 -.116E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49882 7.77181 0.68477 -0.000605 -0.000448 0.011031
6.50143 9.75243 4.81955 -0.005869 0.005509 -0.012438
0.75048 7.77107 2.09284 0.000301 -0.002483 -0.012668
0.75279 9.70067 3.44553 -0.002813 -0.005425 0.007609
6.55091 13.70359 4.72016 -0.024675 -0.082295 -0.055006
0.79182 13.60516 3.33718 0.023624 0.028072 0.064230
6.50432 11.60259 0.70790 0.016346 0.006729 -0.009948
6.47126 5.80107 4.79068 0.002654 -0.002462 -0.005646
0.75979 11.60458 2.09108 0.015067 0.011925 -0.005866
0.72385 5.78388 3.40446 -0.000547 -0.002752 0.005125
2.61413 16.65587 5.67593 -0.056525 -0.132705 -0.029690
6.49975 7.78744 6.11586 0.003726 -0.001122 0.011036
6.50705 9.70826 10.17666 0.001800 -0.010356 -0.012245
0.75227 7.79409 7.51590 0.002325 -0.006100 -0.013265
0.76017 9.76928 8.80052 -0.000945 -0.000618 0.023562
6.50402 13.59493 10.28846 0.052539 0.043801 -0.092119
0.75211 13.70525 8.92018 0.032948 -0.457930 0.221856
6.51306 11.74969 6.09448 0.001341 0.007331 0.012800
6.47161 5.78192 10.21663 0.003071 -0.001449 -0.006350
0.75820 11.75715 7.50654 -0.006638 0.101128 0.054862
0.72436 5.80330 8.83185 0.002128 -0.009063 0.007151
2.66614 7.77111 0.68536 0.000442 -0.000922 0.008822
2.67204 9.74437 4.81479 0.001343 0.026936 -0.009500
4.58249 7.77075 2.09091 0.001258 -0.002632 -0.010055
4.58882 9.70016 3.44292 -0.000406 -0.015213 0.015019
2.71794 13.66819 4.70278 0.030870 -0.058572 -0.044664
4.64126 13.61598 3.33742 -0.027499 0.024597 0.046957
2.68010 11.60066 0.71612 -0.002250 0.008623 -0.008889
2.64036 5.79714 4.78981 0.002958 -0.000973 -0.005668
4.59761 11.61095 2.09985 -0.000260 -0.015606 -0.028092
4.55586 5.78347 3.40262 0.001438 0.000742 0.006705
2.66705 7.78227 6.11594 0.004514 0.002897 0.010269
2.67404 9.70850 10.17992 -0.001875 -0.001646 -0.006358
4.58357 7.79077 7.51426 0.001672 -0.000161 -0.013138
4.59055 9.76265 8.80380 -0.002543 0.015692 0.013429
2.67149 13.58947 10.29954 -0.068047 0.004754 -0.047721
4.57696 13.67333 8.92296 -0.028699 -0.209395 0.103849
2.67870 11.73277 6.10378 -0.014191 0.076056 0.001202
2.63909 5.78137 10.21756 0.004429 -0.001450 -0.006510
4.59719 11.74892 7.50464 -0.001593 0.036384 0.011781
4.55533 5.80143 8.83253 0.001865 -0.005107 0.007272
4.61950 16.68751 8.03721 -0.227085 -0.051584 -0.064320
2.76451 15.03598 5.62731 -0.021431 -0.166547 -0.024236
0.85567 14.93041 2.29974 0.009394 0.017544 0.015857
2.55626 4.50054 5.86730 0.000121 -0.000961 -0.001641
0.63888 4.47549 2.34089 0.000549 -0.002367 0.002328
2.76824 14.90887 0.50090 0.042295 0.011799 -0.002192
0.91134 15.11366 8.10219 -0.589530 1.028033 -0.386596
2.55500 4.47446 0.44554 0.000427 -0.002400 -0.003481
0.64079 4.51326 7.74641 0.000298 -0.005587 0.001039
6.49207 15.07388 5.64576 -0.021638 0.023836 0.034720
4.70501 14.92253 2.27951 0.018375 0.002672 0.028624
6.38730 4.50628 5.87024 -0.000300 -0.002244 -0.001879
4.47229 4.47473 2.33952 -0.001108 -0.002038 0.003217
6.60699 14.92304 0.48081 0.003539 0.019801 -0.000231
4.53493 15.06303 8.04579 0.044404 -0.064860 -0.012987
6.38812 4.47560 0.44524 -0.000075 -0.001218 -0.003541
4.47144 4.51109 7.74758 0.000411 -0.002193 0.001669
0.09190 15.02578 1.64673 -0.019844 -0.010788 -0.010590
7.14801 4.42315 6.52238 0.003694 0.000120 0.000690
1.39774 4.38701 1.68922 0.003219 0.000651 -0.002873
2.00490 15.02655 1.15019 -0.011771 -0.005583 0.006369
0.19135 15.78977 7.96319 0.550848 -0.681891 0.220051
7.14603 4.38915 1.09862 0.003506 0.000645 -0.000233
1.40222 4.42658 7.09583 0.003077 -0.001781 -0.001967
7.22113 15.72759 5.64591 0.005682 0.024793 -0.054184
3.93102 15.02583 1.63768 -0.021723 -0.008141 0.008947
3.31601 4.41703 6.52015 0.005437 0.001529 0.000805
5.23038 4.38699 1.68667 0.003005 0.002524 0.000454
5.84234 15.02688 1.13374 -0.032029 0.026182 0.033405
3.31389 4.38669 1.09739 0.002848 0.001838 0.001205
5.23273 4.42667 7.09634 0.004040 -0.001797 -0.001719
3.49788 18.36324 6.93420 0.011246 -0.017215 0.001941
3.56941 17.32427 6.88316 -0.025309 -0.131068 0.138808
6.17083 17.05447 7.81725 0.103678 0.043138 0.006933
2.89596 17.21628 4.20708 -0.003026 0.063131 0.091424
4.28162 17.24529 9.49409 0.061262 0.027696 0.035312
1.03853 16.95605 5.91423 0.000031 0.030170 -0.121955
3.29257 20.07503 7.18347 0.131198 0.018214 -0.149029
4.37657 19.71758 5.95065 -0.000396 0.441659 0.001125
-----------------------------------------------------------------------------------
total drift: -0.008961 -0.003794 -0.012106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2926850366 eV
energy without entropy= -444.2717109695 energy(sigma->0) = -444.28569368
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.164 1.794
6 0.709 0.927 0.151 1.787
7 0.725 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.771
11 0.629 0.956 0.484 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.151 1.789
17 0.705 0.927 0.171 1.803
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.916 0.055 1.697
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.703 0.915 0.166 1.785
27 0.710 0.926 0.152 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.928 0.152 1.789
37 0.703 0.919 0.169 1.792
38 0.725 0.919 0.056 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.489 2.076
43 1.236 2.976 0.005 4.217
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.243 2.943 0.009 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.235 2.980 0.005 4.221
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.141 0.005 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.148
74 0.960 2.270 0.008 3.238
75 1.472 3.755 0.005 5.232
76 1.474 3.749 0.006 5.229
77 1.474 3.751 0.006 5.230
78 1.471 3.755 0.005 5.231
79 1.503 3.556 0.003 5.062
80 1.504 3.552 0.003 5.058
--------------------------------------------------
tot 61.82 110.41 5.02 177.25
total amount of memory used by VASP MPI-rank0 810221. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9206. 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): 839.775
User time (sec): 837.215
System time (sec): 2.560
Elapsed time (sec): 840.007
Maximum memory used (kb): 1592228.
Average memory used (kb): N/A
Minor page faults: 197427
Major page faults: 0
Voluntary context switches: 11154