iterations/neb0_image04_iter6_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 09:10:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 26 2.36 5 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.346 0.656 0.523- 76 1.59 78 1.61 43 1.64 74 1.69
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.38
17 0.100 0.541 0.822- 48 1.55 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.230 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 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.353 0.539 0.434- 43 1.65 27 2.36 6 2.36 38 2.37
27 0.606 0.539 0.310- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.599 0.540 0.822- 56 1.65 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.345 0.229 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 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.660 0.741- 77 1.59 75 1.60 56 1.64 74 1.69
43 0.345 0.592 0.524- 11 1.64 26 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.117 0.596 0.761- 63 1.05 17 1.55
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.526- 66 0.98 5 1.65
52 0.616 0.590 0.209- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.045 0.627 0.722- 48 1.05
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.526- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.451 0.737 0.643-
74 0.465 0.686 0.634- 11 1.69 42 1.69
75 0.801 0.675 0.721- 42 1.60
76 0.348 0.681 0.388- 11 1.59
77 0.553 0.681 0.876- 42 1.59
78 0.144 0.667 0.556- 11 1.61
79 0.428 0.792 0.666-
80 0.565 0.745 0.524-
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)
0.848465330 0.307197670 0.062971470
0.848927270 0.385169070 0.444504090
0.098328670 0.307088810 0.192896290
0.098688810 0.383185410 0.317891280
0.856365550 0.541487930 0.436406970
0.103182720 0.537319980 0.307010780
0.848209150 0.458415920 0.065776550
0.844817980 0.229325420 0.442108450
0.099114390 0.458331220 0.192620420
0.094745670 0.228630730 0.314002150
0.345671730 0.656302510 0.522693210
0.848651540 0.307724270 0.564528480
0.849228740 0.383726810 0.938949050
0.098518210 0.308292760 0.693825530
0.099622690 0.386528940 0.812485750
0.851076330 0.536986320 0.949781400
0.100040240 0.540886030 0.822414010
0.850442440 0.464103690 0.561809870
0.844821330 0.228571760 0.942703410
0.099765580 0.464999210 0.691931620
0.094879540 0.229517060 0.814982360
0.348349020 0.307185300 0.063054690
0.349206520 0.384718590 0.443981010
0.598465310 0.307232990 0.192763250
0.599347480 0.383382620 0.317742490
0.352953360 0.539000910 0.433809410
0.605685630 0.539357620 0.309990130
0.350906880 0.458253770 0.066943180
0.344772240 0.229102940 0.442037180
0.600545230 0.459491680 0.195717500
0.594825810 0.228744460 0.313921350
0.348272500 0.307445180 0.564470490
0.349671400 0.383761630 0.939295050
0.598420080 0.307933890 0.693377760
0.599423990 0.385863000 0.812298460
0.350117250 0.536753460 0.951383920
0.598563940 0.539940380 0.822190670
0.350055530 0.463154400 0.562414940
0.344809150 0.228569370 0.942809130
0.600336630 0.464148210 0.691745280
0.594769930 0.229331780 0.814934160
0.600793550 0.659986890 0.741317900
0.345492760 0.591740380 0.523538170
0.112254260 0.589577070 0.211090650
0.333857090 0.177820100 0.541071640
0.083685820 0.176969980 0.216032680
0.361724550 0.589016800 0.046311590
0.117402730 0.596013280 0.760828960
0.333783710 0.177020600 0.041073950
0.083993990 0.178741200 0.714560200
0.854413000 0.594032630 0.526179910
0.615574640 0.589671420 0.209102040
0.833769120 0.178138900 0.541408930
0.583988690 0.177100610 0.215893420
0.861990120 0.589556930 0.044098690
0.592923240 0.595296310 0.742681840
0.833942770 0.177034000 0.041001990
0.583814220 0.178471600 0.714758670
0.012281480 0.593619880 0.151038370
0.932997840 0.174845780 0.601617700
0.182658790 0.173430310 0.155856440
0.262000190 0.593569200 0.106538760
0.045033700 0.627272660 0.722444280
0.932827630 0.173556240 0.101300500
0.183377930 0.175171680 0.654567410
0.945392150 0.621218390 0.525811350
0.513580030 0.593973370 0.150770500
0.432933320 0.174500750 0.601360320
0.682904880 0.173576320 0.155642300
0.762578970 0.593550160 0.105085610
0.432809360 0.173520880 0.101231400
0.683127300 0.175067140 0.654642160
0.451227850 0.737199640 0.643097360
0.464601550 0.685925220 0.634017860
0.800821480 0.675402590 0.721393640
0.348457320 0.681328410 0.387894290
0.553370360 0.680675450 0.875897240
0.143793530 0.667467940 0.556471860
0.428172510 0.791556910 0.665531610
0.564628440 0.744653010 0.523915910
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)
0.84846533 0.30719767 0.06297147
0.84892727 0.38516907 0.44450409
0.09832867 0.30708881 0.19289629
0.09868881 0.38318541 0.31789128
0.85636555 0.54148793 0.43640697
0.10318272 0.53731998 0.30701078
0.84820915 0.45841592 0.06577655
0.84481798 0.22932542 0.44210845
0.09911439 0.45833122 0.19262042
0.09474567 0.22863073 0.31400215
0.34567173 0.65630251 0.52269321
0.84865154 0.30772427 0.56452848
0.84922874 0.38372681 0.93894905
0.09851821 0.30829276 0.69382553
0.09962269 0.38652894 0.81248575
0.85107633 0.53698632 0.94978140
0.10004024 0.54088603 0.82241401
0.85044244 0.46410369 0.56180987
0.84482133 0.22857176 0.94270341
0.09976558 0.46499921 0.69193162
0.09487954 0.22951706 0.81498236
0.34834902 0.30718530 0.06305469
0.34920652 0.38471859 0.44398101
0.59846531 0.30723299 0.19276325
0.59934748 0.38338262 0.31774249
0.35295336 0.53900091 0.43380941
0.60568563 0.53935762 0.30999013
0.35090688 0.45825377 0.06694318
0.34477224 0.22910294 0.44203718
0.60054523 0.45949168 0.19571750
0.59482581 0.22874446 0.31392135
0.34827250 0.30744518 0.56447049
0.34967140 0.38376163 0.93929505
0.59842008 0.30793389 0.69337776
0.59942399 0.38586300 0.81229846
0.35011725 0.53675346 0.95138392
0.59856394 0.53994038 0.82219067
0.35005553 0.46315440 0.56241494
0.34480915 0.22856937 0.94280913
0.60033663 0.46414821 0.69174528
0.59476993 0.22933178 0.81493416
0.60079355 0.65998689 0.74131790
0.34549276 0.59174038 0.52353817
0.11225426 0.58957707 0.21109065
0.33385709 0.17782010 0.54107164
0.08368582 0.17696998 0.21603268
0.36172455 0.58901680 0.04631159
0.11740273 0.59601328 0.76082896
0.33378371 0.17702060 0.04107395
0.08399399 0.17874120 0.71456020
0.85441300 0.59403263 0.52617991
0.61557464 0.58967142 0.20910204
0.83376912 0.17813890 0.54140893
0.58398869 0.17710061 0.21589342
0.86199012 0.58955693 0.04409869
0.59292324 0.59529631 0.74268184
0.83394277 0.17703400 0.04100199
0.58381422 0.17847160 0.71475867
0.01228148 0.59361988 0.15103837
0.93299784 0.17484578 0.60161770
0.18265879 0.17343031 0.15585644
0.26200019 0.59356920 0.10653876
0.04503370 0.62727266 0.72244428
0.93282763 0.17355624 0.10130050
0.18337793 0.17517168 0.65456741
0.94539215 0.62121839 0.52581135
0.51358003 0.59397337 0.15077050
0.43293332 0.17450075 0.60136032
0.68290488 0.17357632 0.15564230
0.76257897 0.59355016 0.10508561
0.43280936 0.17352088 0.10123140
0.68312730 0.17506714 0.65464216
0.45122785 0.73719964 0.64309736
0.46460155 0.68592522 0.63401786
0.80082148 0.67540259 0.72139364
0.34845732 0.68132841 0.38789429
0.55337036 0.68067545 0.87589724
0.14379353 0.66746794 0.55647186
0.42817251 0.79155691 0.66553161
0.56462844 0.74465301 0.52391591
position of ions in cartesian coordinates (Angst):
6.50187467 7.78014963 0.68243819
6.50541456 9.75486890 4.81720639
0.75350243 7.77739262 2.09046725
0.75626222 9.70463033 3.44507045
6.56241485 13.71383161 4.72945580
0.79069950 13.60827328 3.32715565
6.49991154 11.60993327 0.71283757
6.47392466 5.80794145 4.79124422
0.75952348 11.60778814 2.08747757
0.72604554 5.79034759 3.40292294
2.64891703 16.62164863 5.66456222
6.50330162 7.79348641 6.11794192
6.50772476 9.71834194 10.17563498
0.75495490 7.80788410 7.51916766
0.76341864 9.78930924 8.80511932
6.52188302 13.59982294 10.29302797
0.76661836 13.69858777 8.91271445
6.51702546 11.75398287 6.08847963
6.47395033 5.78885411 10.21632196
0.76451362 11.77666299 7.49864287
0.72707140 5.81279496 8.83217573
2.66943338 7.77983634 0.68334007
2.67600448 9.74345995 4.81153764
4.58609952 7.78104415 2.08902546
4.59285967 9.70962491 3.44345798
2.70471689 13.65084485 4.70130537
4.64142955 13.65987896 3.35944364
2.68903451 11.60582663 0.72548065
2.64202415 5.80230688 4.79047185
4.60203815 11.63717819 2.12104143
4.55820966 5.79322794 3.40204729
2.66884699 7.78641812 6.11731346
2.67956691 9.71922379 10.17938467
4.58575292 7.79879528 7.51431506
4.59344598 9.77244351 8.80308961
2.68298350 13.59392548 10.31039490
4.58685533 13.67463805 8.91029406
2.68251053 11.72994097 6.09503693
2.64230700 5.78879358 10.21746767
4.60043963 11.75511040 7.49662345
4.55778145 5.80810253 8.83165337
4.60394105 16.71495997 8.03385482
2.64754557 14.98653521 5.67371927
0.86021562 14.93174679 2.28764426
2.55838027 4.50350742 5.86373404
0.64129281 4.48197711 2.34120232
2.77193140 14.91755728 0.50189074
0.89966886 15.09475153 8.24530126
2.55781795 4.48325912 0.44512908
0.64365434 4.52683538 7.74387467
6.54745226 15.04458919 5.70234849
4.71721002 14.93413632 2.26609317
6.38925614 4.51158141 5.86738934
4.47516373 4.48528547 2.33969312
6.60551649 14.93123672 0.47790897
4.54363008 15.07659341 8.04863620
6.39058684 4.48359849 0.44434923
4.47382675 4.52000744 7.74602554
0.09411421 15.03413580 1.63684209
7.14965575 4.42817919 6.51988744
1.39973257 4.39233072 1.68905676
2.00773366 15.03285227 1.15458824
0.34509775 15.88643284 7.82931650
7.14835141 4.39552005 1.09781986
1.40524342 4.43643300 7.09371721
7.24463458 15.73310119 5.69835431
3.93561513 15.04308836 1.63393911
3.31761132 4.41944089 6.51709814
5.23316839 4.39602860 1.68673607
5.84371891 15.03237006 1.13884008
3.31666141 4.39462451 1.09707100
5.23487281 4.43378540 7.09452729
3.45780414 18.67046552 6.96941330
3.56028814 17.37187931 6.87101639
6.13677508 17.10538107 7.81793044
2.67026329 17.25545958 4.20371127
4.24053241 17.23892258 9.49232612
1.10190420 16.90442654 6.03063023
3.28112876 20.04712861 7.21253910
4.32680420 18.85923106 5.67781293
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2358
Maximum index for augmentation-charges 4211 (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) : 0.2091652E+04 (-0.1160730E+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 = 22685.93405139
-Hartree energ DENC = -36869.38624416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71924200
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02461885
eigenvalues EBANDS = -534.72744003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.65158093 eV
energy without entropy = 2091.62696209 energy(sigma->0) = 2091.64337465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229376E+04 (-0.2137525E+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 = 22685.93405139
-Hartree energ DENC = -36869.38624416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71924200
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00192739
eigenvalues EBANDS = -2764.07714360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.72466887 eV
energy without entropy = -137.72274149 energy(sigma->0) = -137.72402641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3263711E+03 (-0.3226990E+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 = 22685.93405139
-Hartree energ DENC = -36869.38624416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71924200
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02855391
eigenvalues EBANDS = -3090.42161419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.09576599 eV
energy without entropy = -464.06721208 energy(sigma->0) = -464.08624802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1260645E+02 (-0.1255556E+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 = 22685.93405139
-Hartree energ DENC = -36869.38624416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71924200
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02856552
eigenvalues EBANDS = -3103.02804917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.70221259 eV
energy without entropy = -476.67364706 energy(sigma->0) = -476.69269075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.5033234E+00 (-0.5030304E+00)
number of electron 325.9999816 magnetization
augmentation part 12.2680081 magnetization
Broyden mixing:
rms(total) = 0.43180E+01 rms(broyden)= 0.43150E+01
rms(prec ) = 0.45136E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -36869.38624416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71924200
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02861573
eigenvalues EBANDS = -3103.53132239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.20553601 eV
energy without entropy = -477.17692028 energy(sigma->0) = -477.19599743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3056106E+02 (-0.1464716E+02)
number of electron 325.9999889 magnetization
augmentation part 8.5914280 magnetization
Broyden mixing:
rms(total) = 0.33576E+01 rms(broyden)= 0.33530E+01
rms(prec ) = 0.35425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37262.19036018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51702831
PAW double counting = 19992.72031320 -19324.10702206
entropy T*S EENTRO = 0.02050192
eigenvalues EBANDS = -2700.42086078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64447400 eV
energy without entropy = -446.66497592 energy(sigma->0) = -446.65130797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3375362E+01 (-0.8708154E+01)
number of electron 325.9999835 magnetization
augmentation part 9.4669375 magnetization
Broyden mixing:
rms(total) = 0.18702E+01 rms(broyden)= 0.18650E+01
rms(prec ) = 0.19810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
1.2013 0.4845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37291.59696480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88960204
PAW double counting = 24987.87561285 -24317.86091580
entropy T*S EENTRO = -0.02659705
eigenvalues EBANDS = -2676.11649906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.01983622 eV
energy without entropy = -449.99323917 energy(sigma->0) = -450.01097053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.6099784E+01 (-0.8353333E+00)
number of electron 325.9999838 magnetization
augmentation part 9.5016026 magnetization
Broyden mixing:
rms(total) = 0.11248E+01 rms(broyden)= 0.11243E+01
rms(prec ) = 0.12298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
0.5568 0.9592 2.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37327.35944592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.34210968
PAW double counting = 30074.15466563 -29404.95760385
entropy T*S EENTRO = 0.01755208
eigenvalues EBANDS = -2637.93325560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92005237 eV
energy without entropy = -443.93760446 energy(sigma->0) = -443.92590307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.7932498E+01 (-0.4374363E+01)
number of electron 325.9999883 magnetization
augmentation part 7.4444272 magnetization
Broyden mixing:
rms(total) = 0.34209E+01 rms(broyden)= 0.34181E+01
rms(prec ) = 0.39044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
1.9609 0.9906 0.5222 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37339.39681286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07539880
PAW double counting = 35484.15311410 -34815.99581700
entropy T*S EENTRO = 0.00267413
eigenvalues EBANDS = -2638.50703294
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.85255019 eV
energy without entropy = -451.85522431 energy(sigma->0) = -451.85344156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.7927391E+01 (-0.1490278E+01)
number of electron 325.9999859 magnetization
augmentation part 8.9310545 magnetization
Broyden mixing:
rms(total) = 0.93938E+00 rms(broyden)= 0.92880E+00
rms(prec ) = 0.99249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7955
1.9569 1.0070 0.5250 0.2444 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37344.23765099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75659405
PAW double counting = 34904.65205739 -34235.91824551
entropy T*S EENTRO = 0.06357378
eigenvalues EBANDS = -2625.05741393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.92515961 eV
energy without entropy = -443.98873339 energy(sigma->0) = -443.94635087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2512972E-01 (-0.7449134E+00)
number of electron 325.9999836 magnetization
augmentation part 8.8363418 magnetization
Broyden mixing:
rms(total) = 0.13243E+01 rms(broyden)= 0.13141E+01
rms(prec ) = 0.14058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
1.9376 1.0154 0.5229 0.2876 0.2876 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37343.61153952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96815802
PAW double counting = 34981.15594990 -34312.35598902
entropy T*S EENTRO = 0.08464920
eigenvalues EBANDS = -2625.95718407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.90002990 eV
energy without entropy = -443.98467910 energy(sigma->0) = -443.92824630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5902292E+00 (-0.3551853E+00)
number of electron 325.9999857 magnetization
augmentation part 8.9513181 magnetization
Broyden mixing:
rms(total) = 0.74414E+00 rms(broyden)= 0.73506E+00
rms(prec ) = 0.78690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
1.9493 0.9410 0.7007 0.7007 0.5019 0.2261 0.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37345.77390745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03383400
PAW double counting = 34980.37683925 -34311.48192388
entropy T*S EENTRO = -0.03984095
eigenvalues EBANDS = -2623.24072726
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.30980070 eV
energy without entropy = -443.26995976 energy(sigma->0) = -443.29652039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3567900E+00 (-0.3076862E-01)
number of electron 325.9999851 magnetization
augmentation part 8.9733646 magnetization
Broyden mixing:
rms(total) = 0.49369E+00 rms(broyden)= 0.49315E+00
rms(prec ) = 0.54528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
1.9244 1.2459 1.2459 0.9808 0.4694 0.4694 0.2446 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37352.72061095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33224358
PAW double counting = 34976.45486328 -34307.42882005
entropy T*S EENTRO = -0.06401071
eigenvalues EBANDS = -2616.34260149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.95301075 eV
energy without entropy = -442.88900004 energy(sigma->0) = -442.93167385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3458575E+00 (-0.6809064E+00)
number of electron 325.9999843 magnetization
augmentation part 9.5172064 magnetization
Broyden mixing:
rms(total) = 0.80435E+00 rms(broyden)= 0.79736E+00
rms(prec ) = 0.91613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7865
2.1517 1.1345 1.1345 0.7642 0.7642 0.4290 0.3648 0.2465 0.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37364.20344768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68639292
PAW double counting = 34875.50648349 -34206.24563408
entropy T*S EENTRO = 0.02963383
eigenvalues EBANDS = -2605.88822229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.29886823 eV
energy without entropy = -443.32850205 energy(sigma->0) = -443.30874617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6353050E+00 (-0.1303592E+00)
number of electron 325.9999846 magnetization
augmentation part 9.1159149 magnetization
Broyden mixing:
rms(total) = 0.29011E+00 rms(broyden)= 0.28267E+00
rms(prec ) = 0.29765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8062
2.2146 1.2168 1.0685 1.0685 0.6899 0.6899 0.4741 0.2945 0.2557 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37360.68386314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05722073
PAW double counting = 35065.48868851 -34396.19502071
entropy T*S EENTRO = -0.05957501
eigenvalues EBANDS = -2609.08693915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.66356318 eV
energy without entropy = -442.60398816 energy(sigma->0) = -442.64370484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.5967284E-01 (-0.1478707E-01)
number of electron 325.9999848 magnetization
augmentation part 9.0658788 magnetization
Broyden mixing:
rms(total) = 0.27782E+00 rms(broyden)= 0.27688E+00
rms(prec ) = 0.29869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
1.9644 1.9644 1.2381 0.9840 0.9840 0.7270 0.7270 0.4472 0.3279 0.2507
0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37357.94135848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03954742
PAW double counting = 35121.61865856 -34452.26959949
entropy T*S EENTRO = -0.06005756
eigenvalues EBANDS = -2611.92635206
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.72323602 eV
energy without entropy = -442.66317846 energy(sigma->0) = -442.70321684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4416991E-02 (-0.1775788E-01)
number of electron 325.9999847 magnetization
augmentation part 9.1752959 magnetization
Broyden mixing:
rms(total) = 0.15386E+00 rms(broyden)= 0.15310E+00
rms(prec ) = 0.16534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8760
2.3725 1.8508 1.2834 0.9423 0.9423 0.7245 0.7245 0.5470 0.4582 0.3273
0.2508 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37358.17370238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07005400
PAW double counting = 35032.60173192 -34363.15313307
entropy T*S EENTRO = -0.05335644
eigenvalues EBANDS = -2611.82633865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.71881903 eV
energy without entropy = -442.66546259 energy(sigma->0) = -442.70103355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1023924E-01 (-0.3231350E-02)
number of electron 325.9999848 magnetization
augmentation part 9.2085193 magnetization
Broyden mixing:
rms(total) = 0.10701E+00 rms(broyden)= 0.10600E+00
rms(prec ) = 0.12000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8504
2.4390 1.5799 1.5799 0.9594 0.9594 0.6680 0.6680 0.5465 0.5465 0.4414
0.3271 0.2508 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37358.73282468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12264347
PAW double counting = 35032.66905264 -34363.20199627
entropy T*S EENTRO = -0.05273277
eigenvalues EBANDS = -2611.34912625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.72905827 eV
energy without entropy = -442.67632551 energy(sigma->0) = -442.71148068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4130217E-02 (-0.3483725E-02)
number of electron 325.9999849 magnetization
augmentation part 9.1646620 magnetization
Broyden mixing:
rms(total) = 0.56455E-01 rms(broyden)= 0.56143E-01
rms(prec ) = 0.60024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
2.5109 1.6019 1.6019 0.8934 0.8934 0.9065 0.9065 0.6515 0.6515 0.6506
0.4538 0.3257 0.2508 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37358.58419899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15774381
PAW double counting = 35059.40312002 -34389.94440545
entropy T*S EENTRO = -0.05184835
eigenvalues EBANDS = -2611.52952513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73318849 eV
energy without entropy = -442.68134014 energy(sigma->0) = -442.71590571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3340379E-02 (-0.7731757E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1650239 magnetization
Broyden mixing:
rms(total) = 0.22439E-01 rms(broyden)= 0.21188E-01
rms(prec ) = 0.24288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8876
2.5450 1.6205 1.6205 0.9940 0.9940 1.1435 0.6449 0.6449 0.7547 0.7547
0.4906 0.4407 0.3262 0.2508 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37358.55801999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18161358
PAW double counting = 35067.66251803 -34398.20252407
entropy T*S EENTRO = -0.04939855
eigenvalues EBANDS = -2611.58664347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.73652887 eV
energy without entropy = -442.68713032 energy(sigma->0) = -442.72006269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.4211643E-02 (-0.1495441E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1586131 magnetization
Broyden mixing:
rms(total) = 0.10902E-01 rms(broyden)= 0.10714E-01
rms(prec ) = 0.13400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9405
2.6927 2.3139 1.2871 1.2871 0.9528 0.9211 0.9211 0.8571 0.8571 0.6367
0.6367 0.5657 0.4525 0.3259 0.2508 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37358.00765767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18125150
PAW double counting = 35057.39065566 -34387.92431492
entropy T*S EENTRO = -0.04902405
eigenvalues EBANDS = -2612.14757662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74074051 eV
energy without entropy = -442.69171646 energy(sigma->0) = -442.72439916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2688483E-02 (-0.9506806E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1610056 magnetization
Broyden mixing:
rms(total) = 0.64242E-02 rms(broyden)= 0.63521E-02
rms(prec ) = 0.82150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9818
2.7174 2.6027 1.4630 1.1877 1.1877 1.2320 0.8998 0.8998 0.6500 0.6500
0.7531 0.7531 0.5765 0.4519 0.3259 0.2508 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37357.68326634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18874981
PAW double counting = 35045.20421348 -34375.73847804
entropy T*S EENTRO = -0.05010358
eigenvalues EBANDS = -2612.48046992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74342900 eV
energy without entropy = -442.69332542 energy(sigma->0) = -442.72672780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1854347E-02 (-0.5237132E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1625204 magnetization
Broyden mixing:
rms(total) = 0.77579E-02 rms(broyden)= 0.77227E-02
rms(prec ) = 0.88990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
2.9901 2.5989 1.7772 1.2235 1.2235 1.1102 1.1102 0.8934 0.8934 0.6460
0.6460 0.7101 0.7101 0.5713 0.4521 0.2508 0.3259 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37357.32394826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18572407
PAW double counting = 35042.42292945 -34372.95783944
entropy T*S EENTRO = -0.04972121
eigenvalues EBANDS = -2612.83835355
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74528334 eV
energy without entropy = -442.69556213 energy(sigma->0) = -442.72870960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2102915E-02 (-0.5154950E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1618612 magnetization
Broyden mixing:
rms(total) = 0.69502E-02 rms(broyden)= 0.69423E-02
rms(prec ) = 0.77422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
3.8704 2.3809 2.3809 1.3664 1.3664 1.0502 1.0502 0.8883 0.8883 0.8785
0.6512 0.6512 0.7099 0.7099 0.5798 0.4520 0.2508 0.3259 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.82235936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18379777
PAW double counting = 35040.51578255 -34371.05265873
entropy T*S EENTRO = -0.04953803
eigenvalues EBANDS = -2613.33833606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74738626 eV
energy without entropy = -442.69784823 energy(sigma->0) = -442.73087358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1090487E-02 (-0.1037106E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1545754 magnetization
Broyden mixing:
rms(total) = 0.15709E-01 rms(broyden)= 0.15605E-01
rms(prec ) = 0.17701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
3.9167 2.5211 2.5211 1.4913 1.4913 1.0112 1.0112 0.8970 0.8970 0.6494
0.6494 0.8965 0.7306 0.7306 0.7548 0.5683 0.4520 0.2508 0.3259 0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.50514353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18836155
PAW double counting = 35044.00632332 -34374.54687257
entropy T*S EENTRO = -0.04959328
eigenvalues EBANDS = -2613.65747782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74847674 eV
energy without entropy = -442.69888346 energy(sigma->0) = -442.73194565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1430291E-03 (-0.2687154E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1581287 magnetization
Broyden mixing:
rms(total) = 0.83916E-02 rms(broyden)= 0.83856E-02
rms(prec ) = 0.94484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
4.5528 2.5080 2.5080 1.4969 1.4969 0.9533 0.9533 0.9435 0.9435 0.9142
0.9142 0.6460 0.6460 0.8180 0.7310 0.7310 0.5756 0.4520 0.3259 0.2508
0.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.40280014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18565640
PAW double counting = 35044.49938149 -34375.03982782
entropy T*S EENTRO = -0.04969373
eigenvalues EBANDS = -2613.75726157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74861977 eV
energy without entropy = -442.69892605 energy(sigma->0) = -442.73205520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2343586E-03 (-0.1058531E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1602534 magnetization
Broyden mixing:
rms(total) = 0.45290E-02 rms(broyden)= 0.45102E-02
rms(prec ) = 0.50115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
5.1100 2.6841 2.4884 1.4512 1.4512 1.2337 1.2337 1.1175 1.1175 0.8937
0.8937 0.6483 0.6483 0.0889 0.7625 0.7625 0.8237 0.2508 0.3259 0.4520
0.7275 0.5707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.31793591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18405632
PAW double counting = 35043.29231427 -34373.83216091
entropy T*S EENTRO = -0.04985432
eigenvalues EBANDS = -2613.84119918
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74885413 eV
energy without entropy = -442.69899981 energy(sigma->0) = -442.73223602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2394131E-03 (-0.8414026E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1620498 magnetization
Broyden mixing:
rms(total) = 0.18784E-02 rms(broyden)= 0.18039E-02
rms(prec ) = 0.19260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
6.0489 2.7604 2.5078 2.2516 1.2260 1.2260 1.2392 1.2392 0.9281 0.9281
0.9087 0.9087 0.9583 0.6477 0.6477 0.7349 0.7349 0.0889 0.2508 0.3259
0.4520 0.5691 0.6505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.23004174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18229968
PAW double counting = 35043.25384911 -34373.79366465
entropy T*S EENTRO = -0.04981602
eigenvalues EBANDS = -2613.92764552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74909354 eV
energy without entropy = -442.69927753 energy(sigma->0) = -442.73248820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1246638E-03 (-0.7860187E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1638390 magnetization
Broyden mixing:
rms(total) = 0.35476E-02 rms(broyden)= 0.35277E-02
rms(prec ) = 0.40813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
6.2578 2.7891 2.7891 2.2692 1.2682 1.2682 1.1906 1.1906 1.0405 1.0405
0.8954 0.8954 0.9358 0.6481 0.6481 0.7354 0.7354 0.0889 0.2508 0.7126
0.3259 0.4520 0.5783 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.19749890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18183584
PAW double counting = 35043.37753434 -34373.91717679
entropy T*S EENTRO = -0.05000338
eigenvalues EBANDS = -2613.95983490
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74921821 eV
energy without entropy = -442.69921483 energy(sigma->0) = -442.73255042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2486530E-04 (-0.1789602E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1634588 magnetization
Broyden mixing:
rms(total) = 0.27710E-02 rms(broyden)= 0.27708E-02
rms(prec ) = 0.31936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
6.4411 2.7664 2.7664 2.2584 1.3369 1.3369 1.1464 1.1464 1.1957 1.1957
0.8854 0.8854 0.0889 0.6483 0.6483 0.8626 0.2508 0.3259 0.7000 0.7000
0.4520 0.6725 0.5691 0.6322 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.18916090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18293224
PAW double counting = 35044.25037984 -34374.79039973
entropy T*S EENTRO = -0.05000414
eigenvalues EBANDS = -2613.96891598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74924307 eV
energy without entropy = -442.69923894 energy(sigma->0) = -442.73257503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1190859E-04 (-0.4104592E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1632535 magnetization
Broyden mixing:
rms(total) = 0.23717E-02 rms(broyden)= 0.23712E-02
rms(prec ) = 0.27402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
6.8874 2.8525 2.8525 2.3528 1.6333 1.6333 1.0803 1.0803 1.0955 1.0955
0.8850 0.8850 0.9147 0.9147 0.0889 0.6478 0.6478 0.7746 0.7746 0.7662
0.7662 0.2508 0.3259 0.4520 0.5644 0.5943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.17508916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18286459
PAW double counting = 35044.44650348 -34374.98674798
entropy T*S EENTRO = -0.04997112
eigenvalues EBANDS = -2613.98274038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74925498 eV
energy without entropy = -442.69928386 energy(sigma->0) = -442.73259794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1714536E-04 (-0.5675893E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1627583 magnetization
Broyden mixing:
rms(total) = 0.13702E-02 rms(broyden)= 0.13671E-02
rms(prec ) = 0.15946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
7.2656 2.7772 2.7772 2.4680 1.7819 1.7819 1.0174 1.0174 1.0710 1.0710
1.0816 1.0816 0.8899 0.8899 0.9063 0.9063 0.6479 0.6479 0.0889 0.7542
0.7542 0.2508 0.3259 0.4520 0.6837 0.5787 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.15759592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18340025
PAW double counting = 35044.72518984 -34375.26564614
entropy T*S EENTRO = -0.05000172
eigenvalues EBANDS = -2614.00054403
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74927213 eV
energy without entropy = -442.69927041 energy(sigma->0) = -442.73260489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1133664E-04 (-0.7697921E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1623528 magnetization
Broyden mixing:
rms(total) = 0.53727E-03 rms(broyden)= 0.53120E-03
rms(prec ) = 0.62832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
7.2446 2.6894 2.6894 2.5712 1.8695 1.8695 1.1734 1.1734 1.0084 1.0084
1.0275 1.0275 0.8835 0.8835 0.9180 0.9180 0.6479 0.6479 0.7473 0.7473
0.0889 0.2508 0.3259 0.4520 0.6579 0.5715 0.5028 0.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.14360354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18369095
PAW double counting = 35045.11231167 -34375.65292227
entropy T*S EENTRO = -0.04997199
eigenvalues EBANDS = -2614.01471388
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74928346 eV
energy without entropy = -442.69931148 energy(sigma->0) = -442.73262614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3315265E-05 (-0.2108078E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1623528 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22685.93405139
-Hartree energ DENC = -37356.13373556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18357254
PAW double counting = 35045.05821709 -34375.59869877
entropy T*S EENTRO = -0.04996696
eigenvalues EBANDS = -2614.02460071
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.74928678 eV
energy without entropy = -442.69931982 energy(sigma->0) = -442.73263113
--------------------------------------------------------------------------------------------------------
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 -89.8540 2 -89.8903 3 -89.8534 4 -89.8654 5 -90.0164
6 -90.0014 7 -89.7244 8 -90.1896 9 -89.7384 10 -90.1825
11 -90.6716 12 -89.8256 13 -89.8726 14 -89.8352 15 -89.9220
16 -89.9993 17 -89.9806 18 -89.8529 19 -90.1770 20 -89.8389
21 -90.1854 22 -89.8516 23 -89.9012 24 -89.8527 25 -89.8519
26 -90.1437 27 -90.0303 28 -89.7090 29 -90.1923 30 -89.7370
31 -90.1846 32 -89.8290 33 -89.8723 34 -89.8342 35 -89.9188
36 -89.9873 37 -90.1882 38 -89.8860 39 -90.1762 40 -89.8967
41 -90.1886 42 -90.6165 43 -76.8836 44 -76.8267 45 -76.9619
46 -76.9646 47 -76.7556 48 -76.7849 49 -76.9632 50 -76.9616
51 -76.6122 52 -76.8408 53 -76.9577 54 -76.9633 55 -76.7795
56 -76.7880 57 -76.9645 58 -76.9591 59 -40.0226 60 -40.2635
61 -40.2958 62 -39.9378 63 -40.0749 64 -40.2924 65 -40.2655
66 -40.4664 67 -39.9866 68 -40.2721 69 -40.2919 70 -39.9252
71 -40.2937 72 -40.2621 73 -36.4037 74 -68.9177 75 -80.9461
76 -80.6198 77 -80.6495 78 -80.8979 79 -77.2254 80 -78.3387
E-fermi : -0.8793 XC(G=0): -5.5453 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3070 2.00000
2 -25.2814 2.00000
3 -24.6939 2.00000
4 -24.6043 2.00000
5 -21.7013 2.00000
6 -21.6580 2.00000
7 -21.6232 2.00000
8 -21.4706 2.00000
9 -21.1707 2.00000
10 -21.1706 2.00000
11 -21.1681 2.00000
12 -21.1637 2.00000
13 -21.0606 2.00000
14 -20.9897 2.00000
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16 -20.9199 2.00000
17 -20.8691 2.00000
18 -20.7963 2.00000
19 -20.7316 2.00000
20 -20.6707 2.00000
21 -20.4510 2.00000
22 -20.1402 2.00000
23 -16.0531 2.00000
24 -12.3786 2.00000
25 -11.7057 2.00000
26 -11.3885 2.00000
27 -11.3049 2.00000
28 -10.9915 2.00000
29 -10.9794 2.00000
30 -10.7530 2.00000
31 -10.6586 2.00000
32 -10.5441 2.00000
33 -10.4894 2.00000
34 -10.3600 2.00000
35 -10.3345 2.00000
36 -10.2410 2.00000
37 -10.2249 2.00000
38 -10.1263 2.00000
39 -10.0645 2.00000
40 -10.0516 2.00000
41 -9.7495 2.00000
42 -9.7147 2.00000
43 -9.6528 2.00000
44 -9.6414 2.00000
45 -9.5764 2.00000
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47 -9.3985 2.00000
48 -9.1507 2.00000
49 -9.1033 2.00000
50 -8.9135 2.00000
51 -8.8799 2.00000
52 -8.7383 2.00000
53 -8.6936 2.00000
54 -8.5305 2.00000
55 -8.3728 2.00000
56 -8.1632 2.00000
57 -8.1412 2.00000
58 -8.0152 2.00000
59 -7.8384 2.00000
60 -7.8091 2.00000
61 -7.7127 2.00000
62 -7.6382 2.00000
63 -7.6283 2.00000
64 -7.5623 2.00000
65 -7.2034 2.00000
66 -7.1254 2.00000
67 -7.0981 2.00000
68 -7.0570 2.00000
69 -7.0020 2.00000
70 -6.9545 2.00000
71 -6.9497 2.00000
72 -6.8856 2.00000
73 -6.8369 2.00000
74 -6.7511 2.00000
75 -6.7074 2.00000
76 -6.6232 2.00000
77 -6.5397 2.00000
78 -6.3931 2.00000
79 -6.3430 2.00000
80 -6.2549 2.00000
81 -6.0247 2.00000
82 -5.9200 2.00000
83 -5.8661 2.00000
84 -5.8316 2.00000
85 -5.7673 2.00000
86 -5.7138 2.00000
87 -5.7120 2.00000
88 -5.6654 2.00000
89 -5.6148 2.00000
90 -5.5601 2.00000
91 -5.4330 2.00000
92 -5.4126 2.00000
93 -5.2854 2.00000
94 -5.2306 2.00000
95 -5.1215 2.00000
96 -5.0456 2.00000
97 -5.0028 2.00000
98 -4.9912 2.00000
99 -4.9844 2.00000
100 -4.9480 2.00000
101 -4.8707 2.00000
102 -4.8223 2.00000
103 -4.8120 2.00000
104 -4.7372 2.00000
105 -4.7079 2.00000
106 -4.6870 2.00000
107 -4.6474 2.00000
108 -4.6335 2.00000
109 -4.6002 2.00000
110 -4.5901 2.00000
111 -4.5574 2.00000
112 -4.5101 2.00000
113 -4.4708 2.00000
114 -4.4219 2.00000
115 -4.3947 2.00000
116 -4.3611 2.00000
117 -4.2295 2.00000
118 -4.1617 2.00000
119 -4.1596 2.00000
120 -4.1131 2.00000
121 -4.0990 2.00000
122 -4.0693 2.00000
123 -3.8260 2.00000
124 -3.7541 2.00000
125 -3.7418 2.00000
126 -3.7258 2.00000
127 -3.6567 2.00000
128 -3.5926 2.00000
129 -3.5559 2.00000
130 -3.5174 2.00000
131 -3.4949 2.00000
132 -3.4750 2.00000
133 -3.4730 2.00000
134 -3.2120 2.00000
135 -3.1742 2.00000
136 -2.7516 2.00000
137 -2.6672 2.00000
138 -2.6476 2.00000
139 -2.5617 2.00000
140 -2.4658 2.00000
141 -2.3487 2.00000
142 -2.3454 2.00000
143 -2.3409 2.00000
144 -2.3113 2.00000
145 -2.2597 2.00000
146 -2.2503 2.00000
147 -2.2377 2.00000
148 -2.2277 2.00000
149 -2.1791 2.00000
150 -2.1248 2.00000
151 -2.0953 2.00000
152 -1.9778 2.00000
153 -1.9561 2.00000
154 -1.8547 2.00000
155 -1.7763 2.00000
156 -1.7066 2.00000
157 -1.6529 2.00000
158 -1.4456 2.00046
159 -1.2137 2.03955
160 -1.1034 2.06708
161 -0.9877 1.78474
162 -0.9543 1.58845
163 -0.8661 0.88895
164 -0.6658 -0.06157
165 0.2893 -0.00000
166 0.6160 -0.00000
167 0.6248 -0.00000
168 0.6856 -0.00000
169 0.6892 -0.00000
170 0.6920 -0.00000
171 0.8628 -0.00000
172 0.8948 -0.00000
173 0.9437 -0.00000
174 0.9740 -0.00000
175 1.0354 -0.00000
176 1.1890 -0.00000
177 1.2102 -0.00000
178 1.3598 -0.00000
179 1.5156 -0.00000
180 1.5863 -0.00000
181 1.6799 -0.00000
182 1.6863 -0.00000
183 2.0495 -0.00000
184 2.0614 -0.00000
185 2.1255 -0.00000
186 2.2056 -0.00000
187 2.2098 -0.00000
188 2.2582 -0.00000
189 2.3894 -0.00000
190 2.4120 -0.00000
191 2.4441 -0.00000
192 2.4652 -0.00000
193 2.5001 -0.00000
194 2.5181 -0.00000
195 2.5529 -0.00000
196 2.7899 -0.00000
197 2.7981 -0.00000
198 2.8690 -0.00000
199 2.9703 -0.00000
200 3.1321 -0.00000
201 3.1584 -0.00000
202 3.1672 -0.00000
203 3.1730 -0.00000
204 3.1876 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2984 2.00000
2 -25.2887 2.00000
3 -24.6935 2.00000
4 -24.6036 2.00000
5 -21.5441 2.00000
6 -21.5428 2.00000
7 -21.5110 2.00000
8 -21.5096 2.00000
9 -21.4700 2.00000
10 -21.4580 2.00000
11 -21.4371 2.00000
12 -20.9696 2.00000
13 -20.9416 2.00000
14 -20.8656 2.00000
15 -20.8521 2.00000
16 -20.8501 2.00000
17 -20.8122 2.00000
18 -20.8095 2.00000
19 -20.7948 2.00000
20 -20.6156 2.00000
21 -20.6097 2.00000
22 -20.1394 2.00000
23 -16.0524 2.00000
24 -11.8533 2.00000
25 -11.8442 2.00000
26 -11.2436 2.00000
27 -11.2202 2.00000
28 -11.0373 2.00000
29 -10.9636 2.00000
30 -10.8482 2.00000
31 -10.8392 2.00000
32 -10.7923 2.00000
33 -10.6829 2.00000
34 -10.6018 2.00000
35 -10.5669 2.00000
36 -10.3830 2.00000
37 -10.3257 2.00000
38 -10.3193 2.00000
39 -10.2930 2.00000
40 -9.8263 2.00000
41 -9.7783 2.00000
42 -9.7465 2.00000
43 -9.6205 2.00000
44 -9.6007 2.00000
45 -9.5141 2.00000
46 -9.4521 2.00000
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48 -9.3837 2.00000
49 -9.3799 2.00000
50 -8.7833 2.00000
51 -8.7014 2.00000
52 -8.6924 2.00000
53 -8.4765 2.00000
54 -8.4660 2.00000
55 -8.3918 2.00000
56 -8.2895 2.00000
57 -8.1133 2.00000
58 -8.0173 2.00000
59 -7.8579 2.00000
60 -7.5504 2.00000
61 -7.5358 2.00000
62 -7.5014 2.00000
63 -7.4616 2.00000
64 -7.3981 2.00000
65 -7.3680 2.00000
66 -7.2338 2.00000
67 -7.0365 2.00000
68 -6.9731 2.00000
69 -6.8977 2.00000
70 -6.8821 2.00000
71 -6.7058 2.00000
72 -6.6677 2.00000
73 -6.5421 2.00000
74 -6.4843 2.00000
75 -6.3879 2.00000
76 -6.1324 2.00000
77 -6.0735 2.00000
78 -6.0122 2.00000
79 -5.9595 2.00000
80 -5.9207 2.00000
81 -5.9033 2.00000
82 -5.8553 2.00000
83 -5.8266 2.00000
84 -5.7833 2.00000
85 -5.6906 2.00000
86 -5.6456 2.00000
87 -5.5708 2.00000
88 -5.4641 2.00000
89 -5.4432 2.00000
90 -5.4364 2.00000
91 -5.3699 2.00000
92 -5.3537 2.00000
93 -5.3383 2.00000
94 -5.3137 2.00000
95 -5.2158 2.00000
96 -5.1930 2.00000
97 -5.1085 2.00000
98 -5.0706 2.00000
99 -5.0450 2.00000
100 -5.0099 2.00000
101 -4.9722 2.00000
102 -4.9352 2.00000
103 -4.9308 2.00000
104 -4.8883 2.00000
105 -4.8842 2.00000
106 -4.8139 2.00000
107 -4.7007 2.00000
108 -4.6789 2.00000
109 -4.6134 2.00000
110 -4.5948 2.00000
111 -4.5629 2.00000
112 -4.5340 2.00000
113 -4.5128 2.00000
114 -4.4578 2.00000
115 -4.4095 2.00000
116 -4.3320 2.00000
117 -4.3084 2.00000
118 -4.2571 2.00000
119 -4.2305 2.00000
120 -4.1066 2.00000
121 -4.0861 2.00000
122 -3.9878 2.00000
123 -3.9694 2.00000
124 -3.9331 2.00000
125 -3.9164 2.00000
126 -3.8469 2.00000
127 -3.8402 2.00000
128 -3.6993 2.00000
129 -3.6733 2.00000
130 -3.5852 2.00000
131 -3.4618 2.00000
132 -3.4345 2.00000
133 -3.3766 2.00000
134 -3.3553 2.00000
135 -3.2788 2.00000
136 -3.2618 2.00000
137 -3.1157 2.00000
138 -3.1062 2.00000
139 -3.0947 2.00000
140 -3.0465 2.00000
141 -2.9337 2.00000
142 -2.8960 2.00000
143 -2.7480 2.00000
144 -2.6724 2.00000
145 -2.6501 2.00000
146 -2.3415 2.00000
147 -2.3355 2.00000
148 -2.2514 2.00000
149 -2.2297 2.00000
150 -2.2256 2.00000
151 -2.2019 2.00000
152 -2.1672 2.00000
153 -2.0486 2.00000
154 -2.0429 2.00000
155 -1.9478 2.00000
156 -1.9102 2.00000
157 -1.8822 2.00000
158 -1.8578 2.00000
159 -1.7486 2.00000
160 -1.7118 2.00000
161 -1.6794 2.00000
162 -1.1019 2.06647
163 -0.9655 1.65964
164 -0.8687 0.91080
165 0.3612 -0.00000
166 0.3707 -0.00000
167 0.8269 -0.00000
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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
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Hartree 33005.99884-27734.22813 32084.03201 82.41169 -59.06338 -15.29158
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Total -1.7684342 -20.3433862 -17.1938821 1.4820399 -0.9967566 -3.0884755
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VOLUME and BASIS-vectors are now :
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0.379E+02 -.832E+02 0.285E+02 -.431E+02 0.842E+02 -.328E+02 0.519E+01 -.981E+00 0.433E+01 0.128E-03 -.111E-02 0.487E-04
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0.338E+02 -.844E+02 -.331E+02 -.388E+02 0.853E+02 0.375E+02 0.495E+01 -.918E+00 -.441E+01 -.186E-03 -.111E-02 0.707E-04
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0.194E+02 -.111E+03 -.272E+02 -.199E+02 0.113E+03 0.275E+02 0.110E+00 -.144E+01 -.685E-01 -.829E-03 -.297E-02 0.141E-02
0.248E+02 -.467E+03 -.462E+02 -.282E+02 0.476E+03 0.485E+02 0.339E+01 -.796E+01 -.186E+01 -.206E-02 -.120E-01 0.385E-02
-.221E+03 -.756E+03 -.673E+02 0.264E+03 0.770E+03 0.606E+02 -.426E+02 -.147E+02 0.661E+01 0.196E-02 -.892E-02 0.240E-02
0.783E+01 -.759E+03 0.358E+03 -.739E+01 0.782E+03 -.401E+03 0.780E-01 -.229E+02 0.437E+02 -.318E-02 -.103E-01 -.382E-02
0.518E+02 -.783E+03 -.334E+03 -.631E+02 0.801E+03 0.378E+03 0.113E+02 -.174E+02 -.440E+02 0.226E-03 -.786E-02 0.207E-02
0.216E+03 -.736E+03 0.178E+02 -.254E+03 0.749E+03 -.866E+01 0.376E+02 -.128E+02 -.889E+01 -.168E-02 -.883E-02 0.289E-03
0.799E+02 -.820E+03 -.120E+03 -.812E+02 0.836E+03 0.121E+03 0.131E+01 -.175E+02 -.120E+01 -.374E-02 0.278E-02 0.692E-02
-.179E+03 -.820E+03 0.246E+03 0.184E+03 0.826E+03 -.250E+03 -.338E+01 -.576E+01 0.401E+01 0.345E-02 -.818E-02 -.473E-02
-----------------------------------------------------------------------------------------------
-.946E+02 0.317E+02 0.197E+02 -.114E-12 0.125E-11 -.114E-12 0.946E+02 -.316E+02 -.197E+02 -.766E-02 -.106E+00 0.105E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50187 7.78015 0.68244 -0.001925 -0.005322 -0.006508
6.50541 9.75487 4.81721 -0.005659 0.000502 0.015441
0.75350 7.77739 2.09047 0.001602 -0.007685 0.006184
0.75626 9.70463 3.44507 -0.008549 0.002747 -0.013133
6.56241 13.71383 4.72946 0.026907 -0.114536 -0.119650
0.79070 13.60827 3.32716 -0.007854 0.007139 0.010261
6.49991 11.60993 0.71284 -0.014917 0.019809 -0.009548
6.47392 5.80794 4.79124 0.001813 0.000764 0.002657
0.75952 11.60779 2.08748 0.005010 -0.000608 0.003306
0.72605 5.79035 3.40292 0.002478 -0.006379 -0.003976
2.64892 16.62165 5.66456 -0.905996 0.777705 -0.044192
6.50330 7.79349 6.11794 0.005643 0.002014 -0.003194
6.50772 9.71834 10.17563 -0.004800 0.011089 0.013335
0.75495 7.80788 7.51917 0.004933 -0.002985 0.018423
0.76342 9.78931 8.80512 -0.001143 -0.005521 -0.024638
6.52188 13.59982 10.29303 -0.061681 -0.051692 0.016908
0.76662 13.69859 8.91271 -0.279734 -2.195069 1.213003
6.51703 11.75398 6.08848 -0.001378 -0.027383 -0.008281
6.47395 5.78885 10.21632 0.008943 -0.006170 0.000482
0.76451 11.77666 7.49864 -0.025606 -0.078780 0.023216
0.72707 5.81279 8.83218 0.005786 -0.003095 -0.013957
2.66943 7.77984 0.68334 0.001438 -0.004229 -0.005385
2.67600 9.74346 4.81154 0.004161 0.004590 0.002736
4.58610 7.78104 2.08903 -0.003205 0.000293 0.009381
4.59286 9.70962 3.44346 -0.000317 0.006969 -0.007763
2.70472 13.65084 4.70131 0.002696 -0.058153 -0.133759
4.64143 13.65988 3.35944 0.040789 -0.135852 -0.050578
2.68903 11.60583 0.72548 0.020196 0.030587 -0.007424
2.64202 5.80231 4.79047 0.006260 -0.005106 -0.002819
4.60204 11.63718 2.12104 -0.005543 -0.037220 0.003122
4.55821 5.79323 3.40205 0.005116 -0.004327 -0.001087
2.66885 7.78642 6.11731 0.001140 0.005545 -0.001422
2.67957 9.71922 10.17938 0.002045 0.009191 0.017899
4.58575 7.79880 7.51432 0.006195 0.000124 0.007702
4.59345 9.77244 8.80309 -0.006232 -0.002580 -0.009614
2.68298 13.59393 10.31039 -0.014897 -0.072607 0.015891
4.58686 13.67464 8.91029 -0.024735 -0.013699 0.083208
2.68251 11.72994 6.09504 0.001421 -0.014150 0.025467
2.64231 5.78879 10.21747 0.005405 -0.006833 0.000748
4.60044 11.75511 7.49662 -0.001079 0.013268 0.015574
4.55778 5.80810 8.83165 0.005120 -0.005604 -0.006582
4.60394 16.71496 8.03385 0.069284 -0.014594 0.115390
2.64755 14.98654 5.67372 0.590332 0.158654 -0.192540
0.86022 14.93175 2.28764 -0.000871 -0.019780 0.022639
2.55838 4.50351 5.86373 0.005422 0.013967 0.003453
0.64129 4.48198 2.34120 0.001492 0.008119 -0.006338
2.77193 14.91756 0.50189 0.023518 -0.014493 -0.013612
0.89967 15.09475 8.24530 -0.993623 4.794267 -2.455198
2.55782 4.48326 0.44513 0.002549 0.007905 0.005188
0.64365 4.52684 7.74387 0.002111 0.003164 -0.007035
6.54745 15.04459 5.70235 -0.057289 0.153803 0.159409
4.71721 14.93414 2.26609 -0.046384 0.054466 0.122695
6.38926 4.51158 5.86739 0.003471 0.012037 0.002121
4.47516 4.48529 2.33969 0.002083 0.010947 -0.004405
6.60552 14.93124 0.47791 0.027372 -0.015079 -0.026623
4.54363 15.07659 8.04864 -0.019009 0.025418 -0.041320
6.39059 4.48360 0.44435 0.001103 0.010650 0.005655
4.47383 4.52001 7.74603 0.002248 0.006044 -0.006357
0.09411 15.03414 1.63684 -0.000172 -0.001055 0.006088
7.14966 4.42818 6.51989 -0.000454 -0.007874 -0.003973
1.39973 4.39233 1.68906 -0.000392 -0.007044 0.003059
2.00773 15.03285 1.15459 -0.003064 0.002009 -0.008793
0.34510 15.88643 7.82932 1.331818 -2.310601 1.258461
7.14835 4.39552 1.09782 -0.000709 -0.008794 -0.006416
1.40524 4.43643 7.09372 -0.002268 -0.008917 0.004732
7.24463 15.73310 5.69835 0.006968 0.019657 -0.172607
3.93562 15.04309 1.63394 -0.014897 -0.000082 -0.009866
3.31761 4.41944 6.51710 0.001427 -0.008255 -0.004609
5.23317 4.39603 1.68674 -0.001502 -0.006836 0.005241
5.84372 15.03237 1.13884 -0.004068 0.016077 -0.012452
3.31666 4.39462 1.09707 -0.002568 -0.007195 -0.004062
5.23487 4.43379 7.09453 -0.000156 -0.010391 0.004045
3.45780 18.67047 6.96941 -0.389823 0.720539 0.267172
3.56029 17.37188 6.87102 -0.014481 0.326695 0.516994
6.13678 17.10538 7.81793 0.309762 0.021406 -0.065057
2.67026 17.25546 4.20371 0.520833 -0.517723 -0.061432
4.24053 17.23892 9.49233 -0.052764 0.006434 0.055587
1.10190 16.90443 6.03063 -0.867209 0.051079 0.294570
3.28113 20.04713 7.21254 -0.018557 -1.656425 0.086251
4.32680 18.85923 5.67781 0.798623 0.165048 -0.867493
-----------------------------------------------------------------------------------
total drift: 0.002354 -0.000861 0.041667
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.7492867799 eV
energy without entropy= -442.6993198227 energy(sigma->0) = -442.73263113
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.926 0.061 1.711
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.926 0.167 1.798
6 0.709 0.929 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.149 1.772
11 0.630 0.955 0.482 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.704
16 0.713 0.922 0.151 1.787
17 0.707 0.957 0.221 1.885
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.919 0.055 1.701
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.921 0.166 1.792
27 0.709 0.923 0.152 1.784
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.934 0.058 1.719
31 0.706 0.916 0.149 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.713 0.922 0.152 1.786
37 0.705 0.911 0.167 1.783
38 0.725 0.923 0.056 1.704
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.628 0.958 0.490 2.077
43 1.240 2.967 0.006 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.233 2.971 0.007 4.212
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.242 2.948 0.010 4.200
52 1.246 2.938 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.236 2.971 0.005 4.212
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 0.136 0.006 0.000 0.142
63 0.122 0.004 0.000 0.127
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.093 0.003 0.000 0.096
74 0.992 2.131 0.008 3.131
75 1.472 3.756 0.005 5.234
76 1.476 3.745 0.006 5.227
77 1.475 3.750 0.006 5.230
78 1.470 3.765 0.005 5.241
79 1.486 3.618 0.001 5.106
80 1.500 3.587 0.002 5.089
--------------------------------------------------
tot 61.76 110.41 5.07 177.24
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 853.489
User time (sec): 851.549
System time (sec): 1.940
Elapsed time (sec): 853.845
Maximum memory used (kb): 1610052.
Average memory used (kb): N/A
Minor page faults: 191501
Major page faults: 0
Voluntary context switches: 10231